Chemistry Books

Book SynopsisPart I: Fundamentals of ultrasound This part will cover the main basic principles of ultrasound generation and propagation and those phenomena related to low and high intensity ultrasound applications. The mechanisms involved in food analysis and process monitoring and in food process intensification will be shown. Part II: Low intensity ultrasound applicationsLow intensity ultrasound applications have been used for non-destructive food analysis as well as for process monitoring. Ultrasonic techniques, based on velocity, attenuation or frequency spectrum analysis, may be considered as rapid, simple, portable and suitable for on-line measurements. Although industrial applications of low-intensity ultrasound, such as meat carcass evaluation, have been used in the food industry for decades, this section will cover the most novel applications, which could be considered as highly relevant for future application in the food industry. Chapters addressing this issue will Table of ContentsAbout the IFST Advances in Food Science Book Series xvi List of Contributors xvii Preface xx Part 1 Fundamentals of Ultrasound 1 1 Basic Principles of Ultrasound 3Juan A. Gallego‐Juárez 1.1 Introduction 4 1.2 Generation and Detection of Ultrasonic Waves: Basic Transducer Types 5 1.3 Basic Principles of Ultrasonic Wave Propagation 12 1.4 Basic Principles of Ultrasound Applications 15 1.4.1 Low‐intensity Applications 15 1.4.2 High‐intensity Effects and Applications: Power Ultrasound 18 1.5 Conclusions 23 Acknowledgments 24 References 24 Part 2 Low‐intensity Ultrasound Applications 27 Section 2.1 Food and Process Control 29 2 Ultrasonic Particle Sizing in Emulsions 30M.J. Holmes and M.J.W. Povey 2.1 Introduction 30 2.2 Definitions: Emulsions and Ultrasound 32 2.3 Theoretical Models of Ultrasound Propagation in Emulsions 35 2.4 Diffraction and Scattering 41 2.5 Multiple Scattering 44 2.6 Mode Conversions 46 2.7 Perturbation Solutions 49 2.8 Two‐particle Models 53 2.9 Practical Particle Sizing Techniques 55 2.10 Conclusion 60 Acknowledgements 60 References 60 3 Ultrasonic Applications in Bakery Products 65J. Salazar, J.A. Chávez, A. Turó, and M.J. Garcia‐Hernández 3.1 Introduction 65 3.2 Ultrasonic Properties of Materials 67 3.2.1 Ultrasonic Velocity 68 3.2.2 Attenuation 69 3.2.3 Acoustic Impedance 69 3.3 Experimental Set‐up for Ultrasonic Measurements 70 3.3.1 Bread Dough 70 3.3.2 Cake Batter 71 3.4 Experimental Results and Discussion 71 3.4.1 Wheat Dough 72 3.4.2 Rice Dough 78 3.4.3 Cake Batter 81 3.5 Discussion and Conclusion 82 References 82 4 Characterization of Pork Meat Products using Ultrasound 86J.V. Garcia‐Pérez, M. De Prados, and J. Benedito 4.1 Introduction 86 4.2 Ultrasonic Measurements: Devices and Parameters 89 4.3 Assessment of Fat Properties 91 4.3.1 Influence of Temperature on Ultrasonic Velocity 91 4.3.2 Classification of Meat Products by means of their Fat Melting/ Crystallization Behavior 92 4.3.3 Monitoring of Fat Melting/Crystallization 97 4.4 Composition Assessment 101 4.5 Textural Properties 104 4.6 New Trends 108 Acknowledgements 110 References 110 5 The Application of Ultrasonics for Oil Characterization 115P. Kiełczyński 5.1 Introduction 116 5.1.1 Classical Methods for the Investigation of Physicochemical Parameters of Oils and Liquid Foodstuffs 117 5.1.2 Ultrasonic Methods 117 5.1.3 High‐pressure Physicochemical Properties of Oils 120 5.2 Physicochemical Parameters of Liquids (Oils) that can be Evaluated by means of Ultrasonic Methods 121 5.2.1 Ultrasonic Wave Velocity and Density Measurement 121 5.2.2 Measurement of Sound Velocity, Density, and Liquid Viscosity 124 5.3 Ultrasonic Measurements 125 5.3.1 Sound Velocity 125 5.3.2 Viscosity 128 5.3.3 Attenuation 129 5.4 Measurements of Selected Physicochemical Parameters of Oils at Elevated Pressures and Various Values of Temperature 130 5.4.1 Sound Velocity 131 5.4.2 Density 131 5.4.3 Numerical Approximation of Density and Sound Velocity 131 5.4.4 Adiabatic Compressibility 132 5.4.5 Isothermal Compressibility 133 5.4.6 Isobaric Thermal Expansion Coefficient 134 5.4.7 Specific Heat Capacity 134 5.4.8 Surface Tension 134 5.4.9 Investigation of High‐pressure Phase Transitions in Oils by Ultrasonic Methods 135 5.5 Conclusions 138 List of Symbols 139 References 141 6 Bioprocess Monitoring using Low‐intensity Ultrasound: Measuring Transformations in Liquid Compositions 146L. Elvira, P. Resa, P. Castro, S. Kant Shukla, C. Sierra, C. Aparicio, C. Durán, and F. Montero de Espinosa 6.1 Introduction 147 6.2 Physical Models for Bioprocess‐related Media 149 6.2.1 Modelling the Medium 149 6.2.2 Modelling the Bioprocess: Obtaining Information about the Medium Composition 154 6.3 Ultrasonic Measurement Techniques for Bioprocess Monitoring and Instrumentation 156 6.3.1 Measurement Based on Pulsed‐wave Techniques 156 6.3.2 Measurement Based on Resonance Techniques 158 6.3.3 Control of External Conditions: Temperature and Pressure 161 6.4 Applications of Ultrasonic Technologies to Bioprocess Monitoring 161 6.4.1 Enzymatic Processes 161 6.4.2 Fermentative Processes 165 6.4.3 Microbial Growth 168 References 171 Section 2.2 New Trends in Ultrasonic Non‐destructive Testing 175 7 Air‐coupled Ultrasonic Transducers 176T.E. Gomez Alvarez‐Arenas 7.1 Introduction 177 7.1.1 Low‐frequency (<60 kHz), High‐power Transducers 177 7.1.2 Low to Medium Frequency (<120 kHz), Relatively Low‐power Transducers 177 7.1.3 High‐frequency (>100 kHz), Relatively Low‐power Transducers 178 7.2 High‐frequency Transduction Technologies 178 7.2.1 Capacitive Transducers 179 7.2.2 Piezoelectric Transducers 179 7.2.3 Ferroelectret Polymer Film Transducers 182 7.3 Uses and Applications of High‐frequency (>100 kHz) Ultrasonic Air‐coupled Transducers 183 7.4 Design Criteria for High‐frequency Air‐coupled Transducers 187 7.4.1 Requirements Imposed by the Sample Insertion Loss 187 7.4.2 Main Design Parameters 191 7.5 Design of Wideband and High‐frequency (>100 kHz) Air‐coupled Piezoelectric Transducers 196 7.5.1 Materials Selection 196 7.5.2 The Ideal Piezoelectric Air‐coupled Transducer 200 7.5.3 The Realistic Piezoelectric Air‐coupled Transducer 201 7.5.4 Why can Piezoelectric Transducers not be Designed Following the Optimum Design? 206 7.5.5 Realistic Alternatives for the Design of Air‐coupled Piezoelectric Transducers 207 7.5.6 Optimization under Realistic Constraints: The ML Detuning Technique 209 7.6 High‐frequency and Wideband Piezoelectric Transducers: Realizations in the Frequency Range 0.20–2.0 MHz 213 7.7 Focusing Techniques 216 7.7.1 Geometrically Focused Transducer Aperture 217 7.7.2 Fresnel Zone Plates 217 7.7.3 Off‐axis Parabolic Mirror 218 References 218 8 Acoustic Microscopy 229N.J. Watson, M.J.W. Povey, and N.G. Parker 8.1 Introduction 230 8.2 Acoustic Microscope Theory 231 8.3 Acoustic Contrast 232 8.4 Focusing 233 8.5 Spatial Resolution 235 8.6 Temperature Effects 237 8.7 Generation of an Acoustic Image 238 8.8 Components and Operation of an Acoustic Microscope 238 8.8.1 Transducer 238 8.8.2 Sample Unit 242 8.8.3 Positioning System 244 8.8.4 Pulser and Receiver 244 8.8.5 Control Software 244 8.8.6 Sample Preparation and Operating Considerations 244 8.9 Combination of Acoustic Microscopy with other Techniques 245 8.10 Uses of Acoustic Microscopes in the Food Industry 245 8.11 Future Trends for Acoustic Microscopes in the Food Industry 249 8.11.1 Reduced Scanning Time 250 8.11.2 Easier Sample Preparation 250 8.11.3 Non‐immersion Operation 250 8.11.4 Non‐contact Scanning 250 8.12 Additional Resources 250 Acknowledgements 250 References 251 Part 3 High‐intensity Ultrasound Applications 255 Section 3.1 Ultrasound Applications in Liquid Systems 257 9 The Use of Ultrasound for the Inactivation of Microorganisms and Enzymes 258Cristina Arroyo and James G. Lyng 9.1 Introduction 259 9.2 Microbial Inactivation by Ultrasound 259 9.2.1 A Hint of History 259 9.2.2 Mode of Action and Structural Studies 260 9.2.3 Kinetics of Inactivation 264 9.2.4 Factors Affecting the Lethal Effect of Ultrasound 264 9.2.5 Ultrasound in Combination with other Hurdles 272 9.3 Enzyme Inactivation by Ultrasound 272 9.3.1 Alkaline Phosphatase (EC Number 3.1.3.1) 273 9.3.2 Lactoperoxidase (EC Number 1.11.1.7) 274 9.3.3 Lipase (EC number 3.1.1.3) 274 9.3.4 Lipoxygenase (EC Number 1.13.11.12) 275 9.3.5 Pectin Methylesterase (EC Number 3.1.1.11) 275 9.3.6 Peroxidases (EC Number 1.11.1.7) 276 9.3.7 Polyphenol Oxidases (EC Number 1.14.18.1) 277 9.3.8 Proteases 277 9.4 Conclusions and Future Trends 278 References 278 10 Ultrasonic Preparation of Food Emulsions 287A. Shanmugam and M. Ashokkumar 10.1 Introduction 287 10.2 Formation of Emulsions 288 10.3 Conventional Emulsification Techniques 290 10.4 Ultrasonic Emulsification 292 10.5 Factors Affecting Sono‐emulsification 293 10.5.1 Sonication Frequency 293 10.5.2 Sonication Power 294 10.5.3 Solution Temperature 295 10.5.4 Sonication Time 295 10.6 Role of Food Additives during Emulsification 295 10.6.1 Emulsifiers 295 10.6.2 Stabilizers 296 10.7 Case Studies on Ultrasonic Emulsification 297 10.8 Advantages of US over Other Emulsification Techniques 302 10.9 Conclusions 306 References 306 11 Osmotic Dehydration and Blanching: Ultrasonic Pre‐treatments 311Fabiano A.N. Fernandes and Sueli Rodrigues 11.1 Introduction 312 11.2 Fundamentals 312 11.3 Tissue Structure 315 11.4 Pre‐treatment Equipments 315 11.5 Mass Balances 315 11.5.1 Fick’s Law 315 11.5.2 Mass Transfer Model 317 11.5.3 Correlations 318 11.5.4 Water Loss and Sugar Gain 318 11.6 Osmotic Solutes 319 11.6.1 Binary Solutions 319 11.6.2 Ternary Solutions 320 11.7 Operating Conditions 320 11.7.1 Ultrasound Frequency 320 11.7.2 Osmotic Solution Concentration 321 11.7.3 Temperature 321 11.7.4 Immersion Time 321 11.8 Preservation 321 11.9 Quality Aspects 322 11.9.1 Vitamin C Content 322 11.9.2 Phenolics and Carotenoid Content 323 11.9.3 Sensory Evaluation 323 11.9.4 Color 323 11.9.5 Mechanical Behavior 324 References 325 12 Ultrasonically Assisted Extraction in Food Processing and the Challenges of Integrating Ultrasound into the Food Industry 329T.J. Mason and M. Vinatoru 12.1 General Introduction 330 12.2 Extraction Methods for Food Technology 331 12.2.1 Conventional Methods 331 12.2.2 Non‐conventional Methods 331 12.2.3 Ultrasonically Assisted Extraction 332 12.2.4 Conclusions 341 12.3 The Challenges of Integrating Ultrasound in the Food Industry 341 12.3.1 The Scale‐up of Liquid Processing 343 12.4 Concluding Remarks 349 References 350 Section 3.2 Ultrasound Applications in Gas and Supercritical Fluids Systems 354 13 Ultrasonic Levitation Technologies 355K. Nakamura 13.1 Introduction 355 13.2 Near‐field Acoustic Levitation of a Planer Object 356 13.2.1 Overview of Near‐field Acoustic Levitation 356 13.2.2 Model of Levitation 357 13.2.3 Levitation of Large Plate 359 13.3 Non‐contact Transport of a Glass Plate 360 13.3.1 Combination with a Motorized Stage 360 13.3.2 Horizontal Force 360 13.3.3 Non‐contact Transport Utilizing Traveling Wave Vibrations 361 13.3.4 Large‐scale Transporter 363 13.4 Levitation of Droplets in Standing Wave Field in Air 364 13.5 Non‐contact Manipulation of a Small Particle or Droplet in Air 366 13.5.1 High‐speed Transport of Particle/Droplet 366 13.5.2 Step‐by‐step Transport 367 13.5.3 Contactless Mixing of Two Droplets 368 13.6 Summary 369 References 369 14 Ultrasonically Assisted Drying 371J.A. Cárcel, J.V. Garcia‐Pérez, E. Riera, C. Rosselló, and A. Mulet 14.1 Introduction 372 14.2 Why Ultrasound can Intensify Drying Processes 373 14.3 Application of Ultrasound in Gas Media 373 14.4 Influence of Process Variables on the Ultrasonically Assisted Drying Rate 375 14.4.1 Drying Temperature 375 14.4.2 Air Velocity 376 14.4.3 Applied Ultrasonic Power 377 14.4.4 Product Structure 378 14.5 Influence of Ultrasound Application on the Quality of Dried Products 380 14.5.1 Microstructure 380 14.5.2 Physical Properties of Dried Materials 383 14.5.3 Chemical Composition 384 14.6 Main Conclusions and Research Trends 388 Acknowledgements 388 References 388 15 Microbial and Enzyme Inactivation by Ultrasound‐assisted Supercritical Fluids 392C. Ortuño and J. Benedito 15.1 Introduction 393 15.2 Microbial and Enzyme Inactivation by High‐power Ultrasound 393 15.3 Microbial and Enzyme Inactivation by Supercritical Carbon Dioxide 394 15.3.1 Microbial Inactivation Mechanisms by SC‐CO2 394 15.3.2 Factors Affecting SC‐CO2 Microbial Inactivation 396 15.3.3 Mechanisms and Factors in the SC‐CO2 Enzyme Inactivation 399 15.4 Combination of HPU and SC‐CO2 for Microbial/Enzyme Inactivation 400 15.4.1 Synergistic Effect of HPU in the SC‐CO2 Inactivation Process 400 15.4.2 Effect of Temperature, Pressure, and Culture Media on SC‐CO2+HPU Treatments 402 15.4.4 Effect of the Type of Microorganism/Enzyme 411 15.5 Conclusions 412 15.6 Recommendations 412 Acknowledgements 413 References 413 Section 3.3 Effect of Ultrasound on Food Constituents 417 16 Impact of High‐intensity Ultrasound on Protein Structure and Functionality during Food Processing 418M. Corzo‐Martínez, M. Villamiel, and F. Javier Moreno 16.1 Introduction 418 16.2 Effect of High‐intensity Ultrasound on Protein Structure and the Physicochemical Properties of Food Proteins 420 16.3 Effect of High‐intensity Ultrasound on the Technological Properties of Food Proteins 423 16.4 Effect of High‐intensity Ultrasound on Protein Glycation by the Maillard Reaction 426 16.5 Effect of High‐intensity Ultrasound on the Biological Properties of Food Proteins 428 16.6 Conclusions and Future Trends 430 Acknowledgements 431 References 431 17 Ultrasound Effects on Processes and Reactions Involving Carbohydrates 437A.C. Soria, M. Villamiel, and A. Montilla 17.1 Introduction 438 17.2 Sonophysical Effects 439 17.2.1 Depolymerization 439 17.2.2 Effects of Ultrasound on Functional Properties of Carbohydrates 441 17.2.3 Use of Ultrasound in Carbohydrate Chemistry 443 17.2.4 Crystallization 444 17.3 Sonochemical Effects on Carbohydrate Depolymerization 446 17.4 Effects of Ultrasound on Biotechnological Processes 448 17.4.1 Depolymerization 449 17.4.2 Other Bioprocesses 453 17.5 Conclusions and Future Trends 457 Acknowledgements 458 References 458 18 Effect of Ultrasound on the Physicochemical Properties of Lipids 464S. Martini 18.1 Introduction 464 18.2 Background 465 18.2.1 Definition of Ultrasound 465 18.2.2 Mechanism of Action of HIU 466 18.3 Modifying the Physical Properties of Lipids with HIU 467 18.3.1 Effect on the Induction Times of Crystallization 468 18.3.2 Effect on Microstructure 468 18.3.3 Effect on Solid Fat Content 472 18.3.4 Effect on Texture and Viscoelasticity 474 18.3.5 Effect on Melting Profile 475 18.3.6 Effect on Polymorphism 476 18.3.7 Effect on Phase Separation 477 18.3.8 Combination with Other Process Variables 477 18.3.9 Effect on Oxidation 478 18.3.10 Use of HIU in a Flow Cell 480 18.4 Concluding Remarks and Future Research 480 Acknowledgments 482 References 482 19 Effect of Ultrasound on Anthocyanins 485J.A. Moses, G. Rajauria, and B.K. Tiwari 19.1 Introduction 485 19.2 Anthocyanins: Chemistry and Sources 489 19.3 Degradation of Anthocyanins 490 19.4 Ultrasound‐assisted Extraction and Processing of Anthocyanins 491 19.5 Effect of Sonication on Anthocyanins 492 19.6 Mechanism of Anthocyanin Degradation 494 19.7 Kinetics of Anthocyanin Degradation 496 19.8 Conclusions 498 References 499 Epilogue 506 Index 508

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Book SynopsisThis book provides an overview for understanding an organization s working culture and provides guidance on why a good culture is essential for safe, cost-effective, and high quality operations.Table of ContentsSupplemental Material Available on the Web XIII Acronyms and Abbreviations XV Glossary XVII Acknowledgements XIX Preface XXIII Nomenclature XXVII Executive Summary XXIX 1 Introduction 1 1.1 Importance of Process Safety Culture 1 1.2 Definition of Process Safety Culture 2 1.3 Warning Signs of Poor Process Safety Culture 11 1.4 Leadership and Management Roles and Responsibilities 13 1.5 Organizational Culture, Process Safety Culture, and Business Success 15 1.6 Corporate Climate and Chemistry 17 1.7 Summary 17 1.8 References 20 2 Process Safety Culture Core Principles 23 2.1 Establish an Imperative for Process Safety 25 2.2 Provide Strong Leadership 29 2.3 Foster Mutual Trust 32 2.4 Ensure Open and Frank Communications 35 2.5 Maintain a Sense of Vulnerability 42 2.6 Understand and Act Upon Hazards/Risks 49 2.7 Empower Individuals to Successfully Fulfill their Process Safety Responsibilities 54 2.8 Defer to Expertise 57 2.9 Combat the Normalization of Deviance 59 2.10 Learn to Assess and Advance the Culture 67 2.11 Summary 72 2.12 References 73 3 Leadership for Process Safety Culture within the Organizational Structure 77 3.1 Definition of Process Safety Leadership 77 3.2 Characteristics of Leadership and Management in Process Safety Culture 83 3.3 Leadership Vs. Management 96 3.4 Consistency of Process Safety Messages 97 3.5 Turnover of Leadership, Succession Planning, and Organizational Management of Change 98 3.6 Summary 103 3.7 References 104 4 Applying the Core Principles of Process Safety Culture 107 4.1 Human Behavior and Process Safety Culture 107 4.2 Process Safety Culture and Compensation 109 4.3 Process Safety Culture and Ethics 113 4.4 External Influences on Culture 124 4.6 Summary 153 4.7 References 154 5 Aligning Culture with PSMS Elements 157 5.1 Senior Leader Element Grouping 160 5.2 Risk Management-Related Element Grouping 170 5.3 Process-Related Element Grouping 181 5.4 Worker-Related Element Grouping 190 5.5 References 201 6 Where Do You Start? 203 6.1 Introduction 203 6.2 Assess the Organization’s Process Safety Culture 204 6.3 Improving the Process Safety Culture of the Organization 225 6.4 Summary 236 6.5 References 237 7 Sustaining Process Safety Culture 239 7.2 Sustainability of Process Safety Culture 241 7.3 Process Safety Culture and Operational Excellence 248 7.4 Summary 251 7.5 References 253 Appendices 255 Appendix A: Echo Strategies White Paper 257 Appendix B: Other Safety & Process Safety Culture Frameworks 259 B.1 The Seven Basic Rules of the USA. Naval Nuclear Propulsion Program 259 B.2 Advancing Safety in the Oil and Gas Industry –Statement on Safety Culture (Canadian National Energy Board) 261 B.3 References 271 Appendix C: As Low as Reasonably Practicable 273 C.1 ALARP Principle 273 C.2 References 275 Appendix D High Reliability Organizations 277 D.1 The HRO Concept 277 D.2 References 286 Appendix E: Process Safety Culture Case Histories 287 E.1 Minimalist PSMS 287 E.2 – Peer Pressure to Startup 288 E.3 Taking a Minimalist Approach to Regulatory Applicability 290 E.4 Not Taking a Minimalist Approach to Process Safety Applicability 291 E.5 What Gets Measured Can Get Corrupted 291 E.6 KPIs That Always Satisfy 293 E.7 Abusing ITPM Extensions/Deferrals 295 E.8 The VPP Defense 296 E.9 Double Jeopardy 297 E.10 Best Case Consequences 298 E.11 New Kid in Town 299 E.12 The Blame Game 299 E.13 Conflicts of Interest 300 E.14 No Incidents? Not Always Good News 301 E.15 Check-the-Box Process Safety Management Systems 302 E.16 There’s No Energy for That Here 302 E.17 Not Invented Here 303 E.18 PHA Silos 304 E.19 Knowing What You Don’t Know 305 E.20 Bad News is Bad 306 E.21 The Co-Employment Trap 306 E.22 Stop Work Authority/Initiating an Emergency Shutdown 307 E.23 SWPs by the Numbers 308 E.24 Incomplete MOC 309 E.25 Post-MOCs 310 E.26 Mergers & Acquisitions 310 E.27 Poor Understanding of Hazard/Risk Leads to an Even Worse Normalization of Deviance 311 E.28 How Many Explosions Does It Take to Create a Sense of Vulnerability? 313 E.29 Disempowered to Perform Safety Responsibilities by “Omniscient“ Software 315 E.30 What We Have Here is a Failure to Communicate 316 E.31 Becoming the Best 317 E.32 High Sense of Vulnerability to One Dangerous Material Overwhelms the Sense of Vulnerability to Others 319 E.33 Not Empowered to Fulfill Safety Responsibilities? Maybe You Were All Along 321 E.34 Normalization of Ignorance 323 E.35 – Spark and Air Will Find Fuel 324 E.36 Operating Blind 325 E.37 Playing Jenga® with Process Safety Culture 327 E.38 Failure of Imagination? 328 E.39 Playing the Odds 329 E.40 Shutdown and Unsafe 331 E.41 Who, me? Yeah, you. Couldn’t be. Then who? 332 E.42 Blindness to Chemical Reactive Hazards Outside the Chemical Industry 334 E.43 Dominos, Downed-Man “Nos” 336 E.44 Mr. Potato Head Has Landed 337 E.45 Sabotage, Perhaps. But of the Plant or the Culture? 338 E.46 This is the Last Place I Thought We’d Have an Incident 339 E.47 References 341 Appendix F: Process Safety Culture Assessment Protocol 343 F.1 Introduction 343 F.2 Culture Assessment Protocol 343 F.3 References 380 Appendix G: Process Safety Culture & Human Behavior 381

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Book SynopsisFocuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies This highly-anticipated follow-up to Mark F. Horstemeyer's pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first bookwhich includes the theory and methods required for teaching the subject in the classroomIntegrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the Table of ContentsList of Contributors xix Foreword xxvii Preface xxix 1 Definition of ICME 1Mark F. Horstemeyer and S. S. Sahay 1.1 What ICME Is NOT 1 1.1.1 Adding Defects into a MechanicalTheory 1 1.1.2 Adding Microstructures to Finite Element Analysis (FEA) 2 1.1.3 Comparing Modeling Results to Structure–Property Experimental Results 2 1.1.4 Computational Materials 2 1.1.5 Design Materials for Manufacturing (Process–Structure–Property Relationships) 3 1.1.6 Simulation through the Process Chain 3 1.2 What ICME Is 4 1.2.1 Background 4 1.2.2 ICME Definition 5 1.2.3 Uncertainty 8 1.2.4 ICME Cyberinfrastructure 9 1.3 Industrial Perspective 10 1.4 Summary 15 References 15 Section I Body-Centered Cubic Materials 19 2 From Electrons to Atoms: Designing an Interatomic Potential for Fe–C Alloys 21Laalitha S. I. Liyanage, Seong-Gon Kim, Jeff Houze, Sungho Kim, Mark A. Tschopp, M. I. Baskes, and Mark F. Horstemeyer 2.1 Introduction 21 2.2 Methods 23 2.2.1 MEAM Calculations 24 2.2.2 DFT Calculations 24 2.3 Single-Element Potentials 25 2.3.1 Energy versus Volume Curves 25 2.3.1.1 Single-Element Material Properties 29 2.4 Construction of Fe–C Alloy Potential 29 2.5 Structural and Elastic Properties of Cementite 35 2.5.1 Single-Crystal Elastic Properties 36 2.5.2 Polycrystalline Elastic Properties 37 2.5.3 Surface Energies 37 2.5.4 Interstitial Energies 38 2.6 Properties of Hypothetical Crystal Structures 38 2.6.1 Energy versus Volume Curves for B1 and L12 Structures 38 2.6.2 Elastic Constants for B1 and L12 Structures 40 2.7 Thermal Properties of Cementite 40 2.7.1 Thermal Stability of Cementite 40 2.7.2 Melting Temperature Simulation 40 2.7.2.1 Preparation of Two-Phase Simulation Box 41 2.7.2.2 Two-Phase Simulation 41 2.8 Summary and Conclusions 44 Acknowledgments 45 References 45 3 Phase-Field Crystal Modeling: Integrating Density Functional Theory, Molecular Dynamics, and Phase-FieldModeling 49Mohsen Asle Zaeem and Ebrahim Asadi 3.1 Introduction to Phase-Field and Phase-Field Crystal Modeling 49 3.2 Governing Equations of Phase-Field Crystal (PFC) Models Derived from Density FunctionalTheory (DFT) 53 3.2.1 One-Mode PFC model 53 3.2.2 Two-Mode PFC Model 55 3.3 PFC Model Parameters by Molecular Dynamics Simulations 57 3.4 Case Study: Solid–Liquid Interface Properties of Fe 59 3.5 Case Study: Grain Boundary Free Energy of Fe at Its Melting Point 63 3.6 Summary and Future Directions 65 References 66 4 Simulating Dislocation Plasticity in BCCMetals by Integrating Fundamental Concepts with Macroscale Models 71Hojun Lim, Corbett C. Battaile, and Christopher R.Weinberger 4.1 Introduction 71 4.2 Existing BCC Models 73 4.3 Crystal Plasticity Finite Element Model 85 4.4 Continuum-Scale Model 90 4.5 Engineering Scale Applications 92 4.6 Summary 99 References 101 5 Heat Treatment and Fatigue of a Carburized and Quench Hardened Steel Part 107Zhichao (Charlie)Li and B. Lynn Ferguson 5.1 Introduction 107 5.2 Modeling Phase Transformations and Mechanics of Steel Heat Treatment 108 5.3 Data Required for Modeling Quench Hardening Process 112 5.3.1 Dilatometry Data 113 5.3.2 Mechanical Property Data 114 5.3.3 Thermal Property Data 114 5.3.4 Process Data 114 5.3.5 Furnace Heating 115 5.3.6 Gas Carburization 116 5.3.7 Immersion Quenching 116 5.4 Heat Treatment Simulation of a Gear 118 5.4.1 Description of Gear Geometry, FEA Model, and Problem Statement 119 5.4.2 Carburization and Air Cooling Modeling 120 5.4.3 Quench Hardening Process Modeling 122 5.4.4 Comparison of Model and Experimental Results 128 5.4.5 Tooth Bending Fatigue Data and LoadingModel 129 5.5 Summary 132 References 134 6 Steel Powder Metal Modeling 137Y. Hammi, T. Stone, H. Doude, L. Arias Tucker, P. G. Allison, and Mark F. Horstemeyer 6.1 Introduction 137 6.2 Material: Steel Alloy 137 6.3 ICME Modeling Methodology 139 6.3.1 Compaction 139 6.3.1.1 Macroscale Compaction Model 139 6.3.1.2 CompactionModel Calibration 146 6.3.1.3 Validation 146 6.3.1.4 CompactionModel Sensitivity and Uncertainty Analysis 148 6.3.2 Sintering 151 6.3.2.1 Atomistic 152 6.3.2.2 Theory and Simulations 152 6.3.2.3 Sintering Structure–Property Relations 155 6.3.2.4 Sintering ConstitutiveModeling 160 6.3.2.5 SinteringModel Implementation and Calibration 163 6.3.2.6 Sintering Validation for an Automotive Main Bearing Cap 165 6.3.3 Performance/Durability 165 6.3.3.1 Monotonic Conditions 167 6.3.3.2 Plasticity-Damage Structure–Property Relations 167 6.3.3.3 Plasticity-DamageModel and Calibration 168 6.3.3.4 Validation and Uncertainty 173 6.3.3.5 Main Bearing Cap 174 6.3.3.6 Fatigue 176 6.3.4 Optimization 188 6.3.4.1 Design of Experiments (DOE) 189 6.3.4.2 Results and Discussion 191 6.4 Summary 193 References 194 7 Microstructure-Sensitive, History-Dependent Internal State Variable Plasticity-Damage Model for a Sequential Tubing Process 199H. E. Cho, Y. Hammi, D. K. Francis, T. Stone, Y. Mao, K. Sullivan, J.Wilbanks, R. Zelinka, and Mark F. Horstemeyer 7.1 Introduction 199 7.2 Internal State Variable (ISV) Plasticity-DamageModel 202 7.2.1 History Effects 202 7.2.2 Constitutive Equations 202 7.3 Simulation Setups 207 7.4 Results 209 7.4.1 ISV Plasticity-DamageModel Calibration and Validation 209 7.4.2 Simulations of the Forming Process (Step 1) 210 7.4.3 Simulations of Sizing Process (Step 3) 213 7.4.4 Simulations of First Annealing Process (Step 4) 217 7.4.5 Simulations of Drawing Processes (Steps 5 and 6) 225 7.4.6 Simulations of Second Annealing Process (Step 7) 230 7.5 Conclusions 232 References 233 Section II Hexagonal Close Packed (HCP) Materials 235 8 Electrons to Phases of Magnesium 237Bi-Cheng Zhou,William YiWang, Zi-Kui Liu, and Raymundo Arroyave 8.1 Introduction 237 8.2 Criteria for the Design of Advanced Mg Alloys 238 8.3 Fundamentals of the ICME Approach Designing the Advanced Mg Alloys 238 8.3.1 Roadmap of ICME Approach 238 8.3.2 Fundamentals of Computational Thermodynamics 239 8.3.3 Electronic Structure Calculations of Materials Properties 241 8.3.3.1 First-Principles Calculations for Finite Temperatures 242 8.3.3.2 First-Principles Calculations of Solid Solution Phase 244 8.3.3.3 First-Principles Calculations of Interfacial (Cohesive) Energy 245 8.3.3.4 Equation of States (EOSs) and Elastic Moduli 245 8.3.3.5 Deformation Electron Density 246 8.3.3.6 Diffusion Coefficient 246 8.4 Data-DrivenMg Alloy Design – Application of ICME Approach 248 8.4.1 Electronic Structure 248 8.4.2 Thermodynamic Properties 253 8.4.3 Phase Stability and Phase Diagrams 253 8.4.3.1 Database Development 253 8.4.3.2 Application of CALPHAD in Mg Alloy Design 255 8.4.4 Kinetic Properties 260 8.4.5 Mechanical Properties 262 8.4.5.1 Elastic Constants 262 8.4.5.2 Stacking Fault Energy and Ideal Strength Impacted by Alloying Elements 265 8.4.5.3 Prismatic and Pyramidal Slips Activated by Lattice Distortion 270 8.5 Outlook/Future Trends 272 Acknowledgments 272 References 273 9 Multiscale Statistical Study of Twinning in HCP Metals 283C.N. Tomé, I.J. Beyerlein, R.J. McCabe, and J.Wang 9.1 Introduction 283 9.2 Crystal Plasticity Modeling of Slip and Twinning 286 9.2.1 Crystal Plasticity Models 288 9.2.2 Incorporating Twinning Into Crystal Plasticity Formulations 290 9.2.3 Incorporating Hardening into Crystal Plasticity Formulations 294 9.3 Introducing Lower Length Scale Statistics in Twin Modeling 300 9.3.1 The Atomic Scale 301 9.3.2 Mesoscale Statistical Characterization of Twinning 302 9.3.3 Mesoscale StatisticalModeling of Twinning 305 9.3.3.1 Stochastic Model for Twinning 306 9.3.3.2 Stress Associated with Twin Nucleation 308 9.3.3.3 Stress Associated with Twin Growth 311 9.4 Model Implementation 312 9.4.1 Comparison with Bulk Measurements 314 9.4.2 Comparison with Statistical Data from EBSD 318 9.5 The Continuum Scale 322 9.5.1 Bending Simulations of Zr Bars 324 9.6 Summary 330 Acknowledgment 331 References 331 10 Cast Magnesium Alloy Corvette Engine Cradle 337Haley Doude, David Oglesby, Philipp M. Gullett, Haitham El Kadiri, Bohumir Jelinek,Michael I. Baskes, Andrew Oppedal, Youssef Hammi, and Mark F. Horstemeyer 10.1 Introduction 337 10.2 Modeling Philosophy 338 10.3 Multiscale Continuum Microstructure-Property Internal State Variable (ISV) Model 340 10.4 Electronic Structures 340 10.5 Atomistic Simulations for Magnesium Using the Modified Embedded Atom Method (MEAM) Potential 341 10.5.1 MEAM Calibration for Magnesium 342 10.5.2 MEAM Validation for Magnesium 342 10.5.3 Atomistic Simulations of Mg–Al in Monotonic Loadings 343 10.6 Mesomechanics: Void Growth and Coalescence 347 10.6.1 Mesomechanical Simulation MaterialModel for Cylindrical and Spherical Voids 350 10.6.2 Mesomechanical Finite Element Cylindrical and Spherical Voids Results 350 10.6.3 Discussion of Cylindrical and Spherical Voids 351 10.7 Macroscale Modeling and Experiments 353 10.7.1 Plasticity-Damage Internal State Variable (ISV) Model 353 10.7.2 Macroscale Plasticity-Damage Internal State Variable (ISV) Model Calibration 356 10.7.3 Macroscale Microstructure-Property ISV Model Validation Experiments on AM60B: Notch Specimens 363 10.7.3.1 Finite Element Setup 365 10.7.3.2 ISV Model Validation Simulations with Notch Test Data 365 10.8 Structural-Scale Corvette Engine Cradle Analysis 366 10.8.1 Cradle Finite Element Model 366 10.8.2 Cradle Porosity Distribution Mapping 367 10.8.3 Structural-Scale Modeling Results 369 10.8.4 Corvette Engine Cradle Experiments 370 10.9 Summary 372 References 373 11 Using an Internal State Variable (ISV)–Multistage Fatigue (MSF) Sequential Analysis for the Design of a Cast AZ91 Magnesium Alloy Front-End Automotive Component 377Marco Lugo,WilburnWhittington, Youssef Hammi, Clémence Bouvard, Bin Li, David K. Francis, Paul T.Wang, and Mark F. Horstemeyer 11.1 Introduction 377 11.2 Integrated Computational Materials Engineering and Design 379 11.2.1 Processing–Structure–Property Relationships and Design 380 11.2.2 Integrated Computational Materials Engineering (ICME) and MultiscaleModeling 382 11.2.3 Overview of the Internal State Variable (ISV)–Multistage Fatigue (MSF) 383 11.3 Mechanical and Microstructure Analysis of a Cast AZ91 Mg Alloy Shock Tower 385 11.3.1 Shock Tower Microstructure Characterization 386 11.3.2 Shock Tower Monotonic Mechanical Behavior 387 11.3.3 Fatigue Behavior of an AZ91 Mg Alloy 389 11.3.3.1 Strain-life Fatigue Behavior for an AZ91 Mg Alloy 389 11.3.3.2 Fractographic Analysis 391 11.4 A Microstructure-Sensitive Internal State Variable (ISV) Plasticity-DamageModel 391 11.5 Microstructure-SensitiveMultistage Fatigue (MSF) Model for an AZ91 Mg Alloy 393 11.5.1 The Multistage Fatigue (MSF) Model 394 11.5.1.1 Incubation Regime 394 11.5.1.2 Microstructurally Small Crack (MSC) Growth Regime 395 11.5.2 Calibration of the MSF Model for the AZ91 Alloy 396 11.6 Internal State Variable (ISV)–Multistage Fatigue (MSF) Model Finite Element Simulations 398 11.6.1 Finite ElementModel 398 11.6.2 Shock Tower Distribution Mapping of Microstructural Properties 399 11.6.3 Finite Element Simulations 401 11.6.3.1 Case 1 Homogeneous Material State Calculation (FEA #1) 401 11.6.3.2 Case 4 Heterogeneous Porosity Calculation (FEA #5) 401 11.6.3.3 Case 3 Heterogeneous Pore Size Calculation (FEA #4) 401 11.6.3.4 Case 2 Heterogeneous Material State Calculation (FEA #2) 402 11.6.4 Fatigue Tests and Finite Element Results 402 11.7 Summary 406 References 407 Section III Face-Centered Cubic (FCC) Materials 411 12 Electronic Structures and Materials Properties Calculations of Ni and Ni-Based Superalloys 413Chelsey Z. Hargather, ShunLi Shang, and Zi-Kui Liu 12.1 Introduction 413 12.2 Designing the Next Generation of Ni-Base Superalloys Using the ICME Approach 414 12.3 Density FunctionalTheory as the Basis for an ICME Approach to Ni-Base Superalloy Development 416 12.3.1 Fundamental Concepts of Density FunctionalTheory 416 12.3.2 Fundamentals ofThermodynamic Modeling (the CALPHAD Approach) 419 12.4 Theoretical Background and Computational Procedure 421 12.4.1 First-Principles Calculation of Elastic Constants 421 12.4.2 First-Principles Calculations of Stacking Fault Energy 422 12.4.3 First-Principles Calculations of Dilute Impurity Diffusion Coefficients 423 12.4.4 Finite-Temperature First-Principles Calculations 426 12.4.5 Computational Details as Implemented in VASP 427 12.5 Ni-Base Superalloy Design using the ICME Approach 427 12.5.1 Finite Temperature Thermodynamics 427 12.5.1.1 Application to CALPHAD Modeling 428 12.5.2 Mechanical Properties 430 12.5.2.1 Elastic Constants Calculations 430 12.5.2.2 Stacking Fault Energy Calculations 431 12.5.3 Diffusion Coefficients 433 12.5.4 Designing Ni-Base Superalloy Systems Using the ICME Approach 434 12.5.4.1 CALPHAD Modeling used for Ni-Base Superalloy Design 434 12.5.4.2 Using a Mechanistic Model to Predict a Relative Creep Rates in Ni-X Alloys 438 12.6 Conclusions and Future Directions 440 Acknowledgments 441 References 441 13 Nickel Powder Metal Modeling Illustrating Atomistic-Continuum Friction Laws 447T. Stone and Y. Hammi 13.1 Introduction 447 13.2 ICME Modeling Methodology 447 13.2.1 Compaction 447 13.2.2 Macroscale Plasticity Model for PowderMetals 448 13.3 Atomistic Studies 452 13.3.1 SimulationMethod and Setup 452 13.3.2 Simulation Results and Discussion 455 13.4 Summary 461 References 462 14 Multiscale Modeling of Pure Nickel 465S.A. Brauer, I. Aslam, A. Bowman, B. Huddleston, J. Hughes, D. Johnson,W.B. Lawrimore II, L.A. Peterson,W. Shelton, and Mark F. Horstemeyer 14.1 Introduction 465 14.2 Bridge 1: Electronics to Atomistics and Bridge 4: Electronics to the Continuum 468 14.2.1 Electronics Principles Calibration Using Density FunctionalTheory (DFT) 470 14.2.2 Density FunctionalTheory Background 470 14.2.3 Upscaling Information from DFT 472 14.2.3.1 Energy–Volume 473 14.2.3.2 Elastic Moduli 473 14.2.3.3 Generalized Stacking Fault Energy (GSFE) 473 14.2.3.4 Vacancy Formation Energy 474 14.2.3.5 Surface Formation Energy 474 14.2.4 MEAM Background and Theory 474 14.2.5 Validation of Atomistic Results Using the MEAM Potential 476 14.3 Bridge 2: Atomistics to Dislocation Dynamics and Bridge 5: Atomistics to the Continuum 478 14.3.1 Upscaling MEAM/LAMMPS to Determine the Dislocation Mobility 480 14.3.2 MEAM/LAMMPS Validation and Uncertainty 481 14.4 Bridge 3: Dislocation Dynamics to Crystal Plasticity and Bridge 6: Dislocation Dynamics to the Continuum 483 14.4.1 Dislocation Dynamics Background 483 14.4.2 Crystal Plasticity Background 487 14.4.3 Crystal Plasticity Voce Hardening Equation Calibration 489 14.4.4 Crystal Plasticity Finite Element Method to Determine the Polycrystalline Stress–strain Behavior 490 14.5 Bridge 7: Crystal Plasticity to the Continuum 493 14.5.1 Macroscale Constitutive Model Calibration 499 14.6 Bridge 8: Macroscale Calibration to Structural Scale Simulations 500 14.6.1 Validation of Multiscale Methodology 503 14.6.2 Experimental and Simulation Results 504 14.7 Summary 505 Acknowledgments 506 References 506 Section IV Design of Materials and Structures 513 15 Predicting Constitutive Equations for Materials Design: A Conceptual Exposition 515Chung H. Goh, Adam P. Dachowicz, Peter C. Collins, Janet K. Allen, and FarrokhMistree 15.1 Introduction 515 15.2 Frame of Reference 516 15.3 Critical Review of the Literature 518 15.3.1 Constitutive Equation (CEQ) 518 15.3.2 Various Types of Power-Law Flow Rules in CP Algorithm 519 15.3.3 Comparison of FEM versus VFM 520 15.3.4 AI-based KDD Process 521 15.4 Crystal Plasticity-Based Virtual Experiment Model 522 15.4.1 Description of CPVEM 522 15.4.2 Various Types of Power-Law Flow Rules 523 15.5 Hierarchical Strategy for Developing a Constitutive EQuation (CEQ) ExpansionModel 524 15.5.1 ComputationalModel for Developing a CEQ ExpansionModel 524 15.5.1.1 CPVEM for Predicting CEQ Patterns 525 15.5.1.2 Identifying CEQ Patterns for TAV 526 15.5.1.3 Virtual FieldsMethod (VFM) Model for Predicting Material Properties for New Ti-Al-X (TAX) Materials 527 15.5.2 Big Data Control Based on Ontology Integration 528 15.6 Closing Remarks 531 Nomenclature 533 Acknowledgments 534 References 534 16 A Computational Method for the Design of Materials Accounting for the Process–Structure–Property– Performance(PSPP) Relationship 539Chung H. Goh, Adam P. Dachowicz, Janet K. Allen, and FarrokhMistree 16.1 Introduction 539 16.2 Frame of Reference 540 16.3 IntegratedMultiscale Robust Design (IMRD) 542 16.4 Roll Pass Design 544 16.4.1 Roll Pass Sequence and Design Parameters 545 16.4.2 Flow Stress Prediction Model 548 16.4.3 Wear Coefficient 549 16.5 Microstructure Evolution Model 549 16.5.1 Recrystallization 550 16.5.2 Austenite Grain Size (AGS) Prediction 551 16.5.3 Ferrite Grain Size (FGS) Prediction 554 16.6 Exploring the Feasible Solution Space 555 16.6.1 Developing Roll Pass Design and The Analysis and FE Models 556 16.6.2 DevelopingModules andTheir Corresponding Model Descriptions 557 16.6.2.1 Module 1. AGS Prediction Model (f1) 557 16.6.2.2 Module 2. FGS Prediction Model (f2) 557 16.6.2.3 Module 3. Structure–Property Correlation 557 16.6.2.4 Module 4. Property–Performance Correlation 558 16.6.3 IMRD Step 1 in Figure 16.8: Deductive Exploration 559 16.6.4 IMRD Step 2 in Figure 16.8: Inductive Exploration 560 16.6.5 IMRD Step 3 in Figure 16.8: Trade-offs among Competing Goals 562 16.6.6 Exploration of Solution Space 562 16.7 Results and Discussion 563 16.8 Closing Remarks 568 Acknowledgments 569 Nomenclature 569 References 571 Section V Education 573 17 An Engineering Virtual Organization For CyberDesign (EVOCD): A Cyberinfrastructure for Integrated Computational Materials Engineering (ICME) 575Tomasz Haupt, Nitin Sukhija, and Mark F. Horstemeyer 17.1 Introduction 575 17.2 Engineering Virtual Organization for CyberDesign 578 17.3 Functionality of EVOCD 580 17.3.1 Knowledge Management:Wiki 580 17.3.2 Repository of Codes 582 17.3.3 Repository of Data 583 17.3.4 OnlineModel Calibration Tools 585 17.3.4.1 DMGfit 588 17.3.4.2 MultiState Fatigue (MSF) 591 17.3.4.3 Modified Embedded Atom Method (MEAM) Parameter Calibration (MPC) 593 17.4 Protection of Intellectual Property 595 17.5 Cyberinfrastructure for EVOCD 598 17.5.1 User Interface 598 17.5.2 EVOCD Services 600 17.5.3 Service Integration 600 17.6 Conclusions 601 References 601 18 Integrated Computational Materials Engineering (ICME) Pedagogy 605Nitin Sukhija, Tomasz Haupt, and Mark F. Horstemeyer 18.1 Introduction 605 18.2 Methodology 608 18.3 Course Curriculum 610 18.3.1 ICME for Design 611 18.3.2 Presentation and Team Formation 613 18.3.3 ICME Cyberinfrastructure and Basic Skills 613 18.3.4 Bridging Length Scales 614 18.3.4.1 Quantum Methods 614 18.3.4.2 Atomistic Methods 615 18.3.4.3 Dislocation Dynamics Methods 617 18.3.4.4 Crystal Plasticity 618 18.3.4.5 Macroscale Continuum Modeling 619 18.3.5 ICMEWiki Contributions 621 18.3.6 Grading and Evaluation 622 18.4 Assessment 623 18.5 Benefits or Relevance of the LearningMethodology 628 18.6 Conclusions and Future Directions 629 Acknowledgments 630 References 630 19 Summary 633Mark F. Horstemeyer 19.1 Introduction 633 19.2 Chapter 1 ICME Definition: Takeaway Point 633 19.3 Chapter 2: Takeaway Point 634 19.4 Chapter 3: Takeaway Point 634 19.5 Chapter 4: Takeaway Point 634 19.6 Chapter 5: Takeaway Point 634 19.7 Chapter 6: Takeaway Point 634 19.8 Chapter 7: Takeaway Point 634 19.9 Chapter 8: Takeaway Point 635 19.10 Chapter 9: Takeaway Point 635 19.11 Chapter 10: Takeaway Point 635 19.12 Chapter 11: Takeaway Point 635 19.13 Chapter 12: Takeaway Point 635 19.14 Chapter 13: Takeaway Point 635 19.15 Chapter 14: Takeaway Point 636 19.16 Chapter 15: Takeaway Point 636 19.17 Chapter 16: Takeaway Point 636 19.18 Chapter 17: Takeaway Point 636 19.19 Chapter 18: Takeaway Point 636 19.20 ICME Future 637 19.20.1 ICME Future: Metals 637 19.20.2 ICME Future: Non-Metals 637 19.20.2.1 Polymers 637 19.20.2.2 Ceramics 639 19.20.2.3 Concrete 641 19.20.2.4 Biological Materials 641 19.20.2.5 Earth Materials 643 19.20.2.6 Space Materials 644 19.21 Summary 644 References 645 Index 647

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Book SynopsisPATAI's Chemistry of Functional Groups publishes comprehensive reviews on all aspects of specific functional groups.Table of Contents1. Structure, bonding, and reactivity of organoaluminum molecular species: a computational perspective 1Odile Eisenstein and Hélène Gérard 2. Aspects of the chemical energetics of carbon – aluminum bonded species 33Suzanne W. Slayden and Joel F. Liebman 3. Mass spectrometry of organoaluminum derivatives 71Rhonda L. Stoddard, Scott Collins, and J. Scott McIndoe 4. The use of 27Al NMR to study aluminum compounds: a survey of the last 25 years 87Charlotte Martineau, Francis Taulelle, and Mohamed Haouas 5. Electrochemistry of organoaluminum compounds 139Ivgeni Shterenberg, Michael Salama, Yosef Gofer, and Doron Aurbach 6. The chemistry of alkynylaluminum species 157Riccardo Piccardi, Laurent Micouin, and Olivier Jackowski 7. The chemistry of bis-aluminated compounds 205Seijiro Matsubara 8. The chemistry of low-valent organoaluminum species 223Rudolf J. Wehmschulte 9. Carboalumination reactions 253Shouquan Huo 10. Hydroalumination of alkenes and alkynes 317Adriano C. M. Baroni, Carla C. P. Arruda, and Diego B. Carvalho 11. The preparation and cross-coupling reactions of organoaluminum compounds 341Paul Knochel and Vladimir Malakhov 12. Organoaluminum compounds and Lewis pairs 379Marcus Layh, Werner Uhl, Ghenwa Bouhadir, and Didier Bourissou 13. Organoaluminum compounds in catalytic enantioselective C−C bond forming reactions 425Kevin P. McGrath and Amir H. Hoveyda Subject index 483

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Book SynopsisAn Essential Guide to Electronic Material Surfaces and Interfaces is a streamlined yet comprehensive introduction that covers the basic physical properties of electronic materials, the experimental techniques used to measure them, and the theoretical methods used to understand, predict, and design them. Starting with the fundamental electronic properties of semiconductors and electrical measurements of semiconductor interfaces, this text introduces students to the importance of characterizing and controlling macroscopic electrical properties by atomic-scale techniques. The chapters that follow present the full range of surface and interface techniques now being used to characterize electronic, optical, chemical, and structural properties of electronic materials, including semiconductors, insulators, nanostructures, and organics. The essential physics and chemistry underlying each technique is described in sufficient depth for students to master the fundamental principlTable of ContentsPreface xiii About the Companion Websites xv 1. Why Surfaces and Interfaces of Electronic Materials 1 1.1 The Impact of Electronic Materials 1 1.2 Surface and Interface Importance as Electronics Shrink 1 1.3 Historical Background 5 1.4 Next Generation Electronics 10 1.5 Problems 10 References 11 Further Reading 13 2. Semiconductor Electronic and Optical Properties 14 2.1 The Semiconductor Band Gap 14 2.2 The Fermi Level and Energy Band Parameters 15 2.3 Band Bending at Semiconductor Surfaces and Interfaces 17 2.4 Surfaces and Interfaces in Electronic Devices 17 2.5 Effects of Localized States: Traps, Dipoles, and Barriers 19 2.6 Summary 19 2.7 Problems 20 References 20 Further Reading 21 3. Electrical Measurements of Surfaces and Interfaces 22 3.1 Sheet Resistance and Contact Resistivity 22 3.2 Contact Measurements: Schottky Barrier Overview 23 3.3 Heterojunction Band Offsets: Electrical Measurements 35 3.4 Summary 38 3.5 Problems 38 References 39 Further Reading 41 4. Localized States at Surfaces and Interfaces 42 4.1 Interface State Models 42 4.2 Intrinsic Surface States 43 4.3 Extrinsic Surface States 49 4.4 The Solid State Interface: Changing Perspectives 52 4.5 Problems 52 References 53 Further Reading 54 5. Ultrahigh Vacuum Technology 55 5.1 Ultrahigh Vacuum Chambers 55 5.2 Pumps 57 5.3 Manipulators 61 5.4 Gauges 61 5.5 Residual Gas Analysis 62 5.6 Deposition Sources 62 5.7 Deposition Monitors 64 5.8 Summary 65 5.9 Problems 65 References 65 Further Reading 66 6. Surface and Interface Analysis 67 6.1 Surface and Interface Techniques 67 6.2 Excited Electron Spectroscopies 70 6.3 Principles of Surface Sensitivity 72 6.4 Multi-technique UHV Chambers 73 6.5 Summary 75 6.6 Problems 75 References 75 Further Reading 75 7. Surface and Interface Spectroscopies 76 7.1 Photoemission Spectroscopy 76 7.2 Auger Electron Spectroscopy 89 7.3 Electron Energy Loss Spectroscopy 98 7.4 Rutherford Backscattering Spectrometry 104 7.5 Surface and Interface Technique Summary 112 7.6 Problems 113 References 116 Further Reading 117 8. Dynamical Depth-Dependent Analysis and Imaging 118 8.1 Ion Beam-Induced Surface Ablation 118 8.2 Auger Electron Spectroscopy 119 8.3 X-Ray Photoemission Spectroscopy 121 8.4 Secondary Ion Mass Spectrometry 122 8.5 Spectroscopic Imaging 128 8.6 Depth-Resolved and Imaging Summary 129 8.7 Problems 129 References 130 Further Reading 130 9. Electron Beam Diffraction and Microscopy of Atomic-Scale Geometrical Structure 131 9.1 Low Energy Electron Diffraction – Principles 131 9.2 Reflection High Energy Electron Diffraction 141 9.3 Scanning Electron Microscopy 144 9.4 Transmission Electron Microscopy 145 9.5 Electron Beam Diffraction and Microscopy Summary 148 9.6 Problems 149 References 150 Further Reading 151 10. Scanning Probe Techniques 152 10.1 Atomic Force Microscopy 152 10.2 Scanning Tunneling Microscopy 155 10.3 Ballistic Electron Energy Microscopy 162 10.4 Atomic Positioning 163 10.5 Summary 164 10.6 Problems 164 References 165 Further Reading 165 11. Optical Spectroscopies 166 11.1 Overview 166 11.2 Optical Absorption 166 11.3 Modulation Techniques 168 11.4 Multiple Surface Interaction Techniques 169 11.5 Spectroscopic Ellipsometry 171 11.6 Surface Enhanced Raman Spectroscopy 171 11.7 Surface Photoconductivity 174 11.8 Surface Photovoltage Spectroscopy 175 11.9 Photoluminescence Spectroscopy 180 11.10 Cathodoluminescence Spectroscopy 181 11.11 Summary 190 11.12 Problems 191 References 192 Further Reading 192 12. Electronic Material Surfaces 193 12.1 Geometric Structure 193 12.2 Chemical Structure 196 12.3 Electronic Structure 203 12.4 Summary 209 12.5 Problems 210 References 211 Further Reading 212 13. Surface Electronic Applications 213 13.1 Charge Transfer and Band Bending 213 13.2 Oxide Gas Sensors 216 13.3 Granular Gas Sensors 217 13.4 Nanowire Sensors 217 13.5 Chemical and Biosensors 217 13.6 Surface Electronic Temperature, Pressure, and Mass Sensors 220 13.7 Summary 220 13.8 Problems 221 References 222 Further Reading 222 14. Semiconductor Heterojunctions 223 14.1 Geometrical Structure 223 14.2 Chemical Structure 230 14.3 Electronic Structure 232 14.4 Conclusions 245 14.5 Problems 246 References 247 Further Reading 248 15. Metal–Semiconductor Interfaces 249 15.1 Overview 249 15.2 Metal–Semiconductor Interface Dipoles 249 15.3 Interface States 251 15.4 Self-Consistent Electrostatic Calculations 258 15.5 Experimental Schottky Barriers 259 15.6 Interface Barrier Height Engineering 264 15.7 Atomic-Scale Control 266 15.8 Summary 272 15.9 Problems 272 References 273 Further Reading 275 16. Next Generation Surfaces and Interfaces 276 16.1 Current Status 276 16.2 Current Device Challenges 278 16.3 Emerging Directions 279 16.4 The Essential Guide Conclusions 282 Appendices Appendix A: Glossary of Commonly Used Symbols 283 Appendix B: Table of Acronyms 286 Appendix C: Table of Physical Constants and Conversion Factors 290 Appendix D: Semiconductor Properties 291 Index 293

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Book SynopsisTrade Review"This is a surprisingly engaging book for what can be a dry subject. This is achieved in no small part by the use of quotes ranging from Nobel winning chemists to Han Solo and the real world examples at the start of each chapter. This gives food for thought and grounds the theory giving it much needed context. This is vital for students who may not have encountered anything but a standard cookbook experiment before. The RAMP system (recognise hazards, assess risks, minimise risks, prepare for emergencies) takes centre stage throughout giving a useful aide-memoire underpinning the diverse range of safety topics. No hazard that may be encountered in the lab is neglected. The book includes informative chapters on biological and radiation safety that broaden its appeal to all scientists as well as all aspects of chemistry. The chemistry content in this book is by no means trivial; sidebars explore kinetics, thermodynamics and advanced organic chemistry. The detail and the contextual information require the application of chemical knowledge rather than simple lists of rules and regulations. This combined with the many questions provided would make it an ideal companion to most lab based courses. Indeed the information is broad enough and detailed enough for this to be a useful reference for professional practitioners of chemical safety. (Education in Chemistry, Jan 10th 2017) https://eic.rsc.org/review/laboratory-safety-for-chemistry-students-2nd-ed/2500228.article.Table of ContentsPREFACE: TO THE STUDENTS ix TO THE INSTRUCTOR xi ACKNOWLEDGMENTS xv ACRONYMS xvii CHAPTER 1 SAFETY CULTURE 1 1.1.1 THE FOUR PRINCIPLES OF SAFETY 3 1.1.2 WHAT IS GREEN CHEMISTRY? 13 1.2.1 RE-THINKING SAFETY: LEARNING FROM LABORATORY INCIDENTS 17 1.2.2 GREEN CHEMISTRY IN THE ORGANIC CURRICULUM 24 1.3.1 FOSTERING A SAFETY CULTURE 28 1.3.2 EMPLOYERS’ EXPECTATIONS OF SAFETY SKILLS FOR NEW CHEMISTS 32 1.3.3 LAWS AND REGULATIONS PERTAINING TO SAFETY 39 1.3.4 GREEN CHEMISTRY: THE BIG PICTURE 47 1.3.5 SAFETY CONSIDERATIONS FOR CHEMISTRY DEMONSTRATIONS 53 1.3.6 THE TEACHING ASSISTANT’S ROLE IN LABORATORY SAFETY 60 CHAPTER 2 PREPARING FOR EMERGENCY RESPONSE 65 2.1.1 RESPONDING TO LABORATORY EMERGENCIES 67 2.1.2 FIRE EMERGENCIES IN INTRODUCTORY COURSES 72 2.1.3 CHEMICAL SPILLS: ON YOU AND IN THE LABORATORY 84 2.1.4 FIRST AID IN CHEMISTRY LABORATORIES 90 2.2.1 FIRE EMERGENCIES IN ORGANIC AND ADVANCED COURSES 96 2.2.2 CHEMICAL SPILLS: CAUSES AND PREVENTION 102 2.2.3 CHEMICAL SPILLS: CONTAINMENT AND CLEAN-UP 108 2.3.1 PREPARING FOR EMERGENCIES IN RESEARCH 114 CHAPTER 3 UNDERSTANDING AND COMMUNICATING LABORATORY HAZARDS 119 3.1.1 ROUTES OF EXPOSURES TO HAZARDS 121 3.1.2 LEARNING THE LANGUAGE OF SAFETY: SIGNS, SYMBOLS, AND LABELS 131 3.1.3 FINDING HAZARD INFORMATION: MATERIAL SAFETY DATA SHEETS, SAFETY DATA SHEETS, AND THE GHS 142 3.1.4 INFORMATION RESOURCES ABOUT LABORATORY HAZARDS AND SAFETY 149 3.1.5 INTERPRETING SDS INFORMATION 155 3.3.1 CHEMICAL HYGIENE PLANS 163 CHAPTER 4 RECOGNIZING LABORATORY HAZARDS: TOXIC SUBSTANCES AND BIOLOGICAL AGENTS 167 4.1.1 CONCEPTS IN TOXICOLOGY 169 4.1.2 MEASURING TOXICITY 179 4.1.3 ACUTE TOXICITY 185 4.2.1 CHRONIC TOXICITY 193 4.3.1 CARCINOGENS 201 4.3.2 BIOLOGICAL HAZARDS AND BLOODBORNE PATHOGENS 208 4.3.3 HAZARDS OF NANOMATERIALS 215 CHAPTER 5 RECOGNIZING LABORATORY HAZARDS: PHYSICAL HAZARDS 221 5.1.1 CORROSIVE HAZARDS IN INTRODUCTORY CHEMISTRY LABORATORIES 223 5.1.2 FLAMMABLES: CHEMICALS WITH BURNING PASSION 232 5.2.1 CORROSIVES IN ADVANCED LABORATORIES 241 5.2.2 THE CHEMISTRY OF FIRE AND EXPLOSIONS 249 5.2.3 INCOMPATIBLES: A CLASH OF VIOLENT PROPORTIONS 257 5.3.1 GAS CYLINDERS AND CRYOGENIC LIQUID TANKS 267 5.3.2 PEROXIDES: POTENTIALLY EXPLOSIVE HAZARDS 278 5.3.3 REACTIVE AND UNSTABLE LABORATORY CHEMICALS 287 5.3.4 HAZARDS FROM LOW OR HIGH PRESSURE SYSTEMS 298 5.3.5 ELECTRICAL HAZARDS 305 5.3.6 HOUSEKEEPING IN THE RESEARCH LABORATORY: THE DANGERS OF MESSY LABS 311 5.3.7 NON-IONIZING RADIATION AND ELECTRIC AND MAGNETIC FIELDS 319 5.3.8 AN ARRAY OF RAYS: IONIZING RADIATION HAZARDS IN THE LABORATORY 325 5.3.9 CRYOGENIC HAZARDS: A CHILLING EXPERIENCE 335 5.3.10 RUNAWAY REACTIONS 342 5.3.11 HAZARDS OF CATALYSTS 348 CHAPTER 6 RISK ASSESSMENT 353 6.1.1 RISK ASSESSMENT: LIVING SAFELY WITH HAZARDS 355 6.1.2 MANAGING RISK: MAKING DECISIONS ABOUT SAFETY 362 6.2.1 USING THE GHS TO EVALUATE CHEMICAL TOXIC HAZARDS 369 6.2.2 UNDERSTANDING OCCUPATIONAL EXPOSURE LIMITS (OEL) 381 6.3.1 ASSESSING CHEMICAL EXPOSURE 390 6.3.2 RISK ASSESSMENT FOR NEW EXPERIMENTS 397 CHAPTER 7 MINIMIZING THE RISKS FROM HAZARDS 403 7.1.1 LABORATORY EYE PROTECTION 405 7.1.2 PROTECTING YOUR SKIN: CLOTHES, GLOVES, AND TOOLS 411 7.1.3 CHEMICAL HOODS IN INTRODUCTORY LABORATORIES 418 7.2.1 MORE ABOUT EYE AND FACE PROTECTION 425 7.2.2 PROTECTING YOUR SKIN IN ADVANCED LABORATORIES 429 7.2.3 CONTAINMENT AND VENTILATION IN ADVANCED LABORATORIES 436 7.3.1 SAFETY MEASURES FOR COMMON LABORATORY OPERATIONS 446 7.3.2 RADIATION SAFETY 456 7.3.3 LASER SAFETY 462 7.3.4 BIOSAFETY LEVELS (BSLs) AND BIOLOGICAL SAFETY CABINETS 469 7.3.5 WORKING IN A HAZARDOUS ATMOSPHERE 479 7.3.6 SAFETY IN THE RESEARCH LABORATORY 484 7.3.7 PROCESS SAFETY FOR CHEMICAL OPERATIONS 490 CHAPTER 8 CHEMICAL MANAGEMENT: INSPECTIONS, STORAGE, WASTES, AND SECURITY 497 8.1.1 INTRODUCTION TO HANDLING CHEMICAL WASTES 499 8.2.1 STORING FLAMMABLE AND CORROSIVES 504 8.2.2 HANDLING HAZARDOUS LABORATORY WASTE 509 8.3.1 DOING YOUR OWN SAFETY INSPECTION 517 8.3.2 MANAGING CHEMICALS IN YOUR LABORATORY 522 8.3.3 CHEMICAL INVENTORIES AND STORAGE 526 8.3.4 CHEMICAL SECURITY 534 APPENDIX 539 INDEX 549

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Book SynopsisPreparative Chromatography for Separation of Proteins addresses a wide range of the most current modeling techniques, strategies, and case studies of industrial separation of proteins and peptides to aid in the efficiency and efficacy of this broadly-used technique in the purification of biopharmaceuticals.Table of ContentsList of Contributors xv Series Preface xix Preface xxi 1 Model-Based Preparative Chromatography Process Development in the QbD Paradigm 1Arne Staby, Satinder Ahuja, and Anurag S. Rathore 1.1 Motivation 1 1.2 Regulatory Context of Preparative Chromatography and Process Understanding 1 1.3 Application of Mathematical Modeling to Preparative Chromatography 6 Acknowledgements 8 References 8 2 Adsorption Isotherms: Fundamentals and Modeling Aspects 11Jørgen M. Mollerup 2.1 Introduction 11 2.2 Definitions 12 2.3 The Solute Velocity Model 14 2.4 Introduction to the Theory of Equilibrium 17 2.5 Association Equilibria 21 2.6 The Classical Adsorption Isotherm 24 2.7 The Classical Ion Exchange Adsorption Isotherm 26 2.8 Hydrophobic Adsorbents, HIC and RPC 38 2.9 Protein–Protein Association and Adsorption Isotherms 47 2.10 The Adsorption Isotherm of a GLP-1 Analogue 51 2.11 Concluding Remarks 59 Appendix 2.A Classical Thermodynamics 60 References 77 3 Simulation of Process Chromatography 81Bernt Nilsson and Niklas Andersson 3.1 Introduction 81 3.2 Simulation-Based Prediction of Chromatographic Processes 82 3.3 Numerical Methods for Chromatography Simulation 94 3.4 Simulation-Based Model Calibration and Parameter Estimation 96 3.5 Simulation-Based Parametric Analysis of Chromatography 97 3.6 Simulation-Based Optimization of Process Chromatography 101 3.7 Summary 106 Acknowledgement 107 References 108 4 Simplified Methods Based on Mechanistic Models for Understanding and Designing Chromatography Processes for Proteins and Other Biological Products 111Noriko Yoshimoto and Shuichi Yamamoto 4.1 Introduction 111 4.2 HETP and Related Variables in Isocratic Elution 114 4.3 Linear Gradient Elution (LGE) 120 4.4 Applications of the Model 130 4.5 Summary 145 Appendix 4.A Mechanistic Models for Chromatography 149 Appendix 4.B Distribution Coefficient and Binding Sites [20- 149 References 152 5 Development of Continuous Capture Steps in Bioprocess Applications 159Frank Riske and Tom Ransohoff 5.1 Introduction 159 5.2 Economic Rationale for Continuous Processing 160 5.3 Developing a Continuous Capture Step 162 5.4 The Operation of MCC Systems 165 5.5 Modeling MCC Operation 167 5.6 Processing Bioreactor Feeds on a Capture MCC 169 5.7 The Future of MCC 171 References 172 6 Computational Modeling in Bioprocess Development 177Francis Insaidoo, Suvrajit Banerjee, David Roush, and Steven Cramer 6.1 Linkage of Chromatographic Thermodynamics (Affinity, Kinetics, and Capacity) 177 6.2 Binding Maps and Coarse-Grained Modeling 180 6.3 QSPR for Either Classification or Quantification Prediction 188 6.4 All Atoms MD Simulations for Free Solution Studies and Surfaces 192 6.5 Ensemble Average and Comparison of Binding of Different Proteins in Chromatographic Systems 204 6.6 Antibody Homology Modeling and Bioprocess Development 205 6.7 Summary of Gaps and Future State 209 Acknowledgment 212 References 212 7 Chromatographic Scale-Up on a Volume Basis 227Ernst B. Hansen 7.1 Introduction 227 7.2 Theoretical Background 229 7.3 Proof of Concept Examples 232 7.4 Design Applications: How to Scale up from Development Data 233 7.5 Discussion 240 7.6 Recommendations 242 References 245 8 Scaling Up Industrial Protein Chromatography: Where Modeling Can Help 247Chris Antoniou, Justin McCue, Venkatesh Natarajan, Jörg Thömmes, and Qing Sarah Yuan 8.1 Introduction 247 8.2 Packing Quality: Why and How to Ensure Column Packing Quality Across Scales 248 8.3 Process Equipment: Using CFD to Describe Effects of Equipment Design on Column Performance 257 8.4 Long-Term Column Operation at Scale: Impact of Resin Lot-to-Lot Variability 264 8.5 Closing Remarks 265 References 265 9 High-Throughput Process Development 269Silvia M. Pirrung and Marcel Ottens 9.1 Introduction to High-Throughput Process Development in Chromatography 269 9.2 Process Development Approaches 271 9.3 Case Descriptions 279 9.4 Future Directions 286 References 286 10 High-Throughput Column Chromatography Performed on Liquid Handling Stations 293Patrick Diederich and Jürgen Hubbuch 10.1 Introduction 293 10.2 Chromatographic Methods 299 10.3 Results and Discussion 300 10.4 Summary and Conclusion 328 Acknowledgements 329 References 330 11 Lab-Scale Development of Chromatography Processes 333Hong Li, Jennifer Pollard, and Nihal Tugcu 11.1 Introduction 333 11.2 Methodology and Proposed Workflow 336 11.3 Conclusions 377 Acknowledgments 377 References 377 12 Problem Solving by Using Modeling 381Martin P. Breil, Søren S. Frederiksen, Steffen Kidal, and Thomas B. Hansen 12.1 Introduction 381 12.2 Theory 382 12.3 Materials and Methods 385 12.4 Determination of Model Parameters 385 12.5 Optimization In Silico 388 12.6 Extra-Column Effects 390 Abbreviations 397 References 398 13 Modeling Preparative Cation Exchange Chromatography of Monoclonal Antibodies 399Stephen Hunt, Trent Larsen, and Robert J. Todd 13.1 Introduction 399 13.2 Theory 401 13.3 Model Development 403 13.4 Model Application 413 13.5 Conclusions 424 Nomenclature 425 Greek letters 425 References 426 14 Model-Based Process Development in the Biopharmaceutical Industry 429Lars Sejergaard, Haleh Ahmadian, Thomas B. Hansen, Arne Staby, and Ernst B. Hansen 14.1 Introduction 429 14.2 Molecule—FVIII 430 14.3 Overall Process Design 431 14.4 Use of Mathematical Models to Ensure Process Robustness 432 14.5 Experimental Design of Verification Experiments 435 14.6 Discussion 438 14.7 Conclusion 439 Acknowledgements 439 Appendix 14.A Practical MATLAB Guideline to SEC 439 Appendix 14.B Derivation of Models Used for Column Simulations 449 References 455 15 Dynamic Simulations as a Predictive Model for a Multicolumn Chromatography Separation 457Marc Bisschops and Mark Brower 15.1 Introduction 457 15.2 BioSMB Technology 459 15.3 Protein A Model Description 460 15.4 Fitting the Model Parameters 463 15.5 Case Studies 464 15.6 Results for Continuous Chromatography 469 15.7 Conclusions 475 References 476 16 Chemometrics Applications in Process Chromatography 479Anurag S. Rathore and Sumit K. Singh 16.1 Introduction 479 16.2 Data Types 480 16.3 Data Preprocessing 481 16.4 Modeling Approaches 485 16.5 Case Studies of Use of Chemometrics in Process Chromatography 490 16.6 Guidance on Performing MVDA 495 References 497 17 Mid-UV Protein Absorption Spectra and Partial Least Squares Regression as Screening and PAT Tool 501Sigrid Hansen, Nina Brestrich, Arne Staby, and Jürgen Hubbuch 17.1 Introduction 501 17.2 Mid-UV Protein Absorption Spectra and Partial Least Squares Regression 503 17.3 Spectral Similarity and Prediction Precision 511 17.4 Application as a Screening Tool: Analytics for High-Throughput Experiments 516 17.5 Application as a PAT Tool: Selective In-line Quantification and Real-Time Pooling 518 17.6 Case Studies 523 17.7 Conclusion and Outlook 532 References 532 18 Recent Progress Toward More Sustainable Biomanufacturing: Practical Considerations for Use in the Downstream Processing of Protein Products 537Milton T. W. Hearn 18.1 Introduction 537 18.2 The Impact of Individualized Unit Operations versus Integrated Platform Technologies on Sustainable Manufacturing 543 18.3 Implications of Recycling and Reuse in Downstream Processing of Protein Products Generated by Biotechnological Processes: General Considerations 549 18.4 Metrics and Valorization Methods to Assess Process Sustainability 553 18.5 Conclusions and Perspectives 573 Acknowledgment 573 References 574 Index 583

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Book SynopsisThis book focuses on the chemistry of inkjet printing inks, as well to special applications of these materials. As is well-documented, this issue has literallyexploded in the literature in particular in the patent literature. After an introductory section to the general aspects of the field, the types and uses of inkjet printing inks are summarized followed by an overview on the testing methods. Special compounds used as additives dyes, and pigments in inkjet printing inks are documented. The applications to the medical field drug delivery systems, tissue engineering, bioprinting in particular are detailed. The applications in the electronics industry are also documented such as flexible electronics, integrated circuits, liquid crystal displays, along a description of their special inks. The book incorporates many structures of the organic compounds used for inkjet printing inks as they may not be familiar to the polymer and organic chemists.Table of ContentsPreface xiii 1 Inkjet Inks 1 1.1 History of Inkjet Printing 1 1.2 Image Forming Methods 3 1.3 Commercial Printing 3 1.4 Nozzle Design 4 1.5 Classification of Inks 4 1.6 Thermal Inkjet 4 1.7 Photographic Printing 5 1.8 Desirable Ink Properties 7 References 9 2 Characterization of Printer Inks 11 2.1 Quantization of Droplets 11 2.2 Solubility Parameters 13 2.3 HLB Value 15 2.4 Evaluation of Water Resistance 15 2.5 Evaluation of Rubbing Resistance 16 2.6 Evaluation of Lightfastness 16 2.7 Evaluation of Waterfastness 17 2.8 Detection of the Thermal History 18 2.9 Security Aspects 19 2.10 Characterization of Pigment 19 References 20 3 Additives for Inks 23 3.1 Print Density 23 3.2 Solvent Systems 23 3.3 Wetting Agents 25 3.4 Adhesion Improvers 26 3.5 Surfactants 26 3.6 Penetration Control 28 3.7 Controlled Encapsulation of Liquids 35 3.8 Fixing Additives 35 3.9 Humectants 36 3.10 Colorants 36 3.11 Primers 43 3.12 Antioxidants and UV Absorbers 43 3.13 Hindered Amine Light Stabilizers 45 3.14 Ozone Resistance 47 3.15 Chelating Agents 48 3.16 Corrosion Inhibitors 49 3.17 pH Control 49 3.18 Waterfastness 54 3.19 Monomers and Polymers 58 3.20 Initiators 64 3.21 Gloss Unevenness 77 3.22 Lightfastness 82 3.23 Prevention of Curling 82 3.24 Smearing 85 3.25 Smudge Resistance 89 3.26 Slipping Agents for Cured Inks 90 3.27 Scratch Resistance 91 3.28 Bronzing 91 3.29 Biocides 94 3.30 Dispersants 95 3.31 Aggregation and Color Bleeding 102 3.32 Other Additives 107 References 115 4 Dyes and Pigments 121 4.1 Dyes 121 4.2 Pigment Particles 125 4.3 Metallic Pigments 135 References 140 5 Ink Types 143 5.1 Oil-Based White Ink 143 5.2 Nonaqueous Ink Composition 144 5.3 Lightfast Inkjet Inks 147 5.4 Flame-Retardant Inkjet Inks 149 5.5 Fragrant Inkjet Ink 149 5.6 Radiation Curable Ink 158 5.7 Printing of Functional and Structural Materials 161 5.8 Coating Compositions for Paper 161 5.9 Photograph-like Gloss 162 5.10 Printing on Plastic Films 163 5.11 Printing on Glass and Metal 169 5.12 Printing on Ceramic Surfaces 170 5.13 Phase Change Inks 177 5.14 Compositions for Textile Use 188 5.15 Color Filter 189 5.16 Ingestible or Nutritional Liquid Ink Compositions 190 5.17 Etched Metal Plates 191 5.18 High Electrical Resistivity Inkjet Ink Composition 194 5.19 Curable Ink with Wax 195 5.20 Outdoor Applications 196 References 204 6 Electronic Applications 209 6.1 Radio-Frequency Identifi cation 209 6.2 Inkjet Printing of Conductive Materials 210 6.3 Selective Surface Modifi cation 210 6.4 Printing on Integrated Circuits 211 6.5 Special Inks 211 6.6 Special Applications 219 References 229 7 Medical Applications 233 7.1 Bioprinting 233 7.2 Tissue Engineering 234 7.3 Drug Delivery Systems 237 7.4 Polymeric Materials for Surface Modifi cation 261 7.5 Nanomaterials 264 7.6 Other Fabrication Methods 271 References 285 8 3D Printing 293 8.1 Basic Principles 293 8.2 Uses and Applications 294 8.3 Rapid Prototyping 297 8.4 Medical Applications 308 References 313 9 Special Aspects 317 9.1 Photographic Printing 317 9.2 Interaction between Ink and Printed Surface 319 9.3 Jetting-Out Performance 320 9.4 Microlens Arrays 322 9.5 Micro-Optical Devices 322 9.6 Nanostructured Surfaces 323 9.7 Electrohydrodynamic Jet Printing 324 9.8 Planographic Printing Plate 326 9.9 Environmental Aspects and Recycling 326 References 327 Index 331 Tradenames 331 Acronyms 343 Chemicals 344 General Index 358

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Book Synopsis Covers all major modifications, including phosphorylation, glycosylation, acetylation, ubiquitination, sulfonation and and glycation Discussion of the chemistry behind each modification, along with key methods and references Contributions from some of the leading researchers in the field A valuable reference source for all laboratories undertaking proteomics, mass spectrometry and post-translational modification research Table of ContentsList of Contributors xi Preface xv 1 Introduction 1Rebecca Pferdehirt, Florian Gnad and Jennie R. Lill 1.1 Post-translational Modification of Proteins 1 1.2 Global versus Targeted Analysis Strategies 3 1.3 Mass Spectrometric Analysis Methods for the Detection of PTMs 5 1.3.1 Data-Dependent and Data-Independent Analyses 6 1.3.2 Targeted Analyses 7 1.3.3 Multiple Reaction Monitoring 8 1.3.4 Multiple Reaction Monitoring Initiated Detection and Sequencing 9 1.4 The Importance of Bioinformatics 9 Acknowledgements 11 References 11 2 Identification and Analysis of Protein Phosphorylation by Mass Spectrometry 17Dean E. McNulty, Timothy W. Sikorski and Roland S. Annan 2.1 Introduction to Protein Phosphorylation 17 2.2 Analysis of Protein Phosphorylation by Mass Spectrometry 25 2.3 Global Analysis of Protein Phosphorylation by Mass Spectrometry 39 2.4 Sample Preparation and Enrichment Strategies for Phosphoprotein Analysis by Mass Spectrometry 46 2.5 Multidimensional Separations for Deep Coverage of the Phosphoproteome 54 2.6 Computational and Bioinformatics Tools for Phosphoproteomics 57 2.7 Concluding Remarks 65 References 66 3 Analysis of Protein Glycosylation by Mass Spectrometry 89David J. Harvey 3.1 Introduction 89 3.2 General Structures of Carbohydrates 89 3.2.1 Protein-Linked Glycans 90 3.3 Isolation and Purification of Glycoproteins 94 3.3.1 Lectin Affinity Chromatography 95 3.3.2 Boronate-Based Compounds 95 3.3.3 Hydrazide Enrichment 96 3.3.4 Titanium Dioxide Enrichment of Sialylated Glycoproteins 96 3.4 Mass Spectrometry of Intact Glycoproteins 96 3.5 Site Analysis 96 3.6 Glycan Release 98 3.6.1 Use of Hydrazine 99 3.6.2 Use of Reductive β-Elimination 99 3.6.3 Use of Enzymes 100 3.7 Analysis of Released Glycans 102 3.7.1 Cleanup of Glycan Samples 102 3.7.2 Derivatization 102 3.7.2.1 Derivatization at the Reducing Terminus 102 3.7.2.2 Derivatization of Hydroxyl Groups: Permethylation 104 3.7.2.3 Derivatization of Sialic Acids 106 3.7.3 Exoglycosidase Digestions 106 3.7.4 HPLC and ESI 107 3.8 Mass Spectrometry of Glycans 107 3.8.1 Aspects of Ionization for Mass Spectrometry Specific to the Analysis of Glycans 107 3.8.1.1 Electron Impact (EI) 107 3.8.1.2 Fast Atom Bombardment (FAB) 108 3.8.1.3 Matrix-Assisted Laser Desorption/Ionization (MALDI) 108 3.8.1.4 Electrospray Ionization (ESI) 113 3.8.2 Glycan Composition by Mass Spectrometry 114 3.8.3 Fragmentation 114 3.8.3.1 Nomenclature of Fragment Ions 116 3.8.3.2 In-Source Decay (ISD) Ions 116 3.8.3.3 Postsource Decay (PSD) Ions 117 3.8.3.4 Collision-Induced Dissociation (CID) 117 3.8.3.5 Electron Transfer Dissociation (ETD) 118 3.8.3.6 Infrared Multiphoton Dissociation (IRMPD) 118 3.8.3.7 MSn 118 3.8.3.8 Fragmentation Modes of Different Ion Types 119 3.8.4 Ion Mobility 126 3.8.5 Quantitative Measurements 128 3.9 Computer Interpretation of MS Data 128 3.10 Total Glycomics Methods 130 3.11 Conclusions 131 Abbreviations 131 References 133 4 Protein Acetylation and Methylation 161Caroline Evans 4.1 Overview of Protein Acetylation and Methylation 161 4.1.1 Protein Acetylation 161 4.1.2 Protein Methylation 162 4.1.3 Functional Aspects 163 4.1.4 Mass Spectrometry Analysis 163 4.2 Mass Spectrometry Behavior of Modified Peptides 164 4.2.1 MS Fragmentation Modes 164 4.2.2 Acetylation- and Methylation-Specific Diagnostic Ions in MS Analysis 165 4.2.3 Application of MS Methodologies for the Analysis of PTM Status 168 4.2.4 Quantification Strategies 169 4.2.4.1 Single Reaction Monitoring/Multiple Reaction Monitoring 170 4.2.4.2 Parallel Reaction Monitoring 171 4.2.4.3 Data-Independent Acquisition MS 172 4.2.4.4 Ion Mobility MS 173 4.2.5 Use of Stable Isotope–Labeled Precursors 174 4.2.5.1 Dynamics of Acetylation and Methylation 174 4.2.5.2 Stoichiometry of Acetylation and Methylation 175 4.3 Global Analysis 176 4.3.1 Top-Down Proteomics 176 4.3.2 Middle Down 177 4.4 Enrichment 178 4.4.1 Immunoaffinity Enrichment 178 4.4.2 Reader Domain-Based Capture 179 4.4.2.1 Kac-Specific Capture Reagents 179 4.4.2.2 Methyl-Specific Capture Reagents 180 4.4.3 Biotin Switch-Based Capture 180 4.4.4 Enrichment of N-Terminally Acetylated Peptides 181 4.5 Bioinformatics 181 4.5.1 Assigning Acetylation and Methylation Status 182 4.5.2 PTM Repositories and Data Mining Tools 183 4.5.3 Computational Prediction Tools for Acetylation and Methylation Sites 183 4.5.4 Information for Design of Follow-Up Experiments 185 4.6 Summary 185 References 185 5 Tyrosine Nitration 197Xianquan Zhan, Ying Long and Dominic M. Desiderio 5.1 Overview of Tyrosine Nitration 197 5.2 MS Behavior of Nitrated Peptides 199 5.3 Global Analysis of Tyrosine Nitration 208 5.4 Enrichment Strategies 214 5.5 Concluding Remarks 221 Acknowledgements 222 Abbreviations 222 References 223 6 Mass Spectrometry Methods for the Analysis of Isopeptides Generated from Mammalian Protein Ubiquitination and SUMOylation 235Navin Chicooree and Duncan L. Smith 6.1 Overview of Ub and SUMO 235 6.1.1 Biological Overview of Ubiquitin-Like Proteins 235 6.1.2 Biological Overview of Ub and SUMO 236 6.1.3 Biological Functions of Ub and SUMO 236 6.2 Mass Spectrometry Behavior of Isopeptides 237 6.2.1 Terminology of a Ub/Ubl isopeptide 237 6.2.2 Mass Spectrometry Analysis of SUMO-Isopeptides Derived from Proteolytic Digestion 238 6.2.3 Analysis of SUMO-Isopeptides with Typical Full-Length Tryptic Iso-chains 238 6.2.4 Analysis of SUMO-Isopeptides with Atypical Tryptic Iso-chains and Shorter Iso-chains Derived from Alternative Digestion Strategies 244 6.2.4.1 SUMO-Isopeptides with Atypical Iso-chains Generated from Tryptic Digestion 244 6.2.4.2 Dual Proteolytic Enzyme Digestion with Trypsin and Chymotrypsin 247 6.2.4.3 Proteolytic Enzyme and Chemical Digestion with Trypsin and Acid 248 6.2.5 MS Analysis of Modified Ub- and SUMO-Isopeptides under CID Conditions 250 6.2.6 SPITC Modification 251 6.2.7 Dimethyl Modification 252 6.2.8 m-TRAQ Modification 256 6.3 Enrichment and Global Analysis of Isopeptides 259 6.3.1 Overview of Enrichment Approaches 259 6.3.2 K-GG Antibody 260 6.3.3 COFRADIC 262 6.3.4 SUMOylation Enrichment 263 6.4 Concluding Remarks and Recommendations 265 References 267 7 The Deimination of Arginine to Citrulline 275Andrew J. Creese and Helen J. Cooper 7.1 Overview of Arginine to Citrulline Conversion: Biological Importance 275 7.2 Mass Spectrometry-Based Proteomics 279 7.3 Liquid Chromatography and Mass Spectrometry Behavior of Citrullinated Peptides 283 7.4 Global Analysis of Citrullination 288 7.5 Enrichment Strategies 291 7.6 Bioinformatics 296 7.7 Concluding Remarks 297 Acknowledgements 297 References 297 8 Glycation of Proteins 307Naila Rabbani and Paul J. Thornalley 8.1 Overview of Protein Glycation 307 8.2 Mass Spectrometry Behavior of Glycated Peptides 315 8.3 Global Analysis of Glycation 318 8.4 Enrichment Strategies 319 8.5 Bioinformatics 320 8.6 Concluding Remarks 323 Acknowledgements 324 References 324 9 Biological Significance and Analysis of Tyrosine Sulfation 333Éva Klement, Éva Hunyadi-Gulyás and Katalin F. Medzihradszky 9.1 Overview of Protein Sulfation 333 9.2 Mass Spectrometry Behavior of Sulfated Peptides 334 9.3 Enrichment Strategies and Global Analysis of Sulfation 340 9.4 Sulfation Site Predictions 342 9.5 Summary 343 Acknowledgements 344 References 344 10 The Application of Mass Spectrometry for the Characterization of Monoclonal Antibody-Based Therapeutics 351Rosie Upton, Kamila J. Pacholarz, David Firth, Sian Estdale and Perdita E. Barran 10.1 Introduction 351 10.1.1 Antibody Structure 352 10.1.2 N-Linked Glycosylation 354 10.1.3 Antibody-Drug Conjugates 355 10.1.4 Biosimilars 356 10.2 Mass Spectrometry Solutions to Characterizing Monoclonal Antibodies 358 10.2.1 Hyphenated Mass Spectrometry (X-MS) Techniques to Study Glycosylation Profiles 359 10.2.2 Hydrogen/Deuterium Exchange Mass Spectrometry (HDX-MS) to Characterize Monoclonal Antibody Structure 361 10.2.3 Native Mass Spectrometry and the Use of IM-MS to Probe Monoclonal Antibody Structure 365 10.3 Advanced Applications 369 10.3.1 Quantifying Glycosylation 369 10.3.2 Antibody-Drug Conjugates 370 10.3.3 Biosimilar Characterization 372 10.4 Concluding Remarks 374 References 374 Index 387

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Book SynopsisAdvanced Flavor and Fragrance Component Identification in Complex MixturesEssential oils are mixtures consisting of monoterpene and sesquiterpene monocarbons, their oxygenated derivatives, and aliphatic oxygenated compounds.

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Book SynopsisThe first and only exhaustive review of the theory, thermodynamic fundamentals, mechanisms, and design principles of dynamic covalent systems Dynamic Covalent Chemistry: Principles, Reactions, and Applications presents a comprehensive review of the theory, thermodynamic fundamentals, mechanisms, and design principles of dynamic covalent systems. It features contributions from a team of international scientists, grouped into three main sections covering the principles of dynamic covalent chemistry, types of dynamic covalent chemical reactions, and the latest applications of dynamic covalent chemistry (DCvC) across an array of fields. The past decade has seen tremendous progress in (DCvC) research and industrial applications. The great synthetic power and reversible nature of this chemistry has enabled the development of a variety of functional molecular systems and materials for a broad range of applications in organic synthesis, mateTable of ContentsList of Contributors 1. Principles of Dynamic Covalent Chemistry 2. Dynamic Combinatorial Libraries 3. Shape-Persistent Macrocycles through Dynamic Covalent Reactions 4. Chapter 4. Organic Cages through Dynamic Covalent Reactions 5. Orthogonal Dynamic Covalent and Non-covalent Reactions 6. Self-Sorting through Dynamic Covalent Chemistry. 7. Dynamic Covalent Chemistry for Synthetic Molecular Machines 8. Responsive Dynamic-Covalent Polymers 9. Responsive Dynamic-Covalent Polymers 10. Emerging Applications of Dynamic Covalent Chemistry From Macro- to Nanoscopic Length Scales Index

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Book SynopsisAn Insightful Examination of Smart Water Systems and Technology Inland water supplies are under increasing pressure. Climate, social, and demographic change have begun tipping the balance toward demand management, as supplies begins to dwindle. Water and wastewater infrastructure will play a central role in the management of this increasingly valuable resource, andSmart Water Technologies and Techniques: Data Capture and Analysis for Sustainable Water Managementprovides insight on a key part of the solution. Smart water applications optimise the way water and wastewater services are used, allowing more efficient allocation of limited resources while adding flexibility to the system. Automation, real-time data capture, and rapid interpretation allow utilities and users to monitor, manage, and act on the part of the water cycle that matters to them, minimizing costs of providing service through optimal use of extant assets. This book brings together Table of ContentsIntroduction xiii 1 What do we Mean by ‘Smart Water?’ 1 Introduction 1 1.1 Defining ‘Smart’ 1 1.1.1 ‘Smart’ and Utilities and Public Services 1 1.1.2 Smart Consumer Goods 1 1.2 ‘Smart Power’ and ‘Smart Grids’ 2 1.2.1 Smart Grids 2 1.3 Cleantech and Smart Cleantech 3 1.3.1 Smart Cleantech 4 1.4 Smart Water 4 1.4.1 Smart Water and the Flow of Information 5 1.4.1.1 Monitoring and Data Collection 5 1.4.1.2 Data Transmission and Recovery 5 1.4.1.3 Data Interpretation 5 1.4.1.4 Data Manipulation 6 1.4.1.5 Data Presentation 6 1.4.1.6 From Top–Down to Bottom–Up; Inverting the Flow of Information 6 1.4.2 Smart Water and Managing the Water Cycle 7 1.4.2.1 Potable Water Systems 7 1.4.2.2 Sewerage Systems 7 1.4.2.3 Energy Use and Recovery 7 1.4.2.4 Smart Environment 7 1.4.2.5 Flood Management and Mitigation 7 1.4.2.6 Resource Management 8 1.4.2.7 Integrated Water Management 8 1.4.3 Smart Water and the ‘Food, Water, Energy, and the Environment Nexus’ 8 1.5 Water, Smart Water and Cleantech 8 1.6 Disruption and a Conservative Sector 9 1.6.1 Why Water Utilities are Risk]Averse 9 1.6.2 A Question of Standards 9 1.6.3 Disruption in a Conservative Sector 10 1.7 The Size of this Market; Estimates and Forecasts 10 1.7.1 A Survey of Surveys 11 1.8 Venture Capital Funding Flows 13 1.8.1 Smart Water Cleantech Funding 14 1.8.2 Funding Smart Water Companies 14 1.8.3 The Evolution of Venture Capital Funding 15 1.9 Two Perspectives on Venture Capital and New Technologies 15 1.9.1 The Global Cleantech 100 – Cleantech Companies to Watch 16 1.9.2 The Gartner Hype Cycle – Investor and Customer Expectations and Realities 16 1.10 Sales of Smart Systems 18 1.11 Smart Water for Consumers 18 1.12 Smart Water for Utilities and Industrial Customers 18 1.13 Irrigation and Surface Water Monitoring 19 1.14 Water and the ‘Internet of Things’ 19 1.15 Some Initial Caveats 19 1.15.1 A Caveat about a Swiftly Evolving Future 20 1.15.2 A Caveat on Data and the Silo Mentality 20 Conclusions 20 References 21 2 Why do we Need Smart Water? 27 Introduction 27 2.1 The Water Supply Crunch 27 2.1.1 Water Scarcity and Stress 27 2.1.2 Renewable Water Resources 28 2.1.3 Population Growth and Urbanisation 28 2.1.4 Water Shortage, Scarcity and Stress 30 2.1.5 Population and Water Stress 31 2.1.6 Industrial Water Usage 34 2.1.7 The Supply Management Paradigm 35 2.1.8 Funding Constraints; The Need to do More with Less Funding 35 2.1.9 Affordability is a Concern, Especially in Less Equal Societies 37 2.1.10 Paying for Water and Wastewater 39 2.2 The Impact of Climate Change 40 2.2.1 The Cost of Adapting to a Changing Climate 42 2.3 Leakage and Water Losses 42 2.4 Water Efficiency and Demand Management 43 2.4.1 Demand Management and Consumer Behaviour 43 2.4.2 Balancing Water Use; Seasonal Demand and Availability 43 2.4.3 Water Efficiency – The Demands of Demand Management 44 2.4.4 Water Metering 45 2.4.4.1 The Development of Metering in England and Wales 45 2.5 Lowering Energy Usage 46 2.5.1 The Cost of Energy 47 2.5.2 Where Energy is Consumed 47 2.5.3 Energy Efficiency 48 2.5.4 Turning Wastewater into a Resource 49 2.6 Appreciating Asset Condition and its Effective Performance 49 2.6.1 Improvements in Asset Efficiency and Operating Costs 50 2.6.2 The Need to Understand Underground Assets 50 2.6.3 Pumps and Potential Savings 51 2.6.4 The Scope for Savings 51 Conclusions 52 References 52 3 The Technologies and Techniques Driving Smart Water 57 Introduction 57 3.1 From Innovation to Application – The Necessity of Integration 57 3.2 Digital Manufacturing – The Right Size at the Right Price 59 3.3 Smart Objects and the Internet of Things 60 3.4 The Hierarchy of Smart Hardware and Software 61 3.4.1 Automatic Decisions and Operations 61 3.4.2 Data Management and Display 61 3.4.3 Collection and Communication 62 3.4.4 Sensing and Control 63 3.4.5 Relevant Aspects that Exist Outside the Smart Network, as the Physical Layer 64 3.4.6 Smart Water Grids as Integrated Data Hierarchies 64 3.5 Case Studies: Towards Implementation 65 3.5.1 Case Study 3.1: Northumbrian Water’s Regional Control Centre 65 3.5.1.1 Northumbrian Water’s Aims and Outcomes 65 3.5.1.2 Smart Systems for Northumbrian Water – Schneider’s SCADA 67 3.5.1.3 Smart Systems for Northumbrian Water – Aquadapt’s Water Management System 67 3.5.2 Case Study 3.2: Big Data at Dŵr Cymru Welsh Water 68 3.5.3 Case Study 3.3: Non]Revenue Water Reduction at Aguas de Cascais 69 3.5.4 Case Study 3.4: Smart Meter Services for Aguas de Portugal 70 3.5.4.1 EPAL’s DMA Analysis Project Methodology 71 3.5.4.2 Implementing Innovation 72 3.5.4.3 Results to Date 72 3.5.4.4 The Waterbeep Service at EPAL 73 3.5.5 Case Study 3.5: The Vitens Innovation Playground 74 3.5.5.1 Performance and Practicalities 74 3.5.5.2 The Beginnings of Big Data 74 3.5.5.3 Incertameter 75 3.5.5.4 Quasset 75 3.5.5.5 Optiqua 75 3.5.5.6 Arson Engineering 75 3.5.5.7 Scan Messtechnik GmbH 75 3.5.5.8 Homeria 75 3.5.5.9 StereoGraph 76 3.5.5.10 Mycometer 76 Conclusions 76 References 76 4 Domestic Water and Demand Management 79 Introduction 79 4.1 Metering and Smart Water Metering 79 4.1.1 Adoption of Metering 79 4.1.2 The Adoption of Metering in England and Wales 80 4.1.3 Tariff Structures 85 4.2 Types of Water Meter 85 4.2.1 Types of AMR Meter Reading 86 4.2.2 Smart Metering – From AMR to AMI 86 4.2.3 Smart Water Meters and Demand Management 87 4.2.4 The Cost of Smart Metering 87 4.2.5 Operating Costs for Smart Metering 89 4.2.6 Smart Meter Deployments to Date 90 4.2.7 Metering Deployment, Development and Utility Cash]flow 90 4.3 Smart Metering in Practice 91 4.3.1 What Data Means for Utilities and their Customers 91 4.3.2 The Need to Appreciate Customer Behaviour 91 4.3.3 Water Metering and Demand Management 92 4.3.4 Multi Utility Metering 94 4.3.5 Wessex Water – A Seasonal Tariff Trial 94 4.3.6 Smart Meters and Utility Size in the USA 95 4.3.7 Sewerage Metering – What Goes In, and Out 95 4.3.7.1 Wessex Water: Smart Wastewater Metering 96 4.3.8 Smart Metering and Leak Detection for Commercial Customers 97 4.4 Domestic Water 97 4.4.1 Domestic Devices 97 4.4.2 Monitoring Water Use 98 4.4.3 Water Harvesting and Reuse 99 4.4.4 Reducing Water Consumption at the Tap Level 99 4.4.5 Optimising Water Flow From the Tap 99 4.4.6 Domestic Flood Prevention 100 4.4.7 Water Efficient Appliances 101 4.4.8 Commercial and Municipal Applications 101 4.4.8.1 Low]Flow Shower Heads 102 4.4.8.2 Vacuum Lavatories 102 4.4.8.3 Minimum Water Cleaning 102 4.4.8.4 Glass Washers for Caterers 102 4.5 Developing Water Efficiency Standards 103 4.5.1 Australia – Water Efficiency Approvals 103 4.5.2 Water Efficiency Labels in Portugal, Singapore and the EU 103 4.5.3 Europe’s Water Label 104 4.5.4 Voluntary and Mandatory Schemes 105 4.6 Case Studies: The Emergence of Smart Domestic Metering and Appliances 106 4.6.1 Case Study 4.1: Smart Water Metering in Japan 107 4.6.2 Case Study 4.2: Water Use in the Home 107 4.6.2.1 At Home with Water 108 4.6.2.2 At Home with Water 2 108 4.6.3 Case Study 4.3: Smart Metering from an Energy Utility Perspective 109 4.6.3.1 Psychological Basis: Experiential Learning 110 4.6.4 Case Study 4.4: Southern Water’s Smart Metering Roll]Out 110 4.6.5 Case Study 4.5: Malta’s Smart Water Metering Roll]Out 112 4.6.6 Case Study 4.6: Smart Metering and Demand Management for Thames Water 112 4.6.6.1 The Need for Metering 112 4.6.6.2 Deploying the Meters 113 4.6.6.3 Findings from Fixed Network Trials: 2012–15 113 4.6.6.4 Preparing for the Migration from AMR to AMI 113 4.6.6.5 Customer Engagement and Awareness 114 4.6.6.6 Benefits Identified 115 4.6.6.7 Risks to Consider 116 4.6.6.8 Going Forward 116 4.6.7 Case Study 4.7: Retail Competition in England and Scotland 116 4.6.8 Case Study 4.8: Preparing for a Smart Meter Roll]Out in the USA 117 4.6.9 Case Study 4.9: Reducing Water Consumption in Melbourne 117 4.6.10 Case Study 4.10: Smart Meters in the USA, A Utility Perspective 118 4.6.11 Case Study 4.11: Jersey Water, Using AMR and AMI 118 4.6.12 Case Study 4.12: Orbital Systems – A Water Efficient Power Shower 118 4.6.13 Case Study 4.13: Enabling Utilities to Communicate Meter Readings 119 Conclusions 120 References 121 5 Optimising how we Manage Water and Wastewater 127 Introduction 127 5.1 Traditional Techniques and Expectations 127 5.2 Living in a Real]time World 128 5.2.1 Why we Need More Testing – Intensity of Water Use 129 5.2.2 Why we Need Faster Testing – Predict Rather than Respond 129 5.2.3 The Role of Domestic Smart Metering in Informing the Utility 129 5.3 Network Monitoring and Efficiency 129 5.3.1 Leakage Detection and Location 129 5.3.2 Assessing Asset Condition 130 5.3.3 Water Pressure Management and Leakage Detection 131 5.3.4 Optimising Pumping 133 5.3.5 Dealing with the Data 134 5.4 Drinking Water – Quality 134 5.4.1 Drinking Water – Potability, Aesthetics and Public Confidence 135 5.4.2 Going Back to the Source – Catchment Management 135 5.5 Water Utilities and the Wider Environment 135 5.5.1 River and Ground Water Quality Assessment 136 5.5.2 Flood Detection and Management 136 5.5.2.1 Smart Flood Management 136 5.5.3 Bathing Water Monitoring 138 5.6 Wastewater and Sewerage 139 5.6.1 Sludge Condition and Treatment 139 5.6.2 As a Renewable Resource – Water and Wastewater Reuse 139 5.6.3 Storm Sewerage Overflow Detection and Response 139 5.6.4 Wastewater as a Public Health Monitoring Tool 140 5.6.5 Smart Sewerage Capacity Optimisation 142 5.7 Avoiding Surplus Assets 143 5.7.1 Making the Extant Networks Deliver More 143 5.7.2 Efficient Deployment of Meters and Monitors 144 5.8 Case Studies 145 5.8.1 Case Study 5.1: Fast Action Leakage Detection in Copenhagen 146 5.8.2 Case Study 5.2: Data Logging and Network Optimisation 146 5.8.3 Case Study 5.3: Developing a Leak Detection and Management System in Jerusalem 147 5.8.4 Case Study 5.4: ‘Mapping the Underground’ for Locating Utility Assets 149 5.8.5 Case Study 5.5: Energy Efficient Pumping in Spain and Brazil 150 5.8.6 Case Study 5.6: Smart Water in Malta – The System 151 5.8.7 Case Study 5.7: Wireless Enabled Sewerage Monitoring and Management 152 5.8.8 Case Study 5.8: Monitoring for Sewer Overflows 153 5.8.9 Case Study 5.9: Flood Warnings and Event Management 153 5.8.10 Case Study 5.10: Sewerage Monitoring in a Remote Community 154 5.8.11 Case Study 5.11: Flood Monitoring and Management in Bordeaux 154 Conclusions 155 References 156 6 Appropriate Technology and Development 161 Introduction 161 6.1 Sustainable Development and Water in Developing Economies 161 6.2 Overcoming Traditional Obstacles 162 6.2.1 Aid]Funded Rural Hand Pumps in Sub]Saharan Africa 163 6.2.2 Reducing Water Losses and Unbilled Water in Developing Economies 163 6.2.3 Developing Water Pumps that are Built to Last 163 6.3 The Impact of Mobile Telephony 164 6.3.1 The Need for Access to Services and Infrastructure 164 6.3.2 Making Innovation Matter – Mobile Money and Water 165 6.4 An Overview of Smart Water Initiatives Seen in Developing Economies 167 6.4.1 India’s Smart Cities Mission 167 6.4.2 Remote Pump Condition Monitoring 167 6.4.3 SWEETSense – A Multi Use Monitor 168 6.4.4 Data Collection, Transmission and Interpretation Systems – mWater 168 6.4.5 Managing and Monitoring Losses 169 6.4.6 Smart Sanitation – Logistics and Lavatories 170 6.4.7 Sanitation Apps 170 6.5 Case Studies 171 6.5.1 Case Study 6.1: Smart Water ATMs in an Informal Settlement in Nairobi, Kenya 171 6.5.2 Case Study 6.2: Smart Sanitation Collection in Senegal 172 6.5.3 Case Study 6.3: India – Performance]Based PPP Contract for Water Services 172 Conclusions 172 References 174 7 The Other 70%: Agriculture, Horticulture and Recreation 177 Introduction 177 7.1 Resource Competition and Municipal, Agricultural and Industrial Demand 177 7.1.1 Population Growth and Hunger Drive Demand 177 7.1.2 Loss of Productive Land 178 7.1.3 Irrigation and Productivity 178 7.1.4 Irrigation Efficiency 180 7.1.5 Urban and Domestic Irrigation 181 7.2 The Economics of Irrigation 181 7.3 Smart Irrigation and Sustainability 183 7.3.1 The Market for Smart Irrigation 183 7.3.2 Policy Drivers 185 7.4 Smart Irrigation Agriculture 187 7.4.1 Smart Irrigation Systems 187 7.4.2 The Impact of Smart Irrigation 188 7.4.3 Regulated Deficit Irrigation 190 7.5 Lawns, Parks and Sports Fields 190 7.6 Case Studies 192 7.6.1 Case Study 7.1: Wine Growing in the USA 192 7.6.2 Case Study 7.2: Remote Sensing of Customer Water Consumption 193 7.6.3 Case Study 7.3: ETwater – An Integrated Garden Irrigation Management System 194 Conclusions 194 References 195 8 Policies and Practicalities for Enabling Smart Water 199 Introduction 199 8.1 Regulation as a Policy Driver 199 8.2 Direct Policy Interventions 200 8.3 Indirect Policy Interventions 200 8.4 Policy as an Inhibitor 201 8.5 Policy Challenges 201 8.6 Case Studies 202 8.6.1 Case Study 8.1: Australia – Localised Initiatives 202 8.6.2 Case Study 8.2: Ontario, Canada – A Smart Grid for Water 202 8.6.3 Case Study 8.3: Israel – Supporting Smart Technologies 203 8.6.4 Case Study 8.4: Korea – Smart Water as Part of a National Competitiveness Package 203 8.6.5 Case Study 8.5: Singapore – Smart Management as a Part of Holistic Water Management 204 8.6.6 Case Study 8.6: The United Kingdom – Mixed Signals 205 8.6.7 Case Study 8.7: The USA – State Level Mandates 207 Conclusions 208 References 209 9 Obstacles to Adoption 211 Introduction 211 9.1 Public Concerns about Health and Privacy 211 9.2 Trust, Technology and Politics 212 9.3 Ownership of Data 213 9.4 Stranded Assets 213 9.5 The Role of Utilities 214 9.6 Integrity and the Internet 214 9.7 A Question of Standards Revisited 214 9.8 Demand Management and Flushing Sewage Through the Network 215 9.9 Data Handling Capacity for the Internet of Things 215 9.10 Leakage Management is Hampered by its Measurement 216 9.11 Smart Water has its Logical Limits 216 Conclusions 216 References 217 10 Towards Smart Water Management 219 Introduction 219 10.1 Conservatism and Innovation 219 10.2 A Set of Desired Outcomes 220 10.3 The Impact of Smart Water 223 10.3.1 Irrigation 223 10.3.2 Smart Water and Overall Demand 224 10.3.3 Smart Water and Spending 225 Conclusions 225 References 226 Conclusions 229 Index 231

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Book SynopsisResearch and development represents a vast spread of topics and can be an arena for controversy. In academia, such controversymay stem from conflicting interpretations of data and subsequent conclusions, the question of who was first to discover a particular finding and whether or not the said finding is of any value to the scientific community. R&D in corporate environments is mostly defined and driven by costs and clearly identified, consumer-focused targets. There is, however, common ground between these two approaches as both strive to maximize knowledge, though for different reasons and in differnt ways. The equipment and scientific rigor may be similar or identical, however their usage, approach and interpretation are different. This book discusses thehistory and background of today''s food industry R&D asseen by consumers, academia and the industry itself, with several chapters dedicated to new and disruptive approaches. A must-read for all professionals in the packageTable of ContentsAbout the Authors xvii Foreword xix Preface xxi Acknowledgment xxiii Part 1 WHAT WE HAVE TODAY AND HOW WE GOT HERE 1 1 A typical food R&D organization: Personal observations 3 1.1 Introduction 3 1.1.1 Business people always know better 4 1.2 A look back in wonderment 5 1.2.1 Innovation is everyone’s business 5 1.2.2 Let’s go and have a drink 6 1.2.3 Never give up and continue to hope 6 1.3 A look back to the beginnings of a typical food industry R&D 7 1.3.1 It all starts with a great idea 8 1.3.2 People were frightened 8 1.3.3 Are we depleting our resources? 9 1.3.4 Focus, focus, focus 10 1.3.5 A historic perspective 11 1.3.6 Let’s cut costs 11 1.3.7 Food industry has simple and tangible goals 12 1.4 From single and large to multiple and complex 13 1.4.1 Nutrition has growing pains 13 1.4.2 The new risk management approach: Many projects 14 1.4.3 Too many projects? No problem, reorganize 15 1.5 Why does the food industry need R&D after all? 16 1.5.1 Million dollar answers to the million dollar question 16 1.5.2 Here we go: Justifications 17 1.5.3 Because we can is a great reason! 17 1.5.4 New product development is everything, or is it not? 18 1.5.5 Consumer is king 19 1.5.6 It’s all about long]term thinking, stupid 20 1.6 Summary and major learning 21 References 22 2 A typical food R&D organization: The world consists of projects 23 2.1 All R&D work is project based 23 2.1.1 Project has many meanings 23 2.1.2 Third]generation R&D 24 2.1.3 Strategic business units became popular 25 2.1.4 Organization is everything 26 2.1.5 Freeze the project design 26 2.1.6 How free can you be? 27 2.1.7 Small is beautiful 27 2.1.8 Pipelines 28 2.1.9 Try it out first 29 2.2 Project management 30 2.2.1 Manage or lead? Manage and lead 30 2.2.2 Select the right project and deliver 31 2.2.3 Teamwork is not everything, it’s the only thing! 32 2.3 All projects are sponsored 32 2.3.1 SBUs: The new, old kid on the block, happy anniversary! 33 2.3.2 Accountability and responsibility: A “repartition” of roles 34 2.3.3 SBU demands, R&D delivers 35 2.3.4 A brief comes from above 36 2.4 The predictable organization 36 2.4.1 First ritual: Research the consumer 36 2.4.2 From “business scenario” to “business plan” 37 2.4.3 More rituals 38 2.4.4 Projects never seem to die 39 2.4.5 It’s all about results 39 2.5 Valuation of projects 41 2.5.1 Your project could have delivered more! 41 2.5.2 That’s what others invest 41 2.5.3 Sell your project better: Start by explaining it so that everyone can understand it 41 2.5.4 Communication is king! 43 2.5.5 Speed is everything 43 2.6 Summary and major learning 44 References 46 3 A critical view of today’s R&D organization in the food industry: Structures and people 47 3.1 A typical setup of a food R&D organization 47 3.1.1 New idea? Let’s wait 48 3.1.2 Food is a conservative beast 48 3.1.3 Small is beautiful, or is it not? 49 3.1.4 Ingredient is king 49 3.1.5 Quality and safety are not everything, they’re the only thing! 50 3.1.6 Technologies are always product related 51 3.1.7 What’s my project worth? 51 3.1.8 Cui bono? 52 3.2 The people in the food R&D 52 3.2.1 Do I stay, or shall I move on? 53 3.2.2 Twenty percent! Are you out of your mind? 53 3.2.3 More hoppers 55 3.2.4 More stayers 55 3.2.5 Change can be frightening 56 3.3 The role of discovery and innovation in food R&D 57 3.3.1 It’s all about discovery 57 3.3.2 It’s all about innovation, or is it renovation? 58 3.3.3 Size matters 59 3.3.4 Here’s a way out 59 3.3.5 What would the consumer say? 60 3.4 Additional personal observations and R&D]related stories 61 3.4.1 The business project 62 3.4.2 The secret project 63 3.4.3 The pet project 64 3.4.4 The never]ending project 64 3.4.5 The trial]and]error project 65 3.4.6 The please]someone project 65 3.4.7 The defensive project 66 3.4.8 The knowledge]building project 66 3.4.9 Change is needed! 67 3.5 Summary and major learning 67 References 69 4 Understanding intellectual property and how it is handled in a typical food R&D environment 70 4.1 Quest for intellectual property: An important driver 70 4.1.1 Patents 70 4.1.2 Recipes 71 4.1.3 Trademarks 72 4.1.4 Trade secrets and secrecy agreements 72 4.1.5 Experts: Actions and results 73 4.1.6 Alliances and partnerships 74 4.1.7 Protect everything! 74 4.1.8 One last attempt 76 4.2 The value of intellectual property for a food company 76 4.2.1 Poor principles in practice 77 4.2.2 Change is on its way 77 4.2.3 Patents forever 78 4.2.4 Numbers and more numbers 79 4.2.5 And more numbers 79 4.2.6 Here are more and even bigger numbers 80 4.2.7 Is my patent actually profitable? 81 4.2.8 It’s all about brands! And about service level! 82 4.2.9 Good communication is key, great communication creates value 83 4.3 Intellectual property as the basis for industrial intelligence and counterintelligence 83 4.3.1 List everything 84 4.3.2 Technologies and people 84 4.3.3 Who are the experts? 84 4.3.4 Don’t ask questions, just fill in the form! 85 4.3.5 I want monthly highlights, although I don’t read them 86 4.3.6 Open up! 86 4.4 Commercializing IP assets 87 4.4.1 A good license deal is better than no license deal or so you would think 88 4.4.2 Licensing out most often is a deviation of the traditional business model of a food company 88 4.5 Summary and major learning 89 References 90 Part 2 POSSIBLE FUTURE OF THE FOOD INDUSTRY 91 5 The need for a new approach to R&D in the food industry 93 5.1 R&D in the food industry is inefficient: An analysis 93 5.1.1 Innovation at zero extra costs 93 5.1.2 Real changes are required 94 5.1.3 Small is beautiful; large becomes inefficient 95 5.1.4 The good, the creative, and the productive 95 5.1.5 What’s wrong with R&D? 96 5.1.6 I don’t know which half to cut! 96 5.1.7 Let’s eliminate every second word 97 5.1.8 Let’s do another budget cut 98 5.1.9 Innovation is key! 98 5.1.10 The secret: Combine sensible budget cuts with instilling a creative constraints atmosphere 99 5.2 R&D under the influence and guidance of consultants 100 5.2.1 Consultants sell you back your idea; What’s wrong with this? 100 5.2.2 It’s you or your boss who asked for help 101 5.2.3 Consultants well used can be of real help 101 5.2.4 Being coached is everything 102 5.2.5 How to bring it to the consultant 103 5.3 R&D under the tutelage and guidance of marketing and operations 104 5.3.1 Marketing has greater leverage 104 5.3.2 Marketing gives orders; marketing does not make compromises 105 5.3.3 Operations act like a strict father 106 5.3.4 A bit of humor 107 5.3.5 Here’s one example 108 5.3.6 Let’s be respectful with each other 108 5.4 Evolutionary change in a typical food R&D organization 109 5.4.1 R&D is not alone in mediocrity 109 5.4.2 Let’s change, gradually! 110 5.4.3 Watch out for support and best timing 110 5.4.4 Cyclical versus anti]cyclical 111 5.4.5 From 10 make 1 or make 10: Which do you prefer? 111 5.4.6 Let us team up! 112 5.4.7 Change comes easy 112 5.5 Summary and major learning 112 References 114 6 Consumer perspectives for change to R&D in the food industry 115 6.1 The fast moving consumer goods industry (FMCGI) 115 6.1.1 Fast, furious, and cheap! 116 6.1.2 What consumers really want? The million dollar question, the billion dollar answer! 117 6.1.3 Food should be all natural it should be all this… 118 6.1.4 Food companies don’t like risks; they “wait them away” 118 6.1.5 Lean and efficient: Don’t you get it? 120 6.1.6 Mutual understanding is not everything; it’s the only thing 120 6.1.7 Here are some ways out 121 6.2 The consumer in the center 121 6.2.1 No risk, no fun, or else? 122 6.2.2 What’s architecture got to do with this? 123 6.2.3 In search of the ultimate answer 123 6.2.4 Emancipate from the consumers! 124 6.2.5 I think we may have the wrong people, oops! 125 6.2.6 Observation and smart conclusion: Two successful siblings 125 6.2.7 Observation is king 126 6.2.8 What do I do with what I have seen? 127 6.2.9 Tell the consumers, don’t let them tell you! At least try 127 6.2.10 The ultimate downturn: Administrative processes 128 6.3 The consumer]driven food R&D 129 6.3.1 The “a]ha” moment 130 6.3.2 Take the risk and become independent 131 6.3.3 And better back it up with successful results! 131 6.3.4 I want to play with my own toys and make my own rules 132 6.4 Consumer groups: The public opinion 132 6.4.1 Early warning is the name of the game 133 6.4.2 Oops, we got it wrong 134 6.4.3 Working together for the common goal: Consumer benefits 134 6.5 Summary and major learning 135 References 137 7 University perspectives for change to R&D in the food industry 138 7.1 How did we get to this? 138 7.1.1 Why have “food science” and “food engineering” developed in parallel to mainstream science disciplines? 139 7.1.2 Why does industry sponsor research 140 7.1.3 IP “there’s gold in them there hills”: The intellectual gold rush 141 7.2 The “state of the art” 143 7.2.1 What does the food industry know about academia? 143 7.2.2 Academics: Three different ones 143 7.2.3 Nutrition, medical science, claims, and regulatory bodies 146 7.2.4 Getting money from governments via grants and awards 149 7.2.5 Academics as consultants 151 7.3 Where are we heading? 151 7.3.1 Reunification? 151 7.3.2 Research as a marketing tool 151 7.3.3 Crowd]sourcing solutions: Open innovation pros and cons 152 7.3.4 Scientific publication in the future 153 7.3.5 A multidisciplinary future 154 7.3.6 How to collaborate better? 154 7.4 Summary and major learning 154 Reference 156 8 Industry perspectives for change to R&D in the food industry 157 8.1 A typical food industry set]up 157 8.1.1 Branded products or private label? 158 8.1.2 The food industry: A champion of complexity 158 8.1.3 Some stories: Small food businesses and simplicity in their setup 159 8.1.4 How it all started 160 8.1.5 A bit of history: Strategic business units 161 8.1.6 It’s getting really confusing now 162 8.1.7 One important change of R&D setup as a consequence of a changing business structure 162 8.1.8 What’s first: The chicken or the egg? 163 8.2 The food industry: An easy money]maker or a daily battle? 164 8.2.1 Marketing is really old, really, really old 164 8.2.2 Can the food industry turn to a new direction and new business model? Is a revolution possible? 165 8.2.3 Let’s do this together 166 8.2.4 Easy money or daily struggle? 167 8.3 Is the food industry really innovation driven? 168 8.3.1 Innovation in the food industry is rather an antique affair 169 8.3.2 IBM or Kodak: Which would you rather follow? 169 8.3.3 Change or perish! 170 8.3.4 Small is beautiful and creative 170 8.3.5 Change your business model 171 8.4 The perceived value of the R&D organization: It’s in the eye of the beholder 172 8.4.1 Why R&D is useless… 172 8.4.2 And why R&D is great! 173 8.4.3 It’s because of the tax man 174 8.4.4 The sense of urgency is really missing 174 8.4.5 “Good]weather” versus “bad]weather” managers 175 8.4.6 Constraint is good, smartly dealing with it is better 176 8.5 Summary and major learning 177 References 179 Part 3 DISRUPTIVE OUTLOOK FOR THE FOOD INDUSTRY’S R&D 181 9 Outlook to other industries’ R&D organizations 183 9.1 Introduction 183 9.2 Brief historical review 184 9.3 Let the journey begin: What we can learn from their players and industries 184 9.3.1 Google 184 9.3.2 Google X 185 9.3.3 Back to Google X and the future 186 9.3.4 Google Research 187 9.3.5 Google for Entrepreneurs (GfE) 188 9.3.6 Google Ventures 188 9.3.7 Westfield Labs: Designing the mall of the future 189 9.3.8 Attack on the the brick]and]mortar model by e]tailers Zappos and Amazon 190 9.3.9 The rise of social shopping 191 9.3.10 Traditional industries meet tech 193 9.3.11 The art of dating 193 9.3.12 Learning from the least sexy industry role model 194 9.4 Halftime 195 9.4.1 The lean startup methodology 196 9.4.2 The lean network approach: The nomad approach 196 9.4.3 R&D]I]Y 196 9.4.4 The IKEA effect 197 9.4.5 Open source 197 9.4.6 The street is your R&D lab 198 9.4.7 Projects to promote interdependence 199 9.5 Summary and major learning 199 References 199 10 Utopia or visions for the future: A new reality? 201 10.1 What if I had a magic wand? My first set of magic tricks 201 10.1.1 Abracadabra… 202 10.1.2 Integration across the borders in the food industry 202 10.1.3 Open innovation still remains much of a lip service approach 203 10.1.4 Brand strength is volatile 204 10.1.5 Store brands become more popular, or so it seems 205 10.1.6 Let’s join forces 205 10.1.7 We have to accept that there are problems out there 206 10.1.8 We need to take the consumers’ fears seriously 206 10.1.9 It’s so confusing out there, please help me! 207 10.1.10 The new business model 2.0 208 10.1.11 The R&D]centric company model 2.0 (equally applicable to model 2.1) 210 10.2 What if I had a magic wand? My second set of magic tricks 211 10.2.1 Change is inevitable in all areas! 212 10.2.2 The new product will be know]how 213 10.2.3 That’s what’s important for business model 2.1 214 10.2.4 Here are the details 215 10.2.5 Some calculations, just examples 216 10.2.6 The company can earn more with model 2.1! 217 10.2.7 More changes: A new type of employee 218 10.3 The new scientists and engineers: A new type of people 218 10.3.1 The new educational focus: Communicate 219 10.3.2 Choose your words and help me to understand 220 10.3.3 That’s what it takes 220 10.4 The new R&D organization 221 10.4.1 Change is a risky business 222 10.4.2 Here’s the list 222 10.5 Summary and major learning 224 References 226 11 Testing the hypotheses 227 11.1 Too good to be true or simply wrong? 227 11.1.1 Let’s look at business model 2.0 first 228 11.1.2 Let me take stock 228 11.1.3 Model 2.0: It’s either all or nothing 229 11.1.4 We don’t want to change anything; all is just perfect or is it not? 230 11.1.5 It’s about time for R&D to jump into the driver’s seat 231 11.1.6 What about business model 2.1? Too disruptive and outlandish? 232 11.1.7 So, what’s bad about model 2.1? 233 11.1.8 We better start the gradual transition today 233 11.1.9 It’s all about people 234 11.1.10 Selling the intangible: The new mantra 235 11.2 The new people: What does it mean? 235 11.2.1 Really new people with a new level of education are needed 236 11.2.2 And there has to be more 237 11.2.3 Hiring by committee 238 11.3 Some case studies: Personal views 238 11.3.1 Charlie and the chocolate factory 239 11.3.2 It’s all about talking to clients 239 11.3.3 Observe and learn; don’t impose and remodel 240 11.3.4 Citius, altius, fortius 240 11.3.5 Some reasons for the separation 241 11.4 Business model 3.0 for R&D 242 11.4.1 Change was in the air 243 11.4.2 A short commercial 243 11.4.3 Change or perish 244 11.5 Summary and major learning 245 Reference 247 12 Summary, conclusions, learning, and outlook 248 12.1 The typical R&D organization in the food industry 248 12.1.1 You are too old for marketing 249 12.1.2 How it all started 249 12.1.3 Why R&D? 250 12.1.4 Everything’s a project 251 12.1.5 And here came the strategic business units 251 12.1.6 Clever project management 252 12.1.7 The role of the SBUs and how it influenced R&D 252 12.1.8 The rituals: Consumer research, business plans, and the project definition 253 12.1.9 A critical view of today’s R&D organizations in the food industry 253 12.1.10 People in the food R&D 254 12.1.11 Discovery and innovation: More projects 255 12.2 Understanding intellectual property 255 12.2.1 We want to own everything: Should we really? 256 12.2.2 Service: An added value for any food company 256 12.2.3 What are other companies doing? What is my company working on? 257 12.2.4 I want to know who stands behind the competencies 257 12.2.5 What’s my IP worth? 258 12.3 New approaches and perspectives for change 258 12.3.1 Something’s wrong in the state of R&D 258 12.3.2 Consultants: A necessary evil? 259 12.3.3 Lessons from marketing and operations 259 12.3.4 Evolutionary change in a typical R&D organization 260 12.3.5 How would consumers see changes in the food industry’s R&D? 260 12.3.6 Consumer research isn’t everything; sometimes it’s actually the only thing 261 12.3.7 Consumer groups and the public opinion 262 12.3.8 University perspectives for change 263 12.3.9 IP: The intellectual gold rush 264 12.3.10 What does the food industry know about the world of academia? 264 12.3.11 Nutrition, medical science, claims, and regulatory 265 12.3.12 Where to get the money from: The role of grants and awards 265 12.3.13 Academics as consultants 265 12.3.14 What’s the future direction? 265 12.3.15 Scientific publication in the future: Multidisciplinary future and collaboration 266 12.3.16 Industry perspectives regarding change in food R&D 266 12.3.17 Food and beverage companies are really old 267 12.3.18 Anticipate change or be forced to change 268 12.4 Outlook to R&D organizations in other industries 268 12.4.1 And the winner in the innovation competition is 269 12.4.2 The street is your lab 269 12.5 The vision for the future: Testing the vision 269 12.5.1 The new reality for the food industry’s R&D and for the entire food industry 269 12.5.2 The new suggested business models 270 12.5.3 Brand strength is becoming increasingly volatile 270 12.5.4 We are not there yet 271 12.5.5 This change is going to be really tough 272 12.5.6 Testing the hypotheses: First model 2.0 272 12.5.7 What about suggested business model 2.1? Too disruptive and detached from reality? 273 12.5.8 Finally, here yet another business model 3.0 for the R&D in a food company 273 Reference 274 Index 275

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Book SynopsisIncluding case studies of macrocyclic marketed drugs and macrocycles in drug development, this book helps medicinal chemists deal with the synthetic and conceptual challenges of macrocycles in drug discovery efforts. Provides needed background to build a program in macrocycle drug discovery design criteria, macrocycle profiles, applications, and limitations Features chapters contributed from leading international figures involved in macrocyclic drug discovery efforts Covers design criteria, typical profile of current macrocycles, applications, and limitations Table of ContentsForeword xiii Introduction xv About the Contributors xix Part I Challenges Specific to Macrocycles 1 1 Contemporary Macrocyclization Technologies 3Serge Zaretsky and Andrei K. Yudin 1.1 Introduction 3 1.2 Challenges Inherent to the Synthesis of Macrocycles 3 1.3 Challenges in Macrocycle Characterization 6 1.4 Macrocyclization Methods 8 1.5 Cyclization on the Solid Phase 14 1.6 Summary 17 References 18 2 A Practical Guide to Structural Aspects of Macrocycles (NMR, X]Ray, and Modeling) 25David J. Craik, Quentin Kaas and Conan K. Wang 2.1 Background 25 2.2 Experimental Studies of Macrocycles 31 2.3 Molecular Modeling of Macrocyclic Peptides 38 2.4 Summary 46 Acknowledgments 47 References 47 3 Designing Orally Bioavailable Peptide and Peptoid Macrocycles 59David A. Price, Alan M. Mathiowetz and Spiros Liras 3.1 Introduction 59 3.2 Improving Peptide Plasma Half]Life 60 3.3 Absorption, Bioavailability, and Methods for Predicting Absorption 61 3.4 In Silico Modeling 70 3.5 Future Directions 71 References 72 Part II Classes of Macrocycles and Their Potential for Drug Discovery 77 4 Natural and Nature]Inspired Macrocycles: A Chemoinformatic Overview and Relevant Examples 79Ludger A. Wessjohann, Richard Bartelt and Wolfgang Brandt 4.1 Introduction to Natural Macrocycles as Drugs and Drug Leads 79 4.2 Biosynthetic Pathways, Natural Role, and Biotechnological Access 79 4.3 QSAR and Chemoinformatic Analyses of Common Features 84 4.4 Case Studies: Selected Natural Macrocycles of Special Relevance in Medicinal Chemistry 88 References 91 5 Bioactive and Membrane]Permeable Cyclic Peptide Natural Products 101Andrew T. Bockus and R. Scott Lokey 5.1 Introduction 101 5.2 Structural Motifs and Permeability of Cyclic Peptide Natural Products 101 5.3 Conformations of Passively Permeable Bioactive Cyclic Peptide Natural Products 103 5.4 Recently Discovered Bioactive Cyclic Peptide Natural Products 108 5.5 Conclusions 125 References 125 6 Chemical Approaches to Macrocycle Libraries 133Ziqing Qian, Patrick G. Dougherty and Dehua Pei 6.1 Introduction 133 6.2 Challenges Associated with Macrocyclic One]Bead]One-Compound Libraries 134 6.3 Deconvolution of Macrocyclic Libraries 134 6.4 Peptide]Encoded Macrocyclic Libraries 136 6.5 DNA] Encoded Macrocyclic Libraries 142 6.6 Parallel Synthesis of Macrocyclic Libraries 142 6.7 Diversity] Oriented Synthesis 145 6.8 Perspective 147 6.9 Conclusion 149 References 150 7 Biological and Hybrid Biological/Chemical Strategies in Diversity Generation of Peptidic Macrocycles 155Francesca Vitali and Rudi Fasan 7.1 Introduction 155 7.2 Cyclic Peptide Libraries on Phage Particles 155 7.3 Macrocyclic Peptide Libraries via In Vitro Translation 166 7.4 Emerging Strategies for the Combinatorial Synthesis of Hybrid Macrocycles In Vitro and in Cells 171 7.5 Comparative Analysis of Technologies 175 7.6 Conclusions 178 References 178 8 Macrocycles for Protein–Protein Interactions 185Eilidh Leitch and Ali Tavassoli 8.1 Introduction 185 8.2 Library Approaches to Macrocyclic PPI Inhibitors 186 8.3 Structural Mimicry 192 8.4 Multi] Cycles for PPIs 197 8.5 The Future for Targeting PPIs with Macrocycles 197 References 200 Part III The Synthetic Toolbox for Macrocycles 205 9 Synthetic Strategies for Macrocyclic Peptides 207Éric Biron, Simon Vezina]Dawod and François Bédard 9.1 Introduction to Peptide Macrocyclization 207 9.2 One Size Does Not Fit All: Factors to Consider During Synthesis Design 209 9.3 Peptide Macrocyclization in Solution 213 9.4 Peptide Macrocyclization on Solid Support 220 9.5 Peptide Macrocyclization by Disulfide Bond Formation 226 9.6 Conclusion 229 References 230 10 Ring]Closing Metathesis]Based Methods in Chemical Biology: Building a Natural Product Inspired Macrocyclic Toolbox to Tackle Protein–Protein Interactions 243Jagan Gaddam, Naveen Kumar Mallurwar, Saidulu Konda, Mahender Khatravath, Madhu Aeluri, Prasenjit Mitra and Prabhat Arya 10.1 Introduction 243 10.2 Protein– Protein Interactions: Challenges and Opportunities 243 10.3 Natural Products as Modulators of Protein–Protein Interactions 243 10.4 Introduction to Ring]Closing Metathesis 244 10.5 Selected Examples of Synthetic Macrocyclic Probes Using RCM]Based Approaches 246 10.6 Summary 259 References 259 11 The Synthesis of Peptide-Based Macrocycles by Huisgen Cycloaddition 265Ashok D. Pehere and Andrew D. Abell 11.1 Introduction 265 11.2 Dipolar Cycloaddition Reactions 266 11.3 Macrocyclic Peptidomimetics 267 11.4 Macrocyclic β]Strand Mimetics as Cysteine Protease Inhibitors 273 11.5 Conclusion 275 References 277 12 Palladium]Catalyzed Synthesis of Macrocycles 281Thomas O. Ronson, William P. Unsworth and Ian J. S. Fairlamb 12.1 Introduction 281 12.2 Stille Reaction 281 12.3 Suzuki– Miyaura Reaction 285 12.4 Heck Reaction 288 12.5 Sonogashira Reaction 290 12.6 Tsuji– Trost Reaction 293 12.7 Other Reactions 295 12.8 Conclusion 298 References 298 13 Alternative Strategies for the Construction of Macrocycles 307Jeffrey Santandrea, Anne]Catherine Bédard, Mylène de Léséleuc, Michaël Raymond and Shawn K. Collins 13.1 Introduction 307 13.2 Alternative Methods for Macrocyclization Involving Carbon–Carbon Bond Formation 307 13.3 Alternative Methods for Macrocyclization Involving Carbon–Carbon Bond Formation: Ring Expansion and Photochemical Methods 320 13.4 Alternative Methods for Macrocyclization Involving Carbon–Oxygen Bond Formation 322 13.5 Alternative Methods for Macrocyclization Involving Carbon–Nitrogen Bond Formation 327 13.6 Alternative Methods for Macrocyclization Involving Carbon–Sulfur Bond Formation 328 13.7 Conclusion and Summary 331 References 332 14 Macrocycles from Multicomponent Reactions 339Ludger A. Wessjohann, Ricardo A. W. Neves Filho, Alfredo R. Puentes and Micjel Chávez Morejón 14.1 Introduction 339 14.2 General Aspects of Multicomponent Reactions (MCRs) in Macrocycle Syntheses 344 14.3 Concluding Remarks and Future Perspectives 369 References 371 15 Synthetic Approaches Used in the Scale]Up of Macrocyclic Clinical Candidates 377Jongrock Kong 15.1 Introduction 377 15.2 Background 377 15.3 Literature Examples 378 15.4 Conclusions 406 References 406 Part IV Macrocycles in Drug Development: Case Studies 411 16 Overview of Macrocycles in Clinical Development and Clinically Used 413Silvia Stotani and Fabrizio Giordanetto 16.1 Introduction 413 16.2 Datasets Generation 413 16.3 Marketed Macrocyclic Drugs 414 16.4 Macrocycles in Clinical Studies 422 16.5 De Novo Designed Macrocycles 429 16.6 Overview and Conclusions 436 Appendix 16.A 437 16.A.1 Methods 437 References 490 17 The Discovery of Macrocyclic IAP Inhibitors for the Treatment of Cancer 501Nicholas K. Terrett 17.1 Introduction 501 17.2 DNA]Programmed Chemistry Macrocycle Libraries 502 17.3 A New Macrocycle Ring Structure 504 17.4 Design and Profiling of Bivalent Macrocycles 506 17.5 Improving the Profile of the Bivalent Macrocycles 510 17.6 Selection of the Optimal Bivalent Macrocyclic IAP Antagonist 512 17.7 Summary 515 Acknowledgments 515 References 516 18 Discovery and Pharmacokinetic–Pharmacodynamic Evaluation of an Orally Available Novel Macrocyclic Inhibitor of Anaplastic Lymphoma Kinase and c]Ros Oncogene 1 519Shinji Yamazaki, Justine L. Lam and Ted W. Johnson 18.1 Introduction 519 18.2 Discovery and Synthesis 520 18.3 Evaluation of Pharmacokinetic Properties Including CNS Penetration 531 18.4 Evaluation of Pharmacokinetic–Pharmacodynamic (PKPD) Profiles 536 18.5 Conclusion 540 References 540 19 Optimization of a Macrocyclic Ghrelin Receptor Agonist (Part II): Development of TZP]102 545Hamid R. Hoveyda, Graeme L. Fraser, Eric Marsault, René Gagnon and Mark L. Peterson 19.1 Introduction 545 19.2 Advanced AA3 and Tether SAR 548 19.3 Structural Studies 554 19.4 Conclusions 554 Acknowledgments 555 References 556 20 Solithromycin: Fourth]Generation Macrolide Antibiotic 559David Pereira, Sara Wu, Shingai Majuru, Stephen E. Schneider and Lovy Pradeep 20.1 Introduction 559 20.2 Structure–Activity Relationship (SAR) of Ketolides and Selection of Solithromycin 559 20.3 Mechanism of Action 564 20.4 Overcoming the Ketek Effect 568 20.5 Manufacture of Solithromycin 569 20.6 Polymorphism 569 20.7 Pharmaceutical Development 569 20.8 Clinical Data 574 20.9 Summary 574 References 574 Index 579

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Book SynopsisDelves into the core and functional areas in the upstream oil and gas industry covering a wide range of operations and processes Oil and gas exploration and production (E&P) activities are costly, risky and technology-intensive.Table of ContentsPreface xv About the Author xvii Acknowledgments xviii 1 Optimization and Business Improvement Studies in Upstream Oil and Gas Industry: An Overview 1 1.1 Introduction, 1 1.2 E&P Activities and Processes, 2 1.3 Need for Optimization in Upstream Industry, 3 1.4 Importance of Creativity and Data Usability for Business Performance Improvement, 4 1.5 Overview of the Book, 5 Review Exercises, 8 References, 8 Further Reading, 9 2 Optimizing Productivity of Drilling Operations 11 2.1 Introduction, 11 2.2 A Brief Note on Drilling Operation and Cost, 12 2.3 Objectives, 15 2.4 Key Observations and Findings, 16 2.5 Human Factors, 21 2.6 Organizational Factors, 25 2.7 Technical Factors, 28 2.8 Benefits and Savings Potential, 32 2.9 Limitations of the Study and Scope for Further Work, 33 2.10 Conclusion, 33 Review Exercises, 35 References and Useful Links, 35 Further Reading, 36 3 A Diagnostic Approach to Optimize Controllable Rig Time Loss 37 3.1 Introduction, 37 3.2 Rig Time Loss and Nonproductive Drilling Time, 38 3.3 Objectives, 39 3.4 Observations, 39 3.5 Waiting on Materials, 42 3.6 Waiting on Decisions, 45 3.7 Waiting on Logging, 46 3.8 Equipment Repair Downtime, 49 3.9 Other Shutdown, 53 3.10 Waiting on Weather, 55 3.11 Conclusion and Scope for Improvement, 57 Review Exercises, 59 References, 59 Further Reading, 59 4 Optimizing G&G Strategies for Deepwater Oil and Gas Exploration 61 4.1 Introduction, 61 4.2 Objectives, 62 4.3 Methodology, 63 4.4 Optimization of G&G Evaluation Time in Deepwater Wells, 65 4.5 Economics of Acquiring LWD for Own Deepwater Rig, 70 4.6 Improve Accuracy of Geological Predictions, 73 4.7 Effect on Downhole Complications due to Variation in formation Pressure, 75 4.8 Slippage in Well Completion Time of Deepwater Wells, 78 4.9 Influence of People’s Factors on the Success of Deepwater Exploration, 80 4.10 Benefits, 81 4.11 Limitations of the Study and Scope for Improvement, 81 4.12 Conclusion, 82 Review Exercises, 83 Further Reading, 84 5 Optimization of Offshore Supply Vessel Fleet Size Using Queuing Theory 85 5.1 Introduction and Background of the Problem, 85 5.2 Objectives, 86 5.3 Waiting Line Model: A Brief Note, 87 5.4 Formulation of the Model, 91 5.5 Results, 93 5.6 Limitations of the Model and Scope for Further Work, 96 5.7 Conclusion, 98 Review Exercises, 99 Appendices, 100 References, 101 Further Reading, 101 6 Standardizing Consumption of HSD, Cement, and Chemicals in Oil/Gas Wells and Rigs 103 6.1 Introduction, 103 6.2 Objectives, 104 6.3 Methodology, 104 6.4 Standardization of HSD Consumption, 105 6.5 Standardization of Oil Well Cement Consumption, 117 6.6 Standardization of Chemical Consumption, 124 6.7 Benefits and Scope for Improvement, 131 6.8 Conclusions, 132 Review Exercises, 134 Appendix, 135 Reference, 135 Further Reading, 135 7 Optimizing Rig Move Time and Activity Schedule Using Critical Path Analysis 137 7.2 Objectives, 139 7.3 A Brief Note on Network Analysis Using PERT/CPM, 139 7.4 Development of Network Analysis Model, 141 7.5 Results and Discussions, 145 7.6 Probability of Completion of Project on Time, 146 7.7 Crashing of Activity and Project Completion Time, 148 7.8 Suggestions, 150 7.9 Limitations of the Study and Scope for Further Work, 151 7.10 Conclusions, 153 Review Exercises, 154 Appendices, 155 References and Useful Links, 165 Further Reading, 165 8 Developing Uniform Standards for Emergency Alarm System and Indicators for Offshore Oil and Gas Installations 167 8.1 Introduction, 167 8.2 Objectives, 168 8.3 Methodology, 169 8.4 Observations, 169 8.5 Deep Dive and Findings, 170 8.6 Recommendations, 173 8.7 Conclusions, 174 Review Exercises, 175 Appendices, 176 References and Useful Links, 180 9 Optimizing Supply Chain Management System of an E&P Company 181 9.1 Introduction, 181 9.2 The Evolution of SCM, 182 9.3 Objectives, 185 9.4 SCM System, 186 9.5 Procurement Group, 188 9.6 Materials Management Group, 200 9.7 SCM Support Group, 206 9.8 Benefits, 209 9.9 The Scope for Further Work, 210 9.10 Conclusions, 211 Review Exercises, 213 References and Useful Links, 213 Further Reading, 214 10 Manpower Optimization and Strategic Workforce Planning 215 10.1 Introduction, 215 10.2 Objectives, 216 10.3 Manpower Planning and Optimization Process, 217 10.4 Methods of Manpower Demand Forecasting, 218 10.5 Other Key Issues in Manpower Planning, 221 10.6 Introduction of Multiskilling and Multidisciplinary Approach, 222 10.7 Rationalization of Disciplines, Trades, and Categories, 225 10.8 A Case Study on Manpower Optimization, 229 10.9 Conclusion, 244 Review Exercises, 246 Appendices, 247 Further Reading, 262 11 Improving Organizational Efficiency through Business Process Simplification 263 11.1 Introduction, 263 11.2 Objectives, 264 11.3 Differences between Business Process Simplification and Business Process Redesign/Reengineering, 265 11.4 Identify Opportunities for Business Process Simplification, 267 11.5 Business Process Simplification: Some Real]Life Examples, 267 11.6 Suggestions for Improvement, 281 11.7 Scope for Further Work, 282 11.8 Conclusion, 283 Review Exercises, 283 References, 284 Further Reading, 284 12 Optimization of Base Oil Price Using Linear Programming 287 12.1 Introduction, 287 12.2 Objectives, 291 12.3 A Brief Note on LP, 292 12.4 Formulation of the Model, 294 12.5 Model Calibration and Execution, 301 12.6 Results, 302 12.7 Limitations of the Model and Scope for Further Work, 308 12.8 Conclusions, 308 Review Exercises, 309 Appendices, 310 References and Useful Links, 313 Index 315

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Book SynopsisStill the most up-to-date, comprehensive, and authoritative book on food diagnostics available Featuring seven entirely new chapters, the second edition of this critically acclaimed guide has been extensively revised and updated. Once again delivering food professionals the latest advances in food diagnostics and analysis, the book approaches the topic in several different ways: reviewing novel technologies to evaluate fresh products; describing and analysing in depth specific modern diagnostics; providing analyses of data processing; and discussing global marketing, with insights into future trends. Written by an international team of experts, this volume not only covers most conventional lab-based analytical methods, but also focuses on leading-edge technologies which are being or are about to be introduced. Advances in Food Diagnostics, Second Edition: Covers ultrasound, RMN, chromatography, electronic noses, immunology, GMO detectiTable of ContentsList of Contributors xvii Preface xxiii 1 Assuring Safety and Quality along the Food Chain 1Gerhard Schiefer 1.1 Quality and safety: issues 1 1.2 Tracking and tracing through chains and networks 2 1.3 Food safety – the baseline 3 1.4 Food quality – delivery concepts 4 1.5 Quality programs – steps towards sector quality agreements 5 1.6 The information challenge 7 1.7 Conclusion 10 References 11 2 Methodologies for Improved Quality Control Assessment of Food Products 13Manuel A. Coimbra, Silvia M. Rocha, Catia Martins and Antonio S. Barros 2.1 Introduction 13 2.2 Use of FT-IR spectroscopy as a tool for the analysis of polysaccharide food additives 14 2.3 Use of outer product (OP) and orthogonal signal correction (OSC) PLS1 regressions in FT-IR spectroscopy for quantification purposes of complex food sample matrices 23 2.4 Screening and distinction of coffee brews based on headspace – solid phase microextraction combined with gas chromatography in tandem with principal component analysis (HS-SPME/GC-PCA) 33 2.5 Comprehensive two-dimensional gas chromatography (GC × GC) combined with time-of-flight mass spectrometry (ToFMS) as a powerful tool for food products analysis 38 2.6 Study of cork (from Quercus suber L.) – wine model interactions based on voltammetric multivariate analysis 44 2.7 Concluding remarks 52 References 52 3 Developments in Electronic Noses for Quality and Safety Control 63John Bosco Balaguru Rayappan, Arockia Jayalatha Kulandaisamy, Madeshwari Ezhilan, Parthasarathy Srinivasan and Ganesh Kumar Mani 3.1 Introduction 63 3.2 Overview of classical techniques for food quality testing 65 3.3 Electronic Nose 75 3.4 Instrumentation of eNose (Loutfi et al., 2015) 77 3.5 Recent developments in electronic nose applications for food quality 79 3.6 Conclusion 85 References 85 4 Proteomics and Peptidomics as Tools for Detection of Food Contamination by Bacteria 97Dina Rešetar, Tamara Martinović, Sandra Kraljević Pavelić, Uroš Andjelković and Djuro Josić 4.1 Introduction 97 4.2 Bacteria as food-borne pathogens 98 4.3 Gram-positive bacteria 101 4.4 Gram-negative bacteria 106 4.5 Bacterial toxins 110 4.6 Detection of bacterial contamination in food 114 4.7 Analysis of bacterial toxins 121 4.8 Conclusions 126 4.9 Acknowledgements 127 References 127 5 Metabolomics in Assessment of Nutritional Status 139Kati Hanhineva 5.1 Introduction 139 5.2 Usability of metabolomics in nutrition sciences 139 5.3 The metabolite complement in human studies 140 5.4 Metabolomics within the analysis of relationship between diet and health 141 5.5 Individual differences in metabolic and nutritional phenotype 142 5.6 Assessment of nutritional status, example studies 143 References 148 6 Rapid Microbiological Methods in Food Diagnostics 153Catherine M. Logue and Chantal W. Nde 6.1 Introduction 153 6.2 Quantitative vs qualitative 154 6.3 Culture dependent vs independent 154 6.4 Automation and multi-pathogen detection 155 6.5 Separation and concentration 156 6.6 Rapid methods that are currently in the market 157 6.7 Conclusion 173 References 173 7 Molecular Technologies for the Detection and Characterisation of Food-Borne Pathogens 187Geraldine Duffy 7.1 Introduction 187 7.2 Hybridisation-based methods 188 7.3 Nucleic acid amplification methods 190 7.4 Molecular characterisation methods 195 7.5 Conclusion 198 References 198 8 DNA-based Detection of GM Ingredients 205Patrick Guertler, Alexandra Hahn, Ulrich Busch and Karl-Heinz Engel 8.1 Introduction 205 8.2 Analysis of GMO 205 8.3 Quantification of GMOs 215 8.4 Validation 217 8.5 Challenges in GMO detection 218 8.6 Outlook 221 References 222 9 Enzyme-based Sensors 231Anastasios Economou, Stephanos K. Karapetis, Georgia-Paraskevi Nikoleli,Dimitrios P. Nikolelis, Spyridoula Bratakou and Theodoros H. Varzakas 9.1 Introduction to enzymatic biosensors 231 9.2 Types of transducers 235 9.3 Enzymatic biosensors and the food industry 238 9.4 Biosensors for the analysis of main food components 239 9.5 Biosensors for contaminants 244 9.6 Food freshness indicators, antinutrients and additives 246 9.7 Future perspectives 247 References 248 10 Immunology-based Biosensors 251Theodoros H. Varzakas, Georgia-Paraskevi Nikoleli and Dimitrios P. Nikolelis 10.1 Introduction 251 10.2 Antibodies and biosensors 251 10.3 Immunoassays for detection of microorganisms 255 10.4 Immunosensors and cancer biomarkers-immunoarrays 259 References 261 11 Graphene and Carbon Nanotube-Based Biosensors for Food Analysis 269Stephanos K. Karapetis, Spyridoula M. Bratakou, Georgia-Paraskevi Nikoleli, Christina G. Siontorou, Dimitrios P. Nikolelis and Nikolaos Tzamtzis 11.1 Introduction 269 11.2 Biosensing devices based on graphene and CNTs and their applications in food analysis 270 11.3 Future trends and prospects 274 12 Nanoparticles-Based Sensors 279Luis G. Dias, Antonio M. Peres and Alfredo Teixeira 12.1 Introduction 279 12.2 Nanoparticles for sensor technology 280 12.3 Nanoparticles-based sensors: applications 286 12.4 Conclusions and future trends 298 References 299 13 New Technologies for Nanoparticles Detection in Foods 305G. Castillo, Z. Garaiova and T. Hianik 13.1 Introduction 305 13.2 Nanoparticle properties and applications in food industry 306 13.3 Toxicity of food-related nanoparticles 317 13.4 Methods of nanoparticle detection in food 321 13.5 Conclusion 330 13.6 Acknowledgments 330 References 330 14 Rapid Liquid Chromatographic Techniques for Detection of Key (Bio)chemical Markers 343M‐Concepcion Aristoy, Milagro Reig and Fidel Toldra 14.1 Introduction 343 14.2 The fundamentals of liquid chromatography 344 14.3 Advances in modern HPLC 346 14.4 Analysis of biochemical markers: applications for nutritional quality 347 14.5 Analysis of biochemical markers: applications for food quality 354 14.6 Analysis of biochemical markers: applications for the detection of food adulterations 356 14.7 Analysis of biochemical markers: applications for food safety 357 References 362 15 Olfactometry Detection of Aroma Compounds 379Monica Flores and Sara Corral 15.1 Introduction 379 15.2 Extraction of volatile compounds from foods for GC-olfactometry analysis (GC-O) 380 15.3 Olfactometry techniques 382 15.4 Applications of GC-O in food industry 389 15.5 Conclusions 395 15.6 Acknowledgements 396 References 396 16 Data Handling 401Riccardo Leardi 16.1 Introduction 401 16.2 Data collection 402 16.3 Data display 403 16.4 Process monitoring and quality control 417 16.5 Three-way PCA 417 16.6 Classification 420 16.7 Modelling 423 16.8 Calibration 424 16.9 Variable selection 426 16.10 Conclusion: future trends and the advantages and disadvantages of chemometrics 428 References 429 Suggested Books 430 17 Automated Sampling Procedures 431Semih Otles and Canan Kartal 17.1 Introduction 431 17.2 Extraction techniques for sample preparation 432 References 453 18 The Market for Diagnostic Devices in the Food Industry 465Mark Buecking, Hans Hoogland and Huub Lelieveld 18.1 Introduction 465 18.2 Food diagnostics 461 18.3 Product composition 466 18.4 Product structure 471 18.5 Influence of processing on product composition 472 18.6 Processing parameters 473 18.7 Packaging parameters 476 18.8 Conclusion 477 References 478 Index 479

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Book Synopsis

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Book Synopsis

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Book SynopsisA review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as thTable of ContentsList of Contributors xi Preface xiii 1 Probing Actinide Bonds in the Gas Phase: Theory and Spectroscopy 1Michael C. Heaven and Kirk A. Peterson 1.1 Introduction 1 1.2 Techniques for Obtaining Actinide]Containing Molecules in the Gas Phase 2 1.3 Techniques for Spectroscopic Characterization of Gas]Phase Actinide Compounds 5 1.3.1 Conventional Absorption and Emission Spectroscopy 5 1.3.2 Photoelectron Spectroscopy 6 1.3.3 Velocity Modulation and Frequency Comb Spectroscopy 6 1.3.4 LIF Spectroscopy 7 1.3.5 Two]Photon Excitation Techniques 12 1.3.6 Anion Photodetachment Spectroscopy 15 1.3.7 Action Spectroscopy 17 1.3.8 Bond Energies and Reactivities from Mass Spectrometry 20 1.4 Considerations for Characterizing Actinide]Containing Molecules in the Gas Phase by Ab Initio Methods 23 1.4.1 Electron Correlation Methods 24 1.4.2 Relativistic Effects 27 1.4.3 Basis Sets 29 1.5 Computational Strategies for Accurate Thermodynamics of Gas]Phase Actinide Molecules 30 1.6 Ab Initio Molecular Spectroscopy of Gas]Phase Actinide Compounds 34 1.6.1 Pure Rotational and Ro]Vibrational Spectroscopy 34 1.6.2 Electronic Spectroscopy 37 1.7 Summary and Outlook 38 Acknowledgments 39 References 39 2 Speciation of Actinide Complexes, Clusters, and Nanostructures in Solution 53Rami J. Batrice, Jennifer N. Wacker, and Karah E. Knope 2.1 Introduction 53 2.2 Potentiometry 54 2.2.1 Potentiometric Titrations to Reveal Speciation 54 2.2.2 Overview of Potentiometry in Aqueous Actinide Chemistry 59 2.3 Optical Spectroscopy 60 2.3.1 UV]vis]NIR Spectroscopy in Actinide Speciation 60 2.3.2 Fluorescence Spectroscopy 63 2.3.3 Overview of Optical Spectroscopy in Aqueous Actinide Speciation 68 2.4 NMR Spectroscopy 69 2.4.1 Probing Chemical Equilibria by NMR 69 2.4.2 Monitoring Product Formation/Evolution by NMR Spectroscopy 74 2.4.3 Monitoring Actinide Self]Assembly by NMR Spectroscopy 75 2.4.4 Following Cluster Stability in Solution by NMR Spectroscopy 76 2.4.5 Overview of NMR Spectroscopy in Aqueous Actinide Chemistry 82 2.5 Raman Spectroscopy 82 2.5.1 Cluster Formation and Assembly 83 2.5.2 Spectral Deconvolution of Raman Data to Yield Speciation 85 2.5.3 Identifying the Nature of Cation–Cation Interactions in Solution 86 2.5.4 In the Absence of an “yl”: Pa(V) Speciation in HF Solutions 89 2.5.5 Computational Assignment of Vibrational Spectra 92 2.5.6 Overview of Raman Spectroscopy 92 2.6 X] ray Absorption Spectroscopy 93 2.6.1 EXAFS 94 2.6.2 Actinide Solution Speciation by EXAFS 95 2.6.3 EXAFS Structural Comparison of Complexes with Varying Oxidation States and Geometries 99 2.6.4 Overview of EXAFS 101 2.7 Small] Angle X]ray Scattering (SAXS) 102 2.7.1 Structure Elucidation by SAXS 102 2.7.2 SAXS Analysis of Cluster Evolution 104 2.7.3 Understanding Self]Assembly Processes by SAXS 107 2.7.4 Overview of SAXS 110 2.8 High] Energy X]ray Scattering (HEXS) 110 2.8.1 Determining Coordination Number and Environment about a Metal Center 111 2.8.2 Deducing Metal–Ligand Coordination Modes 113 2.8.3 Following Oligomer Formation and Stability 116 2.8.4 Overview of HEXS 117 References 118 3 Complex Inorganic Actinide Materials 128Matthew L. Marsh and Thomas E. Albrecht]Schmitt 3.1 Introduction 128 3.2 Fluorides 129 3.2.1 Trivalent and Tetravalent Fluorides 129 3.2.2 Pentavalent and Hexavalent Fluorides 131 3.2.3 Fluoride Architectures 132 3.3 Borates 137 3.3.1 Functionalized Borates 138 3.3.2 Transuranic Borates 141 3.4 Sulfates 154 3.4.1 Thorium and Uranium 154 3.4.2 Transuranic Frameworks 162 3.5 Phosphates 167 3.6 Conclusion 176 References 176 4 Organometallic Actinide Complexes with Novel Oxidation States and Ligand Types 181Trevor W. Hayton and Nikolas Kaltsoyannis 4.1 Introduction 181 4.2 Overview of Actinide Organometallic Chemistry 181 4.2.1 Overview of Thorium Organometallics 183 4.2.2 Overview of Uranium Organometallics 184 4.2.3 Overview of Transuranium Organometallics 184 4.3 Overview of Theoretical Methods 184 4.4 New Theoretical and Experimental Tools for Evaluating Covalency in the 5f Series 186 4.4.1 The Quantum Theory of Atoms]in]Molecules 186 4.4.2 Ligand K]edge X]ray Absorption Spectroscopy 187 4.4.3 Optical Spectroscopy 189 4.4.4 Nuclear Magnetic Resonance (NMR) Spectroscopy 191 4.4.5 Electrochemistry 192 4.5 Notable Discoveries in Actinide]Carbon Chemistry 194 4.5.1 An(II) Complexes 195 4.5.2 π]Acceptor Ligand Complexes 195 4.5.3 (Inverted) Arene Sandwich Complexes 198 4.5.4 Phosphorano]Stabilized Carbene Complexes 199 4.5.5 Homoleptic Alkyl and Aryl Complexes 201 4.6 Single and Multiple Bonding between Uranium and Group 15 Elements 202 4.7 Complexes with Group 16 Donor Ligands 206 4.7.1 Terminal Mono]oxo Complexes 206 4.7.2 Complexes with Heavy Chalcogen (S, Se, Te) Donors 207 4.8 Actinyl and Its Derivatives 210 4.8.1 Inverse Trans Influence (ITI) 211 4.8.2 Imido]Substituted Analogues of Uranyl 212 4.8.3 Progress Toward the Isolation of a cis]Uranyl Complex 216 4.9 Organoactinide Single]Molecule Magnets 217 4.10 Future Work 219 Acknowledgments 220 References 220 5 Coordination of Actinides and the Chemistry Behind Solvent Extraction 237Aurora E. Clark, Ping Yang, and Jenifer C. Shafer 5.1 Introduction 237 5.2 Overview of Separations Processes 238 5.2.1 Classic Processes – U/Pu Recovery 238 5.2.2 Advanced Separation Processes – Am/Cm Recovery 240 5.2.3 Aqueous]Based Complexants for Trivalent An/Ln Separation 240 5.2.4 Recent Trends in Aqueous]Based Trivalent An/Ln Separations 241 5.2.5 Separation of Hexavalent Actinides (SANHEX) Processes 241 5.3 Coordination and Speciation of Aqueous Actinides 243 5.3.1 Actinide Hydration 245 5.3.2 Cation–Cation Complexes in Separations Solution 247 5.3.3 Counterion Interactions with Aqueous Actinide Ions 248 5.3.4 Changes to Solvation and Speciation in Solvent Mixtures 249 5.4 Ligand Design 249 5.4.1 Solvating Extractants 250 5.4.2 Recent Trends in Solvating Extractants 251 5.4.3 Cation Exchange Reagents 253 5.4.4 Aqueous Complexants 254 5.4.5 Covalency and Ligand Design 255 5.4.6 Computational Screening of Separation Selectivity 257 5.5 Interfacial Chemistry of Solvent Extraction 258 5.5.1 Properties of the Interface and Its Characterization 259 5.5.2 Current Understanding of Interfacial Structure and Properties under Different Conditions 261 5.5.3 Synergism and Cooperative Phenomena at Interfaces 263 5.6 Concluding Remarks 266 Acronyms 267 Acknowledgments 269 References 269 6 Behaviour and Properties of Nuclear Fuels 283Rudy Konings and Marjorie Bertolus 6.1 Introduction 283 6.2 UO2 284 6.2.1 Crystal Structure 284 6.2.2 Electronic Structure 285 6.2.3 Defect Chemistry 287 6.2.4 Transport Properties 290 6.2.4.1 Oxygen Diffusion 290 6.2.4.2 Uranium Diffusion 292 6.2.5 Thermophysical Properties 293 6.2.5.1 Phonon Kinetics 293 6.2.5.2 Thermal Expansion 294 6.2.5.3 Heat Capacity 296 6.2.5.4 Thermal Conductivity 297 6.2.6 Melting and the Liquid 299 6.3 Mixed Oxides 300 6.4 Nuclear Fuel Behaviour during Irradiation 304 6.4.1 Radiation Effects from Fission Fragments 305 6.4.2 Radiation Effects from Alpha Decay 306 6.4.3 Fission Product Behaviour 307 6.4.3.1 Fission Product Dissolution in the UO2 Matrix 308 6.4.3.2 Fission Product Diffusion, Coalescence‚ and Precipitation 309 6.4.3.3 Fission Gas Resolution 314 6.4.4 Helium Behaviour 314 6.4.5 Grain Boundary Effects 317 6.5 Concluding Remarks 319 Acknowledgements 321 References 321 7 Ceramic Host Phases for Nuclear Waste Remediation 333Gregory R. Lumpkin 7.1 Introduction 333 7.2 Types of Ceramic Nuclear Waste Forms 334 7.3 Radiation Damage Effects 336 7.3.1 Actinide Doping Experiments 337 7.3.2 Ion Irradiation Experiments 340 7.3.3 Natural Analogues 345 7.3.4 Atomistic Modeling 352 7.4 Performance in Aqueous Systems 358 7.4.1 Laboratory Experiments 358 7.4.2 Natural Systems 363 7.5 Summary and Conclusions 365 Acknowledgments 367 References 368 8 Sources and Behaviour of Actinide Elements in the Environment 378M.A. Denecke, N. Bryan, S. Kalmykov, K. Morris, and F. Quinto 8.1 Introduction 378 8.2 Naturally Occurring Actinides 379 8.2.1 Commercial Uses of Naturally Occurring Actinides 381 8.2.2 Uranium Resources and Mining 381 8.2.3 Environmental Impacts of Uranium Mining and Milling 384 8.2.4 Thorium Resources and Potential Use as Fuel 387 8.3 Anthropogenic Actinides Release 387 8.3.1 Releases from Nuclear Reprocessing Facilities 388 8.3.2 Inventories of Releases from Accidents and Incidents 390 8.3.2.1 Source]Dependent Speciation and Behaviour of Released Actinides 393 8.3.3 Burden from Nuclear Testing 395 8.3.3.1 Nuclear Testing 395 8.3.3.2 Actinides Released in Nuclear Testing 396 8.3.3.3 Debris and Fallout of Actinides from Atmospheric Nuclear Testing 398 8.3.3.4 Inventories of Actinides from Atmospheric Nuclear Testing 400 8.3.3.5 Environmental Behaviour of Fallout Actinides 402 8.4 Radionuclide Biogeochemistry – Contaminated Land and Radioactive Waste Disposal 404 8.4.1 Bioreduction Processes 405 8.4.2 Uranium Biogeochemistry 405 8.4.3 Technetium Biogeochemistry 408 8.4.4 Neptunium Biogeochemistry 409 8.4.5 Plutonium Biogeochemistry 409 8.5 Transport and Surface Complexation Modelling 410 8.5.1 Key Processes in Actinide Transport 410 8.5.2 Interactions of Actinides with Inorganic Phases 410 8.5.2.1 Examples of Actinide Interfacial Redox Behaviour 412 8.5.3 Surface Complexation Modelling 414 8.5.4 Incorporation 417 8.5.5 Humic Substances 418 8.5.6 Colloids 419 8.5.6.1 Intrinsic Colloids 420 8.5.6.2 Pseudo]colloids 421 8.5.7 Damkohler Analysis of HS/Colloid]Mediated Transport 421 8.6 Conclusions and Outlook 423 List of Acronyms 425 References 426 9 Actinide Biological Inorganic Chemistry: The Overlap of 5f Orbitals with Biology 445Peter Agbo, Julian A. Rees, and Rebecca J. Abergel 9.1 Introduction 445 9.2 Interactions between Actinides and Living Systems 448 9.2.1 Uranium in a Geochemical Context 449 9.2.2 Uranium in Larger Mammalian Systems 452 9.2.3 Pentavalent Actinides Neptunium and Protactinium 452 9.2.4 Tetravalent Actinides Plutonium and Thorium 453 9.2.5 Trivalent Metals from Americium to Einsteinium 457 9.3 Molecular Interactions of Actinides with Biological Metal Transporters 458 9.3.1 Transferrin]Mediated Metal Uptake Pathways 458 9.3.2 Ferric Ion Binding Proteins 460 9.3.3 Divalent Metal Ion Transport Pathways 462 9.3.4 Skeleton Deposition: The Role of the Bone Matrix 463 9.3.5 Small]Molecule Metallophores 464 9.3.6 Siderophore Analogues for Chelation Therapy 467 9.4 Actinide Coordination for Radiopharmaceutical Applications 470 9.4.1 Common and Most Promising New Bifunctional Chelators for 225Ac and 227Th 472 9.4.2 Maximizing Radiometal Delivery and Minimizing Damage Through Chemistry 474 9.5 Approaching Actinide Biochemistry from a Theoretical Perspective 475 References 477 Index 490

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Book SynopsisOil and gas still power the bulk of our world, from automobiles and the power plants that supply electricity to our homes and businesses, to jet fuel, plastics, and many other products that enrich our lives. With the relatively recent development of hydraulic fracturing (fracking), multilateral, directional, and underbalanced drilling, and enhanced oil recovery, oil and gas production is more important and efficient than ever before. Along with these advancements, as with any new engineering process or technology, come challenges, many of them environmental. More than just a text that outlines the environmental challenges of oil and gas production that have always been there, such as gas migration and corrosion, this groundbreaking new volume takes on the most up-to-date processes and technologies involved in this field. Filled with dozens of case studies and examples, the authors, two of the most well-known and respected petroleum engineers in the world, have outlined all of the maTable of ContentsAcknowledgments xvii 1 Environmental Concerns 1 1.1 Introduction 1 1.2 Evaluation Approach 3 1.3 Gas Migration 3 1.4 Underground Gas Storage Facilities 7 1.5 Subsidence 9 1.6 Emissions of Carbon Dioxide and Methane 10 1.7 Hydraulic Fracturing 11 1.8 Oil Shale 13 1.9 Corrosion 14 1.10 Scaling 14 1.11 Conclusion 15 References and Bibliography 15 2 Migration of Hydrocarbon Gases 17 2.1 Introduction 17 2.2 Geochemical Exploration for Petroleum 20 2.3 Primary and Secondary Migration of Hydrocarbons 20 2.4 Origin of Migrating Hydrocarbon Gases 23 2.5 Driving Force of Gas Movement 34 2.6 Types of Gas Migration 49 2.7 Paths of Gas Migration Associated with Oilwells 61 2.8 Wells Leaking Due to Cementing Failure 69 2.9 Environmental Hazards of Gas Migration 74 2.10 Migration of Gas from Petroleum Wellbores 78 2.11 Case Histories of Gas Migration Problems 79 2.12 Conclusions 97 References and Bibliography 98 3 Subsidence as a Result of Gas/Oil/Water Production 105 3.1 Introduction 105 3.2 Theoretical Compaction Models 108 3.3 Theoretical Modeling of Compaction 111 3.4 Subsidence Over Oilfields 119 3.5 Case Studies of Subsidence over Hydrocarbon Reservoirs 130 3.6 Concluding Remarks 178 References and Bibliography 179 4 Effect of Emission of CO2 and CH4 into the Atmosphere 187 4.1 Introduction 187 4.2 Historic Geologic Evidence 189 4.3 Adiabatic Theory 197 References 207 5 Fracking 211 5.1 Introduction 211 5.2 Studies Supporting Hydraulic Fracturing 211 5.3 Studies Opposing Hydraulic Fracturing 212 5.4 The Fracking Debate 213 5.5 Production 214 5.6 Fractures: Their Orientation and Length 217 5.7 Casing and Cementing 218 5.8 Blowouts 219 5.9 Horizontal Drilling 220 5.10 Fracturing and the Groundwater Contamination 220 5.11 Pre-Drill Assessment 220 5.12 Basis of Design 222 5.13 Well Construction 222 5.14 Summary 227 5.15 Failure and Contamination Reduction 227 5.16 Frack Fluids 230 5.17 Common Fracturing Additives 231 5.18 Typical Percentages of Commonly Used Additives 232 5.19 Chemicals Used in Fracking 233 5.20 Proppants 235 5.21 Slickwater 238 5.22 Direction of Flow of Frack Fluids 239 5.23 Subsurface Contamination of Groundwater 239 5.24 Spills 242 5.25 Other Surface Impacts 243 5.26 Land Use Permits 243 5.27 Water Usage and Management 244 5.28 Earthquakes 246 5.29 Induced Seismic Event 246xiv Contents 5.30 Wastewater Disposal Wells 247 5.31 Site Remediation 247 5.32 Examples of Legislation and Regulations 248 5.33 Frack Fluid Makeup Reporting 249 5.34 Atmospheric Emissions 250 5.35 Air Emissions Controls 252 5.36 Silica Dust 254 5.37 The Clean Air Act 255 5.38 Regulated Pollutants 255 5.39 Attainment versus Non-attainment 257 5.40 Types of Federal Regulations 257 5.41 MACT/NESHAP 257 5.42 NSPS Regulations: 40 CFR Part 60 258 5.43 Construction and Operating New Source Review Permits 260 5.44 Title V Permits 260 5.45 Chemicals and Products on Locations 260 5.46 Material Safety Data Sheets (MSDS) 263 5.47 Contents of an MSDS 263 5.48 Conclusion 264 State Agency Web Addresses 264 References 265 Bibliography 266 6 Corrosion 269 6.1 Introduction 269 6.2 Definitions 270 6.3 Electrochemical Corrosion 273 6.4 Galvanic Series 280 6.5 Types of Corrosion 289 6.6 Classes of Corrosion 293 6.7 Stress-Induced Corrosion 295 6.8 Microbial Corrosion 298 6.9 Corrosion Related to Oilfield Production 307 6.10 Economics and Preventitive Methods 321 6.11 Corrosion Rate Measurement Units 322 References and Bibliography 322 7 Scaling 329 7.1 Introduction 329 7.2 Sources of Scale 330 7.3 Formation of Scale 332 7.4 Hardness and Alkalinity 334 7.5 Common Oilfield Scale Scenarios 334 7.6 Prediction of Scale Formation 339 7.7 Solubility of Calcite, Dolomite, Magnesite and Their Mixtures 345 7.8 Scale Removal 345 7.9 Scale Inhibition 347 7.10 Conclusions 348 References and Bibliography 348 Appendix A 351 About the Authors 377 Author Index 379 Subject Index 387

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Book SynopsisOrganic Reaction Mechanisms 2015, the 51st annual volume in this highly successful and unique series, surveys research on organic reaction mechanisms described in the available literature dated 2015.Table of Contents1. Reactions of Aldehydes and Ketones and Their Derivatives by B. A. Murray 1 2. Reactions of Carboxylic, Phosphoric, and Sulfonic Acids and their Derivatives by C. T. Bedford 73 3. Oxidation and Reduction by R. N. Mehrotra 107 4. Carbenes and Nitrenes by E. Gras and S. Chassaing 219 5. Aromatic Substitution by M. R. Crampton 251 6. Carbocations by D. A. Klumpp 335 7. Nucleophilic Aliphatic Substitution by K. C. Westaway 365 8. Carbanions and Electrophilic Aliphatic Substitution by M. L. Birsa 403 9. Elimination Reactions by M. L. Birsa 419 10. Addition Reactions: Polar Additions by A. C. Knipe 429 11. Addition Reactions: Cycloaddition by N. Dennis 517 12. Molecular Rearrangement by J. M. Coxon 567 Author Index 635 Subject Index 679

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Book Synopsis

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Book SynopsisAn introduction to the microbiology of bioaerosols and their impact on the world in which we live The microbiology of aerosols is an emerging field of research that lies at the interface of a variety of scientific and health-related disciplines. This eye-opening book synthesizes the current knowledge about microorganismsbacteria, archaea, fungi, virusesthat are aloft in the atmosphere. The book is written collaboratively by an interdisciplinary and international panel of experts and carefully edited to provide a high-level overview of the emerging field of aerobiology. Four sections within Microbiology of Aerosols present the classical and online methods used for sampling and characterizing airborne microorganisms, their emission sources and short- to long-distance dispersal, their influence on atmospheric processes and clouds, and their consequences for human health and agro-ecosystems. Practical considerations are also discussed, including sampling techniques, an overview of the qTable of ContentsList of Contributors xi Preface xv Hunting fog xvii It all happens up there … xix Cela se passe là-haut … xxi Part I Bioaerosols, Sampling, and Characterization 1 1.1 Main Biological Aerosols, Specificities, Abundance, and Diversity 3P. Amato, E. Brisebois, M. Draghi, C. Duchaine, J. Fröhlich-Nowoisky, J.A. Huffman, G. Mainelis, E. Robine and M. Thibaudon 1.1.1 Introduction 3 1.1.2 Pollen 4 1.1.3 Fungi 5 1.1.4 Bacteria 7 1.1.5 Archaea 9 1.1.6 Viruses 10 References 11 1.2 Sampling Techniques 23P. Amato, E. Brisebois, M. Draghi, C. Duchaine, J. Fröhlich-Nowoisky, J.A. Huffman, G. Mainelis, E. Robine and M. Thibaudon 1.2.1 Introduction 23 1.2.2 Passive and surface sampling 24 1.2.3 Filtration 25 1.2.4 Inertia-based samplers: sedimentation samplers, impactors, cyclones 28 1.2.4.1 Sedimentation samplers 28 1.2.4.2 Impactors 28 1.2.4.3 Centrifugal impactors 33 1.2.5 Impingement 34 1.2.6 Electrostatic sampling 36 1.2.6.1 Electrostatic samplers for improved detection sensitivity 37 1.2.6.2 Personal or portable samplers 38 1.2.6.3 Utilization of native microorganism charges 39 1.2.6.4 Concerns regarding electrostatic collectors 39 References 40 1.3 Quantification and Characterization of Bioaerosols (offline techniques) 49J. Fröhlich-Nowoisky, P. Amato, P. Renard, E. Brisebois and C. Duchaine 1.3.1 Cultures and metabolic/phenotypic characterization of microbial isolates 49 1.3.2 Microscopy and flow cytometry 53 1.3.2.1 Light microscopy 53 1.3.2.2 Epifluorescence microscopy 54 1.3.2.3 Electron microscopy 55 1.3.2.4 Flow cytometry 56 1.3.3 Nucleic acid-based methods 56 1.3.3.1 DNA extraction and amplification 56 1.3.3.2 Quantification 57 1.3.3.3 Analysis of the diversity 58 1.3.3.4 Sequencing 59 1.3.3.5 Microarrays 60 1.3.4 Chemical and biological tracers 60 1.3.4.1 Biomarkers 61 1.3.4.2 Ice nucleation activity 62 1.3.4.3 Mass spectrometry 63 1.3.4.4 Spectroscopy 64 1.3.4.5 Immunoassay method 65 1.3.5 Biological activity-based methods 65 1.3.5.1 Supplementation with nutrients 65 1.3.5.2 Supplementation with radiolabeled precursors of anabolism 65 1.3.5.3 Enzymatic activity 66 1.3.5.4 Adenosine 5′-triphosphate 66 1.3.5.5 Virus infectivity 67 References 67 1.4 Online Techniques for Quantification and Characterization of Biological Aerosols 83J.A. Huffman and J. Santarpia 1.4.1 Introduction 83 1.4.2 Single-particle fluorescence spectroscopy 84 1.4.2.1 Single-particle fluorescence spectrometer 86 1.4.2.2 Two-wavelength single-particle fluorescence analyzer 87 1.4.2.3 Fluorescence aerodynamic particle sizer (FLAPS)/ultraviolet aerodynamic particle sizer (UV-APS) 88 1.4.2.4 Wideband integrated bioaerosol sensor (WIBS+) and spectral intensity bioaerosol sensor (SIBS) 90 1.4.2.5 Other 93 1.4.2.6 Data analysis strategies 94 1.4.3 Bioaerosol mass spectrometry 94 1.4.3.1 Bioaerosol mass spectrometry (BAMS) 96 1.4.3.2 Aerosol time-of-flight mass spectrometer (ATOFMS) 96 1.4.3.3 Aerosol mass spectrometer (AMS) 97 1.4.3.4 Other 97 1.4.4 Other real-time bioaerosol detection techniques 97 1.4.4.1 Light detection and ranging (LIDAR) 97 1.4.4.2 Resource Effective Bioidentification System (REBS) 97 1.4.4.3 Molecular tracer techniques 98 1.4.4.4 PBAP detection via elemental analysis 98 1.4.4.5 Automated pollen counting 98 Acknowledgments 99 References 99 Part II Sources and Transport of Microbial Aerosols 115 2.1 Bioaerosol Sources 117N. Wéry, A. Galès and Y. Brunet 2.1.1 Introduction 117 2.1.2 Emission mechanisms 119 2.1.2.1 Passive and active release 119 2.1.2.2 Erosion, abrasive dislodgment, and abrasive damage 120 2.1.2.3 Bubble bursting 121 2.1.2.4 Emissions from man-made systems 121 2.1.2.5 Differences in concentration factors between microorganisms: selection during aerosolization 122 2.1.3 Measuring emission fluxes 123 2.1.3.1 Introduction 123 2.1.3.2 Chamber measurements 123 2.1.3.3 Flux–gradient relationships 124 2.1.3.4 A novel method for measuring vertical atmospheric fluxes? 125 2.1.3.5 Downwind dispersion modelling 125 2.1.3.6 Conclusion 126 2.1.4 Impact of aerosol sources on the concentration and diversity of airborne microbial communities in the near-surface atmosphere 126 2.1.4.1 Effect of source type on microbial loads 126 2.1.4.2 Effect of source type on microbial diversity 127 2.1.4.3 Impact of meteorological factors on source contribution 128 2.1.5 Identifying predictors of bioaerosol emission and airborne community composition 129 2.1.5.1 Predictors of airborne community composition 129 2.1.5.2 Indicators for monitoring bioaerosol emission 129 2.1.6 Conclusion 130 References 131 2.2 Short-Scale Transport of Bioaerosols 137Y. Brunet, N. Wéry and A. Galès 2.2.1 Introduction 137 2.2.2 Particle dynamics and deposition processes 138 2.2.3 Transport processes and dispersal scales 140 2.2.4 Survival of microorganisms during transport 142 2.2.5 Modeling tools for the transport of microbial aerosols 143 2.2.5.1 Gaussian approaches 143 2.2.5.2 Modeling dispersal in plant canopies 144 2.2.5.3 Toward larger scales 145 2.2.5.4 Modeling the survival of airborne microorganisms 146 2.2.6 Dispersal patterns 147 2.2.6.1 Release conditions 147 2.2.6.2 Concentration variations downwind from sources 147 2.2.6.3 Landscape-scale patterns 148 2.2.7 Conclusion 149 References 149 2.3 Global-Scale Atmospheric Dispersion of Microorganisms 155D.W. Griffin, C. Gonzalez-Martin, C. Hoose and D.J. Smith 2.3.1 Historical context 155 2.3.2 Mechanisms of dispersion 156 2.3.2.1 Natural sources 156 2.3.2.2 Anthropogenic sources 159 2.3.3 Microorganisms associated with long-range dispersion 161 2.3.3.1 Ubiquity 161 2.3.3.3 Long-range transport studies by method type 165 2.3.4 Residence time, transport history, and emission models 167 2.3.4.1 General principles 167 2.3.4.2 Global and regional models including biological aerosols 168 2.3.4.3 Determining transport history with proxy aerosols 172 2.3.5 Implications for planetary exploration 174 2.3.5.1 Aerobiology informs astrobiology 174 Acknowledgments 178 References 178 Part III Impacts of Microbial Aerosols on Atmospheric Processes 195 3.1 Impacts of Bioaerosols on Atmospheric Ice Nucleation Processes 197T.C.J. Hill, P.J. DeMott, F. Conen and O. Möhler 3.1.1 Introduction 197 3.1.2 Measurements of ice-nucleating particles 199 3.1.2.1 Online and offline measurements of single ice-nucleating particles using diffusion chambers 199 3.1.2.2 Offline ice-nucleating particle measurements using bulk aerosol and precipitation samples 200 3.1.2.3 Cloud simulation laboratories 201 3.1.2.4 Contact freezing measurements 202 3.1.2.5 Compositional analyses of ice-nucleating particles 203 3.1.3 Findings from laboratory experiments, field collections, and field studies 203 3.1.4 Atmospheric implications 207 3.1.4.1 Ecological advantages of ice nucleation and the bioprecipitation hypothesis 207 3.1.4.2 Correlation with precipitation cycles (stimulation of ice-nucleating particle release by rainfall?) 208 3.1.4.3 A special role for bioaerosols in secondary ice generation and precipitation formation? 209 3.1.5 Conclusion and future needs 210 References 210 3.2 Impacts on Cloud Chemistry 221A.-M. Delort, L. Deguillaume, P. Renard, V. Vinatier, I. Canet, M. Vaïtilingom and N. Chaumerliac 3.2.1 Introduction 221 3.2.2 Chemical composition of clouds 222 3.2.3 Clouds as oxidative reactors 225 3.2.4 Clouds as spaces of biodegradation 227 3.2.4.1 Biotransformation of carboxylic acids, methanol, and formaldehyde 228 3.2.4.2 Comparison between biodegradation and radical chemistry 230 3.2.5 Interactions with cloud oxidants 232 3.2.5.1 Interactions with reactive oxidant species 232 3.2.5.2 Interactions with iron 233 3.2.6 Clouds as spaces of organic compound functionalization 235 3.2.6.1 Formation of high molecular weight compounds via chemical reactions 235 3.2.6.2 Formation of high molecular weight compounds via microbial activity 236 3.2.7 Conclusion 238 References 239 Part IV Impacts of Bioaerosols on Human Health and the Environment 249 4.1 Health Impacts of Bioaerosol Exposure 251P. Blais Lecours, C. Duchaine, M. Thibaudon and D. Marsolais 4.1.1 Introduction 251 4.1.2 Hazardous potential of bioaerosols 251 4.1.2.1 Factors affecting the hazardous potential of bioaerosols 251 4.1.2.2 Epidemiological data in documented environments 252 4.1.3 Infectious diseases associated with bioaerosols 253 4.1.3.1 Identification of agents with infectious potential in bioaerosols 253 4.1.3.2 Determinants of maintenance of infectious potential in bioaerosols 254 4.1.4 Toxic and hypersensitivity disease-associated bioaerosols 254 4.1.4.1 Balance of biological mechanisms determining toxic reactions and hypersensitivity 254 4.1.4.2 Airborne agents responsible for immunogenic responses 254 4.1.4.3 Pollen grain and fungal spore surveillance 255 4.1.4.4 Diseases associated with non-infectious culturable and non-culturable fractions 256 4.1.5 Biological agents used for bioterrorism 258 4.1.5.1 Bioterrorism 258 4.1.5.2 Classification of bioterrorism agents 259 4.1.5.3 Point detection of biological agents and exposure limit values of bioaerosols 263 4.1.6 Conclusion 263 References 263 4.2 Impacts of Microbial Aerosols on Natural and Agro-ecosystems: Immigration, Invasions, and their Consequences 269C.E. Morris and D.C. Sands 4.2.1 Introduction 269 4.2.2 Colonization of virgin and extreme habitats 270 4.2.2.1 The emergence of terrestrial eukaryotes 270 4.2.2.2 Modern rebirth of pristine land: colonization in the wake of volcanic eruptions 270 4.2.2.3 The conquest of rocks: weathering and the liberation of mineral nutrients 272 4.2.2.4 Colonization of sculpted and painted rocks: deterioration of cultural heritage 273 4.2.2.5 High-altitude/latitude environments 273 4.2.3 Invasion of agriculture 274 4.2.4 Opportunities for research 276 References 277 Index 281

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Book SynopsisA comprehensive and authoritative compilation of up-to-date developments in stem cell research and its use in toxicology and medicine Presented by internationally recognized investigators in this exciting field of scientific researchProvides an insight into the current trends and future directions of research in this rapidly developing new fieldA valuable and excellent source of authoritative and up-to-date information for researchers, toxicologists, drug industry, risk assessors and regulators in academia, industry and governmentTable of ContentsList of Contributors xx Preface xxvi Acknowledgements xxvii PART I 1 1 Introduction 3 Saura C. Sahu References 4 2 Application of Stem Cells and iPS Cells in Toxicology 5 Maria Virginia Caballero, Ramon A. Espinoza‐Lewis, and Manila Candiracci 2.1 Introduction 5 2.2 Significance 6 2.3 Stem Cell (SC) Classification 7 2.4 Stem Cells and Pharmacotoxicological Screenings 8 2.5 Industrial Utilization Showcases Stem Cell Technology as a Research Tool 8 2.6 Multipotent Stem Cells (Adult Stem Cells) Characteristics and Current Uses 9 2.7 Mesenchymal Stem Cells (Adult Stem Cells) 10 2.8 Hematopoietic Stem Cells (Adult Stem Cells) 11 2.9 Cardiotoxicity 12 2.10 Hepatotoxicity 15 2.11 Epigenetic Profile 17 2.12 Use of SC and iPSC in Drug Safety 18 2.13 Conclusions and Future Applications 19 Acknowledgments 19 References 19 3 Stem Cells: A Potential Source for High Throughput Screening in Toxicology 26 Harish K Handral, Gopu Sriram, and Tong Cao 3.1 Introduction 26 3.2 Stem Cells 27 3.3 High Throughput Screening (HTS) 31 3.4 Need for a Stem Cell Approach in High Throughput Toxicity Studies 37 3.5 Role of Stem Cells in High Throughput Screening for Toxicity Prediction 38 3.6 Conclusion 40 Acknowledgement 41 Disclosure Statement 41 Author’s Contribution 41 References 41 4 Human Pluripotent Stem Cells for Toxicological Screening 50 Lili Du and Dunjin Chen 4.1 Introduction 50 4.2 The Biological Characteristics of hPSCs 51 4.3 Screening of Embryotoxic Effects using hPSCs 52 4.4 The Potential of hPSC‐Derived Neural Lineages in Neurotoxicology 55 4.5 The Potential of hPSC ‐Derived Cardiomyocytes in Cardiotoxicity 60 4.6 The Potential of hPSC‐Derived Hepatocytes in Hepatotoxicity 62 4.7 Future Challenges and Perspectives for Embryotoxicity and Developmental Toxicity Studies using hPSCs 65 Acknowledgments 66 References 67 5 Effects of Culture Conditions on Maturation of Stem Cell‐Derived Cardiomyocytes 71 Deborah K. Hansen, Amy L. Inselman, and Xi Yang 5.1 Introduction 71 5.2 Lengthening Culture Time 75 5.3 Substrate Stiffness 76 5.4 Structured Substrates 78 5.5 Conclusions 82 Disclaimer 82 References 83 6 Human Stem Cell‐Derived Cardiomyocyte In Vitro Models for Cardiotoxicity Screening 85 Tracy Walker, Kate Harris, Evie Maifoshie, and Khuram Chaudhary 6.1 Introduction 85 6.2 Overview of hPSC‐Derived Cardiomyocytes 88 6.3 Human PSC‐CM Models for Cardiotoxicity Investigations 90 6.4 Conclusions and Future Direction 112 References 112 7 Disease‐Specific Stem Cell Models for Toxicological Screenings and Drug Development 122 Matthias Jung, Juliane‐Susanne Jung, Jovita Schiller, and Insa S. Schroeder 7.1 Evidence for Stem Cell‐Based Drug Development and Toxicological Screenings in Psychiatric Diseases, Cardiovascular Diseases and Diabetes 122 7.2 Disease‐Specific Stem Cell Models for Drug Development in Psychiatric Disorders 127 7.3 Stem Cell Models for Cardiotoxicity and Cardiovascular Disorders 132 7.4 Stem Cell Models for Toxicological Screenings of EDCs 133 References 135 8 Three‐Dimensional Culture Systems and Humanized Liver Models Using Hepatic Stem Cells for Enhanced Toxicity Assessment 145 Ran‐Ran Zhang, Yun‐Wen Zheng, and Hideki Taniguchi 8.1 Introduction 145 8.2 Hepatic Cell Lines and Primary Human Hepatocytes 146 8.3 Embryonic Stem Cells and Induced Pluripotent Stem‐Cell Derived Hepatocytes 147 8.4 Ex Vivo: Three‐Dimensional and Multiple‐Cell Culture System 148 8.5 In Vivo: Humanized Liver Models 149 8.6 Summary 150 Acknowledgments 150 References 150 9 Utilization of In Vitro Neurotoxicity Models in Pre‐Clinical Toxicity Assessment 155 Karin Staflin, Dinah Misner, and Donna Dambach 9.1 Introduction 155 9.2 Current Models of Drug‐Related Clinical Neuropathies and Effects on Electrophysiological Function 159 9.3 Cell Types that Can Potentially Be Used for In Vitro Neurotoxicity Assessment in Drug Development 162 9.4 Utility of iPSC Derived Neurons in In Vitro Safety Assessment 167 9.5 Summary of Key Points for Consideration in Neurotoxicity Assay Development 170 9.6 Concluding Remarks 172 References 172 10 A Human Stem Cell Model for Creating Placental Syncytiotrophoblast, the Major Cellular Barrier that Limits Fetal Exposure to Xenobiotics 179 R. Michael Roberts, Shinichiro Yabe, Ying Yang, and Toshihiko Ezashi 10.1 Introduction 179 10.2 General Features of Placental Structure 180 10.3 The Human Placenta 180 10.4 Human Placental Cells in Toxicology Research 182 10.5 Placental Trophoblast Derived from hESC 183 10.6 Isolation of Syncytial Areas from BAP‐Treated H1 ESC Colonies 185 10.7 Developmental Regulation of Genes Encoding Proteins Potentially Involved in Metabolism of Xenobiotics 185 10.8 Concluding Remarks 191 Acknowledgments 192 References 192 11 The Effects of Endocrine Disruptors on Mesenchymal Stem Cells 196 Marjorie E. Bateman, Amy L. Strong, John McLachlan, Matthew E. Burow, and Bruce A. Bunnell 11.1 Mesenchymal Stem Cells 196 11.2 Endocrine Disruptors 198 11.3 Pesticides 201 11.4 Alkyl Phenols and Derivatives 206 11.5 Bisphenol A 211 11.6 Polychlorinated Biphenyls 216 11.7 Phthalates 221 11.8 Areas for Future Research 225 11.9 Conclusions 226 Abbreviations 226 References 228 12 Epigenetic Landscape in Embryonic Stem Cells 238 Xiaonan Sun, Nicholas Spellmon, Joshua Holcomb, Wen Xue, Chunying Li, and Zhe Yang 12.1 Introduction 238 12.2 DNA Methylation in ESCs 239 12.3 Histone Methylation in ESCs 240 12.4 Chromatin Remodeling and ESCs Regulation 241 12.5 Concluding Remarks 242 Acknowledgements 243 References 243 PART II 247 13 The Effect of Human Pluripotent Stem Cell Platforms on Preclinical Drug Development 249 Kevin G. Chen 13.1 Introduction 249 13.2 Core Signaling Pathways Underlying hPSC Stemness and Differentiation 250 13.3 Basic Components of In Vitro and Ex Vivo hPSC Platforms 251 13.4 Diverse hPSC Culture Platforms for Drug Discovery 252 13.5 Representative Analyses of hPSC‐Based Drug Discovery 255 13.6 Current Challenges and Future Considerations 257 13.7 Concluding Remarks 260 Acknowledgments 260 References 260 14 Generation and Application of 3D Culture Systems in Human Drug Discovery and Medicine 265 H. Rashidi and D.C. Hay 14.1 Introduction 265 14.2 Traditional Scaffold‐Based Tissue Engineering 266 14.3 Scaffold‐Free 3D Culture Systems 269 14.4 Modular Biofabrication 270 14.5 3D Bioprinting 270 14.6 Tissue Modelling and Regenerative Medicine Applications of Pluripotent Stem Cells 272 14.7 Applications in Drug Discovery and Toxicity 275 14.8 Conclusions 278 References 278 15 Characterization and Therapeutic Uses of Adult Mesenchymal Stem Cells 288 Juliann G. Kiang 15.1 Introduction 288 15.2 MSC Characterization 289 15.3 MSCs and Tissue or Organ Therapy 293 15.4 Conclusions 298 Acknowledgments 298 References 298 16 Stem Cell Therapeutics for Cardiovascular Diseases 303 Yuning Hou, Xiaoqing Guan, Shukkur M. Farooq, Xiaonan Sun, Peijun Wang, Zhe Yang, and Chunying Li 16.1 Introduction 303 16.2 Types of Stem/Progenitor Cell‐Derived Endothelial Cells 304 16.3 EPC and Other Stem/Progenitor Cell Therapy in CVDs 306 16.4 Strategies and Approaches for Enhancing EPC Therapy in CVDs 306 16.5 Concluding Remarks 315 Acknowledgments 316 References 316 17 Stem‐Cell‐Based Therapies for Vascular Regeneration in Peripheral Artery Diseases 324 David M Smadja and Jean‐Sébastien Silvestre 17.1 Sources of Stem Cells for Vascular Regeneration 325 17.2 Canonic Mechanisms Governing Vascular Stem Cells Therapeutic Potential 329 17.3 Stem‐Cell‐Based Therapies in Patients with Peripheral Artery Disease 333 References 337 18 Gene Modified Stem/Progenitor‐Cell Therapy for Ischemic Stroke 347 Yaning Li, Guo‐Yuan Yang, and Yongting Wang 18.1 Introduction 347 18.2 Gene Modified Stem Cells for Ischemic Stroke 348 18.3 Gene Transfer Vectors 354 18.4 Unsolved Issues for Gene‐Modified Stem Cells in Ischemic Stroke 356 18.5 Conclusion 356 Abbreviations 356 Acknowledgments 357 References 357 19 Role of Stem Cells in the Gastrointestinal Tract and in the Development of Cancer 363 Pengyu Huang, Bin Li, and Yun‐Wen Zheng 19.1 Introduction 363 19.2 GI Development and Regeneration 365 19.3 GI Tumorigenesis and Stemness Gene Expression 367 19.4 Toxicants and Other Stress Trigger Epigenetic Changes, Dedifferentiation, and Carcinogenesis 368 19.5 Summary and Perspective 369 Acknowledgments 369 References 370 20 Cancer Stem Cells: Concept, Significance, and Management 375 Haseeb Zubair, Shafquat Azim, Sanjeev K. Srivastava, Arun Bhardwaj, Saravanakumar Marimuthu, Mary C. Patton, Seema Singh, and Ajay P. Singh 20.1 Introduction 375 20.2 Stem Cells and Cancer: Historical Perspective 376 20.3 Cancer Stem Cells 377 20.4 Identification and Isolation of CSCs 382 20.5 Pathological Significance of Cancer Stem Cells 388 20.6 Pathways Regulating Cancer Stem Cells 389 20.7 Therapeutic Strategies Targeting Cancer Stem Cells 394 20.8 Conclusion and Future Directions 399 References 400 21 Stem Cell Signaling in the Heterogeneous Development of Medulloblastoma 414 Joanna Triscott and Sandra E. Dunn 21.1 Brain Tumor Cancer Stem Cells 414 21.2 Medulloblastoma 416 21.3 Hijacking Cerebellar Development 417 21.4 Molecular Classification of MB 420 21.5 Mouse Models and Cell of Origin 424 21.6 Additional Drivers of MB 425 21.7 Repurposing Off‐Patent Drugs 426 21.8 Emerging Therapies for MB 428 21.9 Conclusion 429 Acknowledgments 429 References 429 22 Induced Pluripotent Stem Cell‐Derived Outer-Blood‐Retinal Barrier for Disease Modeling and Drug Discovery 436 Jun Jeon, Nathan Hotaling, and Kapil Bharti 22.1 Introduction 436 22.2 The Outer Blood‐Retinal Barrier 437 22.3 iPSC‐Based Model of the Outer-Blood‐Retinal-Barrier 439 22.4 iPSC Based OBRB Disease Models 442 22.5 Applications of iPSC‐Based Ocular Disease Models for Drug Discovery 448 22.6 Conclusion and Future Directions 451 References 451 23 Important Considerations in the Therapeutic Application of Stem Cells in Bone Healing and Regeneration 458 Hoda Elkhenany, Shawn Bourdo, Alexandru Biris, David Anderson, and Madhu Dhar 23.1 Introduction 458 23.2 Stem Cells, Progenitor Cells, Mesenchymal Stem Cells 459 23.3 Scaffolds 461 23.4 Animal Models in Bone Healing and Regeneration 464 23.5 Conclusions and Future Directions 472 References 472 24 Stem Cells from Human Dental Tissue for Regenerative Medicine 481 Junjun Liu and Shangfeng Liu 24.1 Introduction 481 24.2 Dental Stem Cells 482 24.3 Potential Clinical Applications 488 24.4 Safety 492 24.5 Dental Stem Cell Banking 493 24.6 Conclusions and Perspective 494 References 495 25 Stem Cells in the Skin 502 Hongwei Wang, Zhonglan Su, Shiyu Song, Ting Su, Mengyuan Niu, Yaqi Sun, and Hui Xu 25.1 Introduction 502 25.2 Stem Cells in the Skin 503 25.3 Isolation and the Biological Markers of Skin Stem Cells 506 25.4 Skin Stem Cell Niches 508 25.5 Signaling Control of Stem Cell Differentiation 510 25.6 Stem Cells in Skin Aging 514 25.7 Stem Cells in Skin Cancer 516 25.8 Medical Applications of Skin Stem Cells 518 25.9 Conclusions and Future Directions 520 References 521 Author Index 527 Subject Index 529

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Book SynopsisAn authoritative resource that offers an understanding of the chemistry, properties and applications of temperature-responsive polymers With contributions from a distinguished panel of experts, Temperature-Responsive Polymers puts the focus on hydrophilic polymers capable of changing their physicochemical properties in response to changes in environmental temperature. The contributors review the chemistry of these systems, and discuss a variety of synthetic approaches for preparation of temperature-responsive polymers, physicochemical methods of their characterisation and potential applications in biomedical areas. The text reviews a wide-variety of topics including: The characterisation of temperature-responsive polymers; Infrared and Raman spectroscopy; Applications of temperature-responsive polymers grafted onto solid core nanoparticles; and much more. The contributors also explore how temperature-responsive polymers can be used in the biomedical fieldTable of ContentsAbout the Editors xiii List of Contributors xv Preface xix Part I Chemistry 1 1 Poly(N-isopropylacrylamide): Physicochemical Properties and Biomedical Applications 3Marzieh Najafi, Erik Hebels,WimE. Hennink, and Tina Vermonden 1.1 Introduction 3 1.2 PNIPAM as Thermosensitive Polymer 4 1.3 Physical Properties of PNIPAM 5 1.3.1 Phase Behavior of PNIPAM in Water/Alcohol Mixtures 5 1.3.2 Effect of Concentration and Molecular Weight of PNIPAM on LCST 5 1.3.3 Effect of Surfactants on LCST 7 1.3.4 Effect of Salts on LCST 7 1.4 Common Methods for Polymerization of NIPAM 8 1.4.1 Free Radical Polymerization 8 1.4.2 Living Radical Polymerization 9 1.4.2.1 ATRP of NIPAM 10 1.4.2.2 RAFT Polymerization of NIPAM 11 1.5 Dual Sensitive Systems 12 1.5.1 pH and Thermosensitive Systems 12 1.5.2 Reduction-Sensitive and Thermosensitive Systems 13 1.5.3 Hybrid-Thermosensitive Materials 13 1.6 Bioconjugation of PNIPAM 15 1.6.1 Protein–PNIPAM Conjugates 16 1.6.2 Peptide–PNIPAM Conjugates 18 1.6.3 Nucleic Acid–PNIPAM Conjugates 21 1.7 Liposome Surface Modification with PNIPAM 21 1.8 Applications of PNIPAM in Cell Culture 22 1.9 Crosslinking Methods for Polymers 23 1.9.1 Crosslinking in PNIPAM-Based Hydrogels 23 1.9.2 Crosslinking of PNIPAM-Based Micelles 26 1.9.2.1 Shell Crosslinked (SCL) 26 1.9.2.2 Core Crosslinked (CCL) 27 1.10 Conclusion and Outlook of Applications of PNIPAM 27 Acknowledgments 28 References 28 2 Thermoresponsive Multiblock Copolymers: Chemistry, Properties and Applications 35Anna P. Constantinou and Theoni K. Georgiou 2.1 Introduction 35 2.2 Chemistry of Thermoresponsive Block-based Copolymers 35 2.3 Architecture, Number of Blocks and Block Sequence 38 2.3.1 Why the Block Structure? 38 2.3.2 Triblock Copolymers 39 2.3.2.1 Micelles 40 2.3.2.2 Gels 45 2.3.2.3 Films and Membranes 52 2.3.3 Tetrablock Copolymers 53 2.3.4 Pentablock Copolymers 54 2.3.4.1 Pluronic®Based 54 2.3.4.2 Non-pluronic Based 56 2.3.5 Multiblock Copolymers 57 2.4 Applications 59 2.5 Conclusions 61 Acknowledgments 61 References 61 3 Star-shaped Poly(2-alkyl-2-oxazolines): Synthesis and Properties 67Andrey V. Tenkovtsev, Alina I. Amirova, and Alexander P. Filippov 3.1 Introduction 67 3.2 Synthesis of Star-shaped Poly(2-alkyl-2-oxazolines) 68 3.3 Properties of Star-shaped Poly(2-alkyl-2-oxazolines) 78 3.4 Conclusions 87 References 88 4 Poly(N-vinylcaprolactam): FromPolymer Synthesis to Smart Self-assemblies 93Fei Liu, Veronika Kozlovskaya, and Eugenia Kharlampieva 4.1 Introduction 93 4.2 Synthesis of PVCL Homo- and Copolymers 93 4.2.1 Synthesis of Statistical PVCL Copolymers 95 4.2.2 Synthesis of PVCL Block Copolymers 97 4.2.3 Other PVCL-based Copolymers 99 4.3 Properties of PVCL in Aqueous Solutions 99 4.3.1 Dependence of the LCST of PVCL on Molecular Weight and Polymer Concentration 99 4.3.2 LCST Dependence on Chemical Composition 100 4.3.3 The Effect of Salt on the PVCL Temperature Response 102 4.3.4 The Effect of Solvent on PVCL Temperature Response 102 4.4 Assembly of PVCL-based Polymers in Solution 102 4.4.1 PVCL Interpolymer Complexes 102 4.4.2 PVCL-based Micelles 103 4.4.3 Self-assembly of PVCL-based Copolymers into Polymersomes 105 4.5 Templated Assemblies of PVCL Polymers 107 4.5.1 Hydrogen-bonded PVCL-based Multilayers 107 4.5.1.1 pH-sensitive Hydrogen-bonded PVCL Multilayers 107 4.5.1.2 Enzymatically Sensitive Hydrogen-bonded PVCL Multilayers 108 4.5.2 Multilayer Hydrogels of PVCL 110 4.6 Outlook and Perspectives 113 Acknowledgment 113 References 114 5 Sodium Alginate Grafted with Poly(N-isopropylacrylamide) 121Catalina N. Cheaburu-Yilmaz, Cornelia Vasile, Oana-Nicoleta Ciocoiu, and Georgios Staikos 5.1 Alginic Acid 121 5.1.1 Monomeric and Polymeric Structure of Alginates 121 5.2 Poly(N-Isopropylacrylamide) and Thermoresponsive Properties 122 5.3 Synthesis and Characterization of Alginate-graft-PNIPAM Copolymers 123 5.4 Solution Properties 124 5.4.1 Turbidimetry 124 5.4.2 Fluorescence 124 5.4.3 Rheology 126 5.4.4 Degradability 130 5.4.5 Biocompatibility 131 5.4.5.1 Cytotoxicity 132 5.4.5.2 Pharmaceutical and Medical Applications 135 5.5 Conclusions and Perspectives 137 References 138 6 Multi-stimuli-responsive Polymers Based on Calix[4]arenes and Dibenzo-18-crown-6-ethers 145SzymonWiktorowicz, Heikki Tenhu, and Vladimir Aseyev 6.1 Introduction 145 6.2 Single-stimuli-responsive Polymers 146 6.2.1 Thermo-responsive Polymers in Polar Media 147 6.2.2 pH-responsive Polymers 148 6.2.3 Photoresponsive Polymers 148 6.2.4 Other Single-stimuli-responsive Polymers 150 6.3 Multi-stimuli-responsive Polymers 150 6.4 Poly(azocalix[4]arene)s and Poly(azodibenzo-18-crown-6-ether)s 151 6.4.1 Calixarenes 151 6.4.2 Crown Ethers 152 6.4.3 Structural Units of Poly(azocalix[4]arene)s 153 6.4.4 Structural Units of Poly(azodibenzo-18-crown-6-ether)s 154 6.5 Photoisomerization 154 6.6 Host–guest Interactions 156 6.7 Thermo-responsiveness 158 6.7.1 LCST: Tegylated Poly(azocalix[4]arene)s inWater 158 6.7.2 UCST: Tegylated Poly(azocalix[4]arene)s in Alcohols 159 6.7.3 UCST and Photoisomerization of Tegylated Poly(azocalix[4]arene)s 160 6.7.4 UCST and Poly(azodibenzo-18-crown-6-ether)s 161 6.7.5 UCST and Photoisomerization of Poly(azodibenzo-18-crown-6-ether)s 162 6.7.6 UCST in Water–alcohol Mixtures 162 6.8 Solvatochromism and pH Sensitivity 163 6.9 Summary and Outlook 164 Acknowledgments 165 References 165 Part II Characterization of Temperature-responsive Polymers 175 7 Small-Angle X-ray and Neutron Scattering of Temperature-Responsive Polymers in Solutions 177Sergey K. Filippov, Martin Hruby, and Petr Stepanek 7.1 Introduction 177 7.2 Temperature-responsive Homopolymers 179 7.3 Hydrophobically Modified Polymers 182 7.4 Cross-Linked Temperature-Sensitive Polymers and Gels 184 7.5 Temperature-Responsive Block Copolymers 185 7.6 Hybrid Nanoparticles 187 7.7 Gradient Temperature-Responsive Polymers 188 7.8 Multi-responsive Copolymers 189 7.9 Concluding Remarks 191 Acknowledgments 191 References 191 8 Infrared and Raman Spectroscopy of Temperature-Responsive Polymers 197Yasushi Maeda 8.1 Introduction 197 8.2 Experimental Methods to Measure IR and Raman Spectra of Aqueous Solutions 198 8.3 Poly(N-substituted acrylamide)s 200 8.3.1 Overall Spectral Change 200 8.3.2 Amide Bands 202 8.3.3 C–H Stretching Bands 204 8.3.4 C–D Stretching Band 206 8.4 Poly(vinyl ether)s 207 8.5 Poly(meth)acrylates 208 8.6 Effects of Additives on Phase Behavior 210 8.7 Temperature-Responsive Copolymers and Gels 217 References 222 9 Application of NMR Spectroscopy to Study Thermoresponsive Polymers 225Jiří Spěváček 9.1 Introduction 225 9.2 Coil–Globule Phase Transition and Its Manifestation in NMR Spectra 225 9.3 Temperature Dependences of High-Resolution NMR Spectra: Phase-Separated Fraction p 227 9.4 Multicomponent Polymer Systems 230 9.5 Effects of Low-Molecular-Weight Additives on Phase Transition 234 9.6 Behavior of Water at the Phase Transition 236 9.7 Conclusion 242 Acknowledgment 242 References 242 10 Polarized Luminescence Studies of Nanosecond Dynamics of Thermosensitive Polymers in Aqueous Solutions 249Vladimir D. Pautov, Tatiana N. Nekrasova, Tatiana D. Anan’eva, and Ruslan Y. Smyslov 10.1 Introduction 249 10.2 Theoretical Part 250 10.2.1 Polarization of Luminescence 250 10.2.2 The Use of Polarized Luminescence in the Studies of Nanosecond Dynamics of Macromolecules 253 10.3 Experimental Part 258 10.3.1 Methods of Synthesis of Polymers Containing Luminescent Markers 258 10.3.2 Technique for Measurement of Luminescence Polarization 260 10.3.3 Thermosensitive Water-Soluble Polymers 263 10.3.4 pH and Thermosensitive Water-Soluble Polymers 268 10.3.5 Temperature-Induced Transitions in Polymers in Nonaqueous Solutions 271 10.4 Conclusion 272 References 273 Part III Applications of Temperature-responsive Polymers 279 11 Applications of Temperature-Responsive Polymers Grafted onto Solid Core Nanoparticles 281Edward D. H. Mansfield, Adrian C.Williams, and Vitaliy V. Khutoryanskiy 11.1 Introduction 281 11.2 Silica Nanoparticles 282 11.2.1 pNIPAM-functionalised Silica Nanoparticles 282 11.2.2 Poloxamer-functionalised Silica Nanoparticles 284 11.2.3 Other Polymers 286 11.3 Metallic Nanoparticles 286 11.3.1 pNIPAM-functionalised Metallic Nanoparticles 287 11.3.2 Poloxamer-functionalised Metallic Nanoparticles 288 11.3.3 Elastin-functionalised Metallic Nanoparticles 288 11.3.4 Other Polymer-functionalised Metallic Nanoparticles 289 11.4 Magnetic Nanoparticles 290 11.4.1 pNIPAM-functionalised Magnetic Nanoparticles 290 11.4.2 Poloxamer-functionalised Magnetic Nanoparticles 291 11.4.3 Other TRP-functionalised Magnetic Nanoparticles 293 11.4.4 Summary 293 11.5 Conclusions 294 References 294 12 Temperature-responsive Polymers for Tissue Engineering 301Kenichi Nagase, Masayuki Yamato, and Teruo Okano 12.1 Introduction 301 12.1.1 Thermo-responsive Cell Culture Dishes and Cell Sheets 301 12.1.2 Thermo-responsive Cell Culture Dishes Prepared by Electron-beam-induced Polymerization 302 12.1.3 Thermo-responsive Cell Culture Dishes for Enhancing Cell Adhesion and Proliferation by Immobilized Biological Ligands 303 12.1.4 Thermo-responsive Cell Culture Dish Prepared by Living Radical Polymerization 304 12.1.5 Patterned Thermo-responsive Cell Culture Substrates 306 12.1.6 Thermo-responsive Surfaces for Cell Separation 309 12.2 Conclusions 309 Acknowledgments 309 References 311 13 Thermogel Polymers for Injectable Drug Delivery Systems 313VidhiM. Shah, Duc X. Nguyen, Deepa A. Rao, Raid G. Alany, and AdamW.G. Alani 13.1 Introduction 313 13.2 Pluronics® 314 13.3 Polyester-based Polymers 315 13.4 Chitosan and Derivatives 317 13.5 Polypeptides 318 13.6 Clinical Application of Thermogel Polymers 319 13.6.1 Ocular Delivery 319 13.6.2 Nasal Delivery 320 13.6.3 Antitumor Delivery/Drug Delivery Systems 321 13.7 Summary 323 References 323 14 Thermoresponsive Electrospun Polymer-based (Nano)fibers 329Mariliz Achilleos and Theodora Krasia-Christoforou 14.1 Introduction 329 14.2 Basic Principles of Electrospinning 330 14.3 PNIPAM-based Electrospun (Nano)fibers 332 14.3.1 Temperature-triggered Wettability 332 14.3.2 Biomedicine 335 14.3.2.1 Drug Delivery 336 14.3.2.2 Tissue Engineering 339 14.3.2.3 Biosensing 341 14.3.2.4 Solid-phase Microextraction 341 14.3.2.5 Molecular Recognition 342 14.3.2.6 Organic–Inorganic PNIPAM-based Electrospun (Nano)fibers 342 14.3.3 Sensing 343 14.3.4 Other Applications 344 14.4 Other Types of Thermoresponsive Electrospun (Nano)fibers 345 14.5 Conclusions and Outlook 348 References 348 15 Catalysis by Thermoresponsive Polymers 357Natalya A. Dolya and Sarkyt E. Kudaibergenov 15.1 Introduction 357 15.2 Metal Complexes Immobilized Within Thermosensitive Polymers 358 15.3 Thermoresponsive Polyampholytes 358 15.4 Thermosensitive Hydrogels in Catalysis 361 15.5 Thermoresponsive Catalytically Active Nano- and Microgels, Spheres, Capsules, and Micelles 364 15.6 Thermosensitive Self-Assemblies 367 15.7 Mono- and Bimetallic Nanoparticles Stabilized by Thermoresponsive Polymers 368 15.8 Enzymes-Embedded Thermoresponsive Polymers 369 15.9 Immobilization of Magnetic Nanoparticles into the Matrix of Thermoresponsive Polymers for Efficient Separation of Catalysts 369 15.10 Summary 370 Acknowledgments 371 References 371 Index 379

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Book SynopsisResearch into metal control in biological systems is undergoing rapid development. This new volume from the EIBC Book Series addresses how complex metal active sites are assembled and inserted into the metalloproteins that use them for catalysis.Table of ContentsContributors ix Series Preface xiii Volume Preface xv Part 1: Assembly and Trafficking of Simple Fe-S Clusters 1 Nif System for Simple [Fe–S] Cluster Assembly in Nitrogen-Fixing Bacteria 3Patricia C. Dos Santos and Dennis R. Dean Iron–Sulfur Cluster Assembly in Bacteria and Eukarya using the ISC Biosynthesis Machinery 17Sandrine Ollagnier de Choudens and Hélène Puccio The Suf System in Archaea, Bacteria, and Eukaryotic Organelles 37Guangchao Dong, Savannah Witcher, F. Wayne Outten and Marinus Pilon Roles of Class II Glutaredoxins in the Maturation of Fe–S Proteins 53Jonathan Przybyla-Toscano, Thomas Roret, Jérémy Couturier and Nicolas Rouhier Part 2: Assembly of Complex and Heterometallic Fe-S Cluster Active Sites 73 Nitrogenase Metallocluster Assembly 75Nathaniel S. Sickerman, Lee A. Rettberg, Yilin Hu and Markus W. Ribbe Metallocluster Assembly: Maturation of [FeFe]-Hydrogenases 93Giorgio Caserta, Ludovic Pecqueur, Cecilia Papini and Marc Fontecave CO Dehydrogenase and Acetyl-CoA Synthase 111Holger Dobbek Part 3: Assembly of Homometallic and Heterometalic Cu Cluster Active Sites 123 Assembly of Dinuclear Copper Center in Tyrosinases and Hemocyanins 125Nobutaka Fujieda and Shinobu Itoh Multicopper Oxidases 139Daniel J. Kosman Assembly of the Redox-Active Metal Centers of Cytochrome c Oxidase 157Eva Nyvltova, Antoni Barrientos and Jonathan Hosler CuA and CuZ Center Assembly in Nitrous Oxide Reductase 185Sofia R. Pauleta and Isabel Moura MoCu CO Dehydrogenase and its Active-Site Assembly 197Frank Mickoleit Part 4: Assembly of Homometallic and Heterometallic Mn Clusters 213 Homo- and Heterometallic Dinuclear Manganese Proteins: Active Site Assembly 215Gustav Berggren, Daniel Lundin and Britt-Marie Sjöberg Biogenesis and Assembly of the CaMn4O5 Core of Photosynthetic Water Oxidases and Inorganic Mutants 233Colin Gates, Gennady Ananyev and G. Charles Dismukes Part 5: Assembly of Homometallic and Heterometallic Ni Clusters 249 Urease Activation 251Robert P. Hausinger Insights into [NiFe]-Hydrogenase Active Site Metallocluster Assembly 261Robert Gary Sawers and Constanze Pinske Part 6: Assembly of Cofactors for Binding Active-Site Metal Centers 273 Moco in Mo/W Enzymes 275Silke Leimkühler Heme Biosynthesis 299Amy E. Medlock and Harry A. Dailey Siroheme Assembly and Insertion to Nitrite and Sulfite Reductase 315M. Elizabeth Stroupe and Martin J. Warren Biosynthesis of Coenzyme F430 and the Posttranslational Modification of the Active Site Region of Methyl-Coenzyme M Reductase 323Steven O. Mansoorabadi, Kaiyuan Zheng and Phong D. Ngo Coenzyme B12 Biosynthesis in Bacteria and Archaea 335Theodoric A. Mattes, Jorge C. Escalante-Semerena, Evelyne Deery and Martin J. Warren Crosslinked Cys–Tyr Free Radical Redox Cofactor 361James W. Whittaker Topaquinone Biogenesis and Lysyl Tyrosine Quinone Biogenesis in Cu Amine Oxidases 375David M. Dooley, Doreen E. Brown and Eric M. Shepard Index 389

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Book SynopsisIntroduces readers to the state of the art of omics platforms and all aspects of omics approaches for clinical applications This book presents different high throughput omics platforms used to analyze tissue, plasma, and urine. The reader is introduced to state of the art analytical approaches (sample preparation and instrumentation) related to proteomics, peptidomics, transcriptomics, and metabolomics. In addition, the book highlights innovative approaches using bioinformatics, urine miRNAs, and MALDI tissue imaging in the context of clinical applications. Particular emphasis is put on integration of data generated from these different platforms in order to uncover the molecular landscape of diseases. The relevance of each approach to the clinical setting is explained and future applications for patient monitoring or treatment are discussed. Integration of omics Approaches and Systems Biology for Clinical Applications presents an overview of state of theTable of ContentsList of Contributors xv Preface xix Acknowledgement xx Part I Platforms for Molecular Data Acquisition and Analysis 1 1 Clinical Data Collection and Patient Phenotyping 3Katerina Markoska and Goce Spasovski 1.1 Clinical Data Collection 3 1.1.1 Data Collection for Clinical Research 3 1.1.2 Clinical Data Management 3 1.1.3 Creating Data Forms 4 1.1.3.1 Different Data Forms According to the Type of Study 4 1.1.4 Case Report Form (CRF) 5 1.1.4.1 CRF Standards Characterization 5 1.1.4.2 Electronic and Paper CRFs 6 1.1.5 Methods and Forms for Clinical Data Collection and/or Extraction from Patient’s Records 6 1.1.5.1 Electronic Health Records (EHRs) 6 1.1.6 Data Collection Workflow 7 1.1.6.1 Defining Baseline and Follow]Up Data 7 1.1.6.2 Medical Coding 7 1.1.6.3 Errors in Data Collection and Missing Data 8 1.1.6.4 Data Linkage, Storage, and Validation 8 1.2 Patient Phenotyping 8 1.2.1 Approaches in Defining Patient Phenotype 9 1.2.2 Phenotyping CKD Patients 9 1.3 Concluding Remarks 10 References 10 2 Biobanking, Ethics, and Relevant Legal Issues 13Brigitte Lohff, Thomas Illig, and Dieter Tröger 2.1 Introduction 13 2.2 Brief Historical Derivation to the Ethical Guidelines in Medical Research 13 2.2.1 1900: Directive to the Head of the Hospitals, Polyclinics, and Other Hospitals 14 2.2.2 1931: Guidelines for Novel Medical Treatments and Scientific Experimentation 14 2.2.3 1947: The Nuremberg Code 14 2.2.4 1964: The Declaration of Helsinki 14 2.2.5 The Declaration of Helsinki and Research on Human Materials and Data 15 2.2.6 2013: Current Valid Declaration of Helsinki in the 7th Revision 15 References 15 2.3 Biobanking: Definition, Role, and Guidelines of National and International Biobanks 16 2.3.1 Introduction 16 2.3.2 Definition of Biobanks 17 2.3.3 Human Biobank Types 17 2.3.4 Clinical Biobanks 17 2.3.5 Governance in HUB 18 2.3.6 Epidemiological Biobanks 18 2.3.7 Quality of Samples 19 2.3.8 Harmonization and Cooperation of Biobanks 19 2.3.9 Situation in Germany 20 2.3.10 Situation in Europe and Worldwide 20 2.3.11 Definition of Ownership, Access Rights, and Governance of Biobanks 20 2.3.12 IT in Biobanks 21 2.3.13 Financial Aspects and Sustainability 21 2.3.14 Conclusion 21 References 22 2.4 Tasks of Ethics Committees in Research with Biobank Materials 23 2.4.1 General Basic Concept 23 2.4.1.1 The Application Procedure 23 2.4.2 About the Respective Ethics Commissions 23 2.4.3 The Establishment of Biobanks 24 Further Reading 24 3 Nephrogenetics and Nephrodiagnostics: Contemporary Molecular Approaches in the Genomics Era 26Constantinos Deltas 3.1 Introduction 26 3.2 Applications of Molecular Diagnostics 27 3.3 Aims of Present]Day Molecular Genetic Investigations 28 3.4 Material Used for Genetic Testing 28 3.5 Clinical, Genetic, and Allelic Heterogeneity 29 3.6 Oligogenic Inheritance 31 3.7 ADPKD, Phenotypic Heterogeneity, and Genetic Modifiers 32 3.8 Collagen IV Nephropathies, Genetic and Phenotypic Heterogeneity, and Genetic Modifiers 33 3.9 CFHR5 Nephropathy, Phenotypic Heterogeneity, and Genetic Modifiers 36 3.10 Unilocus Mutational and Phenotypic Diversity (UMPD) 38 3.11 Next]Generation Sequencing (NGS) 39 3.12 Conclusions 40 Acknowledgments 41 References 41 4 The Use of Transcriptomics in Clinical Applications 49Daniel M. Borràs and Bart Janssen 4.1 Introduction 49 4.2 Clinical Applications of Transcriptomics: Cases and Potential Examples 53 4.2.1 PCR Applications 53 4.2.2 Microarrays 55 4.2.3 Sequencing 57 4.2.4 Discussion 60 References 63 Further Reading 66 5 miRNA Analysis 67Theofilos Papadopoulos, Julie Klein, Jean]Loup Bascands, and Joost P. Schanstra 5.1 miRNA Biogenesis, Function, and Annotation 67 5.2 Annotation of miRNAs 69 5.3 miRNAs: Location, Stability, and Research Methods 69 5.3.1 miRNA Analysis and Tissue Distribution 69 5.3.2 miRNAs in Body Fluids 69 5.3.3 Stability of miRNAs 71 5.3.4 Methods to Study miRNAs 71 5.3.4.1 Sampling 71 5.3.4.2 Extraction Protocols 71 5.3.4.3 miRNA Detection Techniques 72 5.3.4.4 Data Processing and Molecular Integration 73 5.3.4.5 In Vitro Target Validation 77 5.4 Use of miRNA In Vivo 79 5.4.1 Chemically Modified miRNAs 82 5.4.2 miRNA Sponges or Decoys 82 5.4.3 Modified Viruses 82 5.4.4 Microvesicles 82 5.4.5 The Polymers 83 5.4.6 Inorganic Nanoparticles 83 5.5 miRNAs as Potential Therapeutic Agents and Biomarkers: Lessons Learned So Far 83 5.5.1 miRNAs as Potential Therapeutic Agents 83 5.5.2 miRNAs as Potential Biomarkers 84 5.5.2.1 Cancer 84 5.5.2.2 Metabolic and Cardiovascular Diseases 84 5.5.2.3 Miscellaneous Diseases 84 5.6 Conclusion 84 References 85 6 Proteomics of Body Fluids 93Szymon Filip and Jerome Zoidakis 6.1 Introduction 93 6.2 General Workflow for Obtaining High]Quality Proteomics Results 93 6.3 Body Fluids 95 6.3.1 Blood 95 6.3.1.1 Plasma 95 6.3.1.2 Serum 96 6.3.2 Urine 96 6.3.3 Cerebrospinal Fluid (CSF) 96 6.3.4 Saliva 96 6.4 Sample Collection and Storage 97 6.5 Sample Preparation for MS/MS Analysis 97 6.5.1 Protein Separation 97 6.5.1.1 Electrophoresis]Based Methods 98 6.5.1.2 Liquid Chromatography Methods 98 6.5.2 Sample Preparation for MS/MS (Tryptic Digestion) 102 6.5.3 Separation of Peptides 102 6.6 Analytical Instruments 103 6.7 Data Processing and Bioinformatics Analysis 103 6.7.1 Peptide and Protein Identification 103 6.7.2 Protein Quantitation 103 6.7.3 Data Normalization (Example of Label]Free Proteomics Using Ion Intensities) 104 6.7.4 Statistics in Proteomics Analysis 105 6.8 Validation of Findings 105 6.9 Clinical Applications of Body Fluid Proteomics 106 6.10 Conclusions 109 References 109 7 Peptidomics of Body Fluids 113Prathibha Reddy, Claudia Pontillo, Joachim Jankowski, and Harald Mischak 7.1 Introduction 113 7.2 Clinical Application of Peptidomics 113 7.3 Different Types of Body Fluids Used in Biomarker Research 113 7.3.1 Blood 113 7.3.2 Urine 114 7.4 Sample Preparation and Separation Methods for Mass Spectrometric Analysis 115 7.4.1 Depletion Strategies 115 7.4.1.1 Ultrafiltration 115 7.4.1.2 Precipitation 116 7.4.1.3 Liquid Chromatography 116 7.4.1.4 Capillary Electrophoresis 116 7.4.1.5 Instrumentation 117 7.5 Identification of Peptides and Their Posttranslational Modifications 117 7.6 Urinary Peptidomics for Clinical Application 118 7.6.1 Kidney Disease 118 7.6.2 Urogenital Cancers 119 7.6.3 Blood Peptides as Source of Biomarkers 120 7.6.4 Proteases and Their Role in Renal Diseases and Cancer 120 7.7 Concluding Remarks 122 References 122 8 Tissue Proteomics 129Agnieszka Latosinska, Antonia Vlahou, and Manousos Makridakis 8.1 Introduction 129 8.2 Tissue Proteomics Workflow 130 8.3 Tissue Sample Collection and Storage 132 8.4 Sample Preparation 133 8.4.1 Homogenization of Fresh]Frozen Tissue 133 8.4.1.1 Mechanical Methods of Tissue Homogenization 135 8.4.1.2 Chemical Methods of Tissue Homogenization 136 8.4.2 LCM 136 8.4.3 Protein Digestion 137 8.5 Overcoming Tissue Complexity and Protein Dynamic Range: Separation Techniques 138 8.5.1 Subcellular Fractionation 139 8.5.2 Gel]Based Approaches 139 8.5.3 Gel]Free Approaches 140 8.6 Instrumentation 141 8.6.1 LTQ Orbitrap 141 8.6.2 LTQ Orbitrap Velos 142 8.6.3 Q Exactive 142 8.7 Quantitative Proteomics 143 8.8 Functional Annotation of Proteomics Data 144 8.9 Application of MS]Based Tissue Proteomics in Bladder Cancer Research 145 8.10 Conclusions 148 References 148 9 Tissue MALDI Imaging 156Andrew Smith, Niccolò Mosele, Vincenzo L’Imperio, Fabio Pagni, and Fulvio Magni 9.1 Introduction 156 9.1.1 MALDI]MSI: General Principles 157 9.2 Experimental Procedures 159 9.2.1 Sample Handling: Storage, Embedding, and Sectioning 159 9.2.2 Matrix Application 160 9.2.3 Spectral Processing 162 9.2.3.1 Baseline Removal 162 9.2.3.2 Smoothing 164 9.2.3.3 Spectral Normalization 164 9.2.3.4 Spectral Realignment 166 9.2.3.5 Generating an Overview Spectrum 166 9.2.3.6 Peak Picking 166 9.2.4 Data Elaboration 168 9.2.4.1 Unsupervised Data Mining 168 9.2.4.2 Supervised Data Mining 168 9.2.5 Correlating MALDI]MS Images with Pathology 169 9.3 Applications in Clinical Research 169 References 171 10 Metabolomics of Body Fluids 173Ryan B. Gill and Silke Heinzmann 10.1 Introduction to Metabolomics 173 10.2 Analytical Techniques 174 10.2.1 NMR 174 10.2.1.1 Sample Preparation for Urine 175 10.2.1.2 Sample Preparation for Blood 177 10.2.1.3 Sample Preparation for Tissue 177 10.2.1.4 Instrumental Setup 177 10.2.2 MS 178 10.2.2.1 Ionization 178 10.2.2.2 Mass Analyzers 179 10.2.2.3 Coupled Separation Methods 179 10.2.2.4 MS Sample Pretreatment Techniques 180 10.2.3 Protein Removal (PPT) 181 10.2.4 LLE 182 10.2.5 Solid]Phase Extraction (SPE) 182 10.3 Statistical Tools and Systems Integration 182 10.3.1 Post]Measurement Spectral Processing 183 10.3.2 Spectral Alignment 183 10.3.3 Normalization and Scaling 184 10.3.4 Peak Versus Feature Detection 184 10.3.5 Data Analysis 184 10.3.6 Unsupervised 184 10.3.7 Supervised 185 10.3.8 Spectral Databases and Metabolite Identification 185 10.3.9 Pathway Analysis 186 10.3.10 Validation and Performance Assessment 186 10.3.11 Application into Systems Biology 187 10.4 Metabolomics in CKD 187 10.4.1 Uremic Toxins and New Biomarkers of eGFR and CKD Stage 187 10.4.2 Dimethylarginine 188 10.4.3 p]Cresol Sulfate (PCS) 188 10.4.4 Indoxyl Sulfate (IS) 188 10.4.5 Gut Microbiota 189 10.4.6 Osmolytes 190 10.5 Conclusions 190 References 191 11 Statistical Inference in High]Dimensional Omics Data 196Eleni]Ioanna Delatola and Mohammed Dakna 11.1 Introduction 196 11.2 From Raw Data to Expression Matrices 196 11.3 Brief Introduction R and Bioconductor 197 11.4 Feature Selection 197 11.5 Sample Classification 199 11.6 Real Data Example 200 11.7 Multi]Platform Data Integration 200 11.7.1 Early]Stage Integration 201 11.7.2 Late]Stage Integration 201 11.7.3 Intermediate]Stage Integration 202 11.7.4 Intermediate]Stage Integration: Matrix Factorization 202 11.7.5 Intermediate]Stage Integration: Unsupervised Methods 202 11.8 Discussion and Further Challenges 202 References 203 12 Epidemiological Applications in ]Omics Approaches 207Elena Critselis and Hiddo Lambers Heerspink 12.1 Overview: Importance of Study Design and Methodology 207 12.2 Principles of Hypothesis Testing 207 12.2.1 Definition of Research Hypotheses and Clinical Questions 207 12.2.2 Hypothesis Testing in Relation to Types of Biomarkers Under Assessment 208 12.3 Selection of Appropriate Epidemiological Study Design for Hypothesis Testing 208 12.4 Types of Epidemiological Study Designs 209 12.4.1 Observational Studies 209 12.4.1.1 Cross]Sectional Studies 209 12.4.1.2 Case]Control Studies 210 12.4.1.3 Cohort Studies 211 12.4.1.4 Health Economics Assessment 211 12.5 Selection of Appropriate Statistical Analyses for Hypothesis Testing 211 12.6 Summary 212 References 213 Part II Progressing Towards Systems Medicine 215 13 Introduction into the Concept of Systems Medicine 217Stella Logotheti and Walter Kolch 13.1 Medicine of the Twenty]First Century: From Empirical Medicine and Personalized Medicine to Systems Medicine 217 13.2 The Emerging Concept of Systems Medicine 218 13.2.1 The Need for Establishment of Systems Medicine and the Field of Application 218 13.2.2 Bridging the Gap: From Systems Biology to Systems Medicine 219 13.2.3 Attempting a Definition 220 13.2.4 The Network]Within]a]Network Approach in Systems Medicine 220 13.2.4.1 Great Expectations for Systems Medicine: The P4 Vision 221 13.2.4.2 How Systems Medicine Will Transform Healthcare 222 13.2.4.3 The Five Pillars of Systems Medicine 223 13.2.4.4 The Stakeholders of Systems Medicine 223 13.2.4.5 The Key Areas for Successful Implementation 223 13.2.4.6 Improvement of the Design of Clinical Trials 223 13.2.4.7 Development of Methodology and Technology, with Emphasis on Modeling 224 13.2.4.8 Generation of Data 224 13.2.4.9 Investment on Technological Infrastructure 224 13.2.4.10 Improvement of Patient Stratification 224 13.2.4.11 Cooperation with the Industry 224 13.2.4.12 Defining Ethical and Regulatory Frameworks 224 13.2.4.13 Multidisciplinary Training 225 13.3 Networking Among All Key Stakeholders 225 13.4 Coordinated European Efforts for Dissemination and Implementation 225 13.5 The Contributions of Academia in Systems Medicine 226 13.6 Data Generation: Omics Technologies 226 13.7 Data Integration: Identifying Disease Modules and Multilayer Disease Modules 227 13.8 Modeling: Computational and Animal Disease Models for Understanding the Systemic Context of a Disease 228 13.9 Examples and Success Stories of Systems Medicine]Based Approaches 228 13.10 Limitations, Considerations, and Future Challenges 229 References 230 14 Knowledge Discovery and Data Mining 233Magdalena Krochmal and Holger Husi 14.1 Introduction 233 14.2 Knowledge Discovery Process 233 14.2.1 Defining the Concept and Goals 234 14.2.2 Data Preparation/Preprocessing 235 14.2.3 Database Systems 236 14.2.4 Data Mining Tasks and Methods 236 14.2.4.1 Statistics 238 14.2.4.2 Machine Learning 239 14.2.4.3 Text Mining 241 14.2.5 Pattern Evaluation 242 14.3 Data Mining in Scientific Applications 242 14.3.1 Genomics Data Mining 243 14.3.2 Proteomics Data Mining 243 14.4 Bioinformatics Data Mining Tools 244 14.5 Conclusions 244 References 245 15 -Omics and Clinical Data Integration 248Gaia De Sanctis, Riccardo Colombo, Chiara Damiani, Elena Sacco, and Marco Vanoni 15.1 Introduction 248 15.2 Data Sources 249 15.3 Integration of Different Data Sources 252 15.4 Integration of Different ]Omics Data 252 15.4.1 Integrating Transcriptomics and Proteomics 252 15.4.2 Integrating Transcriptomics and Interactomics 253 15.4.3 Integrating Transcriptomics and Metabolic Pathways 254 15.5 Visualization of Integrated ]Omics Data 255 15.6 Integration of ]Omics Data into Models 260 15.6.1 Multi]Omics Data Integration into Genome]Scale Constraint]Based Models 262 15.7 Data Integration and Human Health 263 15.7.1 Applications to Metabolic Diseases 263 15.7.2 Applications to Cancer Research 264 15.8 Conclusions 265 References 265 16 Generation of Molecular Models and Pathways 274Amel Bekkar, Julien Dorier, Isaac Crespo, Anne Niknejad, Alan Bridge, and Ioannis Xenarios 16.1 Introduction 274 16.2 PKN Construction Through Expert Biocuration 274 16.3 Modeling and Simulating the Dynamical Behavior of Networks 276 16.3.1 Logic Models 276 16.3.1.1 Boolean Networks 276 16.3.1.2 Probabilistic Boolean Networks (PBN) 278 16.3.1.3 Multiple Value Modeling 278 16.3.1.4 Fuzzy Logic]Based Modeling 278 16.3.1.5 Contextualization of PKNs Using Experimental Data 279 16.3.1.6 Ordinary Differential Equations 280 16.3.1.7 Piecewise Linear Differential Equations 280 16.3.1.8 Constraint]Based Modeling 281 16.3.1.9 Hybrid Models 282 16.4 Conclusions 283 References 283 17 Database Creation and Utility 286Magdalena Krochmal, Katryna Cisek, and Holger Husi 17.1 Introduction 286 17.2 Database Systems 286 17.2.1 Introduction to Databases 286 17.2.2 Data Life Cycle and Objectives of Database Systems 286 17.2.3 Advantages and Limitations 288 17.2.4 Database Design Models 288 17.2.5 Development Life Cycle 291 17.2.6 Database Transactions, Structured Query Language (SQL) 292 17.2.7 Data Analysis and Visualization 292 17.3 Biological Databases 293 17.3.1 Development Life Cycle 294 17.3.1.1 Data Extraction 294 17.3.1.2 Semantic Tools for ]Omics 294 17.3.2 Existing Biological Repositories 295 17.3.2.1 Information Sources for ]Omics 295 17.3.2.2 Renal Information Sources for ]Omics 296 17.3.3 Application in Research 297 17.3.3.1 Data Mining on Large Multi]Omics Datasets 297 17.3.3.2 Multi]Omics Tools for Researchers 297 17.3.3.3 Limitations of Multi]Omics Tools 297 17.3.3.4 Future Outlook for Multi]Omics 298 17.4 Conclusions 298 References 298 Part III Test Cases CKD and Bladder Carcinoma 301 18 Kidney Function, CKD Causes, and Histological Classification 303Franco Ferrario, Fabio Pagni, Maddalena Bolognesi, Elena Ajello, Vincenzo L’Imperio, Cristina Masella, and Giovambattista Capasso 18.1 Introduction 303 18.2 The Evaluation of Glomerular Filtration Rate 303 18.3 Causes of CKD 305 18.3.1 Histological Classification of CKD 307 18.4 Assessment of Disease Progression and Response to Therapy for the Individual: Interval Renal Biopsy 310 18.5 Recent Advances: Pathology at the Molecular Level 310 18.6 Digital Pathology 313 18.7 Conclusions 315 References 315 19 CKD: Diagnostic and Other Clinical Needs 319Alberto Ortiz 19.1 The Evolving Concept of Chronic Kidney Disease 319 19.2 A Growing Epidemic 320 19.3 Increasing Mortality from Chronic Kidney Disease 321 19.4 The Issue of Cause and Etiologic Therapy 322 19.5 Unmet Medical Needs: Biomarkers and Therapy 323 19.6 Conclusions 324 Acknowledgments 324 References 324 20 Molecular Model for CKD 327Marco Fernandes, Katryna Cisek, and Holger Husi 20.1 Introduction 327 20.2 Data]Driven Approaches and Multiomics Data Integration 327 20.2.1 Database Resources 328 20.2.2 Software Tools and Solutions 330 20.2.2.1 Gene Ontology (GO) and Pathway]Term Enrichment 331 20.2.2.2 Disease–Gene Associations 331 20.2.2.3 Resolving Molecular Interactions (Protein–Protein Interaction, Metabolite–Reaction–Protein–Gene) 332 20.2.2.4 Transcription Factor(TF)]Driven Modules and microRNA–Target Regulation 332 20.2.2.5 Pathway Visualization and Mapping 333 20.2.2.6 Data Harmonization: Merging and Mapping 333 20.2.3 Computational Drug Discovery 334 20.2.3.1 High]Throughput Virtual Screening (HTVS) 334 20.2.3.2 Advantages and Limitations of HTVS 334 20.3 Chronic Kidney Disease (CKD) Case Study 335 20.3.1 Dataspace Description: Demographics and Omics Platforms Information 337 20.3.2 Dataspace Description: No. of Associated Molecules Per Omics Platform 337 20.3.3 Data Reduction by Principal Component Analysis (PCA) 338 20.3.4 Gene Ontology (GO) and Pathway]Term Clustering 339 20.3.5 Interactome Analysis: PPIs and Regulatory Interactions 342 20.3.5.1 Protein–Protein Interactions (PPIs) 342 20.3.5.2 Regulatory Interactions 343 20.3.6 Interactome Analysis: Metabolic Reactions 343 20.4 Final Remarks 343 Acknowledgments 343 Conflict of Interest Statement 343 References 345 21 Application of Omics and Systems Medicine in Bladder Cancer 347Maria Frantzi, Agnieszka Latosinska, Murat Akand, and Axel S. Merseburger 21.1 Introduction 347 21.2 Bladder Cancer Pathology and Clinical Needs 348 21.2.1 Epidemiological Facts and Histological Classification 348 21.2.2 Current Diagnostic Means 348 21.2.3 Treatment Options 349 21.2.4 Recurrence and Progression 349 21.2.5 Molecular Classification 350 21.2.6 Biomarkers for Bladder Cancer 350 21.2.7 Considerations on Patient Management 351 21.2.8 Defining the Disease]Associated Clinical Needs 351 21.3 Systems Medicine in Bladder Cancer 351 21.3.1 Omics Datasets for Biomarker Research 353 21.3.1.1 Diagnostic Biomarkers for Disease Detection/Monitoring 353 21.3.1.2 Prognostic Signatures 354 21.3.1.3 Predictive Molecular Profiles 355 21.3.1.4 Molecular Sub]Classification 356 21.4 Outlook 357 Acknowledgments 357 References 358 Index 361

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Book SynopsisThis book gradually brings the reader, through illustrations of the most crucial discoveries, into the modern world of chemical catalysis. Readers and experts will better understand the enormous influence that catalysis has given to the development of modern societies. Highlights the field''s onset up to its modern days, covering the life and achievements of luminaries of the catalytic era Appeals to general audience in interpretation and analysis, but preserves the precision and clarity of a scientific approach Fills the gap in publications that cover the history of specific catalytic processesTable of ContentsPreface ix 1 From the Onset to the First Large-Scale Industrial Processes 1 1.1 Origin of the Catalytic Era 1 1.2 Berzelius and the Affinity Theory of Catalysis 4 1.3 Discovery of the Occurrence of Catalytic Processes in Living Systems in the Nineteenth Century 6 1.4 Kinetic Interpretation of Catalytic Processes in Solutions: The Birth of Homogeneous Catalysis 8 1.5 Onset of Heterogeneous Catalysis 18 1.6 First Large-Scale Industrial Processes Based on Heterogeneous Catalysts 26 1.6.1 Sulfuric Acid Synthesis 26 1.6.2 Ammonia Problem 29 1.6.3 Ammonia Oxidation Process 32 1.6.4 Ammonia Synthesis 33 1.7 Fischer–Tropsch Catalytic Process 40 1.8 Methanol Synthesis 44 1.9 Acetylene Production and Utilization 46 1.10 Anthraquinone Process for Hydrogen Peroxide Production 47 References 49 2 Historical Development of Theories of Catalysis 59 2.1 Heterogeneous Catalysis 59 2.2 Chemical Kinetics and the Mechanisms of Catalysis 62 2.3 Electronic Theory of Catalysis: Active Sites 72 References 76 3 Catalytic Processes Associated with Hydrocarbons and the Petroleum Industry 83 3.1 Petroleum and Polymer Eras 83 3.2 Catalytic Cracking, Isomerization, and Alkylation of Petroleum Fractions 84 3.3 Reforming Catalysts 91 3.4 Hydrodesulfurization (HDS) Processes 93 3.5 Hydrocarbon Hydrogenation Reactions with Heterogeneous Catalysts 94 3.6 Olefin Polymerization: Ziegler–Natta, Metallocenes, and Phillips Catalysts 98 3.7 Selective Oxidation Reactions 109 3.7.1 Alkane Oxidation 109 3.7.2 Olefin Oxidation 110 3.7.3 Aromatic Compounds Oxidation 111 3.8 Ammoximation and Oxychlorination of Olefins 113 3.9 Ethylbenzene and Styrene Catalytic Synthesis 117 3.10 Heterogeneous Metathesis 118 3.11 Catalytic Synthesis of Carbon Nanotubes and Graphene from Hydrocarbon Feedstocks 119 References 121 4 Surface Science Methods in the Second Half of the Twentieth Century 131 4.1 Real Dispersed Catalysts versus Single Crystals: A Decreasing Gap 131 4.2 Physical Methods for the Study of Dispersed Systems and Real Catalysts 132 4.3 Surface Science of Single-Crystal Faces and of Well-defined Systems 139 References 147 5 Development of Homogeneous Catalysis and Organocatalysis 155 5.1 Introductory Remarks 155 5.2 Homogeneous Acid and Bases as Catalysts: G. Olah Contribution 156 5.3 Organometallic Catalysts 161 5.4 Asymmetric Epoxidation Catalysts 175 5.5 Olefin Oligomerization Catalysts 179 5.6 Organometallic Metathesis 180 5.7 Cross-Coupling Reactions 186 5.8 Pd(II)-Based Complexes and Oxidation of Methane to Methanol 190 5.9 Non-transition Metal Catalysis, Organocatalysis, and Organo-Organometallic Catalysis Combination 191 5.9.1 Metal-Free Hydrogen Activation and Hydrogenation 192 5.9.2 Amino Catalysis 193 5.10 Bio-inspired Homogeneous Catalysts 194 References 195 6 Material Science and Catalysis Design 205 6.1 Metallic Catalysts 205 6.2 Oxides and Mixed Oxides 208 6.2.1 SiO2 and SiO2-Based Catalysts and Processes 209 6.2.2 Al2O3 and Al2O3-Based Catalysts and Processes 211 6.2.3 SiO2–Al2O3− and SiO2–Al2O3-Based Catalysts and Processes 211 6.2.4 MgO− and MgO-Based Catalysts and Processes 212 6.2.5 ZrO2 and ZrO2-Based Catalysts and Processes 212 6.3 Design of Catalysts with Shape and Transition-State Selectivity 213 6.4 Zeolites and Zeolitic Materials: Historical Details 214 6.5 Zeolites and Zeolitic Materials Structure 218 6.6 Shape-Selective Reactions Catalyzed by Zeolites and Zeolitic Materials 221 6.6.1 Alkanes- and Alkene-Cracking and Isomerization 222 6.6.2 Aromatic Ring Positional Isomerizations 223 6.6.3 Synthesis of Ethyl Benzene, Cumene, and Alkylation of Aromatic Molecules 224 6.6.4 Friedel–Crafts Acylation of Aromatic Molecules 225 6.6.5 Toluene Alkylation with Methanol 225 6.6.6 Asaki Process for Cyclohexanol Synthesis 226 6.6.7 Methanol-to-Olefins (MTO) Process 226 6.6.8 Nitto Process 227 6.6.9 Butylamine Synthesis 227 6.6.10 Beckman Rearrangements on Silicalite Catalyst 227 6.6.11 Partial Oxidation Reactions Using Titanium Silicalite 227 6.6.12 Nylon-6 Synthesis: The Role of Zeolitic Catalysts 229 6.6.13 Pharmaceutical Product Synthesis 229 6.7 Organic–Inorganic Hybrid Zeolitic Materials and Inorganic Microporous Solids 230 6.7.1 Organic–Inorganic Hybrid Zeolitic Materials 230 6.7.2 ETS-10: A Microporous Material Containing Monodimensional TiO2 Chains 231 6.7.3 Hydrotalcites: Microporous Solids with Exchangeable Anions 232 6.8 Microporous Polymers and Metal–Organic Frameworks (MOFs) 232 6.8.1 Microporous Polymers 232 6.8.2 Metal–organic Frameworks 234 References 235 7 Photocatalysis 243 7.1 Photochemistry and Photocatalysis: Interwoven Branches of Science 243 7.2 Photochemistry Onset 245 7.3 Physical Methods in Photochemistry 249 7.4 Heterogeneous and Homogeneous Photocatalysis 251 7.5 Natural Photosynthesis as Model of Photocatalysis 253 7.6 Water Splitting, CO2 Reduction, and Pollutant Degradation: The Most Investigated Artificial Photocatalytic Processes 256 7.6.1 Water Splitting 257 7.6.2 CO2 Photoreduction 261 7.6.3 Photocatalysis in Environmental Protection 263 References 264 8 Enzymatic Catalysis 269 8.1 Early History of Enzymes 269 8.2 Proteins and Their Role in Enzymatic Catalysis 273 8.3 Enzymes/Coenzymes Structure and Catalytic Activity 284 8.4 Mechanism of Enzyme Catalysis 288 8.5 Biocatalysis 294 References 295 9 Miscellanea 299 9.1 Heterogeneous and Homogeneous Catalysis in Prebiotic Chemistry 299 9.2 Opportunities for Catalysis in the Twenty-First Century and the Green Chemistry 312 References 317 Index 321

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Book SynopsisAntimicrobial Resistance in Wastewater Treatment Processes Antimicrobial resistance is arguably the greatest threat to worldwide human health. This book evaluates the roles of human water use, treatment and conservation in the development and spread of antimicrobial resistance.Table of ContentsList of Contributors ix Preface xiii Préface xvii About the Cover Artist xxi List of Abbreviations xxiii 1 Antimicrobial Resistance Genes and Wastewater Treatment 1Mehrnoush Mohammadali and Julian Davies 2 When Pathogens and Environmental Organisms Meet: Consequences for Antibiotic Resistance 15Jose Luis Martinez and Fernando Baquero 3 One Health: The Role Wastewater Treatment Plants Play as Reservoirs, Amplifiers, and Transmitters of Antibiotic Resistance Genes and Antibiotic Resistant Bacteria 35Marilyn C. Roberts 4 Assessing the Impact of Wastewater Treatment Plants on Environmental Levels of Antibiotic Resistance 55Jessica Williams]Nguyen, Irene Bueno, and Randall S. Singer 5 Navigating through the Challenges Associated with the Analysis of Antimicrobials and Their Transformation Products in Wastewater 73Randolph R. Singh, Rachel A Mullen, and Diana S. Aga 6 Metagenomic Approaches for Antibiotic Resistance Gene Detection in Wastewater Treatment Plants 95Ying Yang and Tong Zhang 7 Antimicrobials and Antimicrobial Resistant Bacteria in Australia 109Andrew J. Watkinson and Simon D. Costanzo 8 The Mobile Resistome in Wastewater Treatment Facilities and Downstream Environments 129Roberto B. M. Marano and Eddie Cytryn 9 Bacterial Diversity and Antibiotic Resistance Genes in Wastewater Treatment Plant Influents and Effluents 157Veiko Voolaid, Erica Donner, Sotirios Vasileiadis, and Thomas U. Berendonk 10 The Effect of Advanced Treatment Technologies on the Removal of Antibiotic Resistance 179Popi Karaolia, Stella Michael, and Despo Fatta]Kassinos 11 Antimicrobial Resistance Spread Mediated by Wastewater Irrigation: The Mezquital Valley Case Study 207Melanie Broszat and Elisabeth Grohmann 12 Antimicrobial Resistance Related to Agricultural Wastewater and Biosolids 219Lisa M. Durso and Amy Millmier Schmidt 13 Environmental Antibiotic Resistance Associated with Land Application of Biosolids 241Jean E. McLain, Channah M. Rock, and Charles P. Gerba 14 High Throughput Method for Analyzing Antibiotic Resistance Genes in Wastewater Treatment Plants 253Johanna Muurinen, Antti Karkman, and Marko Virta 15 Antibiotic Resistance and Wastewater Treatment Process 263Thi Thuy Do, Sinéad Murphy, and Fiona Walsh 16 Antibiotic Pollution and Occurrence of Bacterial Antibiotic Resistance Genes in Latin American Developing Countries: Case Study of the Katari Watershed in the Bolivian Highlands 293Denisse Archundia, Celine Duwig, Jean M.F. Martins, Frederic Lehembre, Marie]Christine Morel and Gabriela Flores 17 Antimicrobial Resistance in Hospital Wastewaters 309Judith Isaac]Renton and Patricia L. Keen 18 Curbing the Resistance Movement: Examining Public Perception of the Spread of Antibiotic Resistant Organisms 321Agnes V. MacDonald and Patricia L. Keen 19 Public Health Consequences of Antimicrobial Resistance in the Wastewater Treatment Process 329Patricia L. Keen, Raphaël Fugère, and David M. Patrick Index 339

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Book SynopsisSystematically summarizes the current status and recent advances in bimetallic structures, their shape-controlled synthesis, properties, and applications Intensive researches are currently being carried out on bimetallic nanostructures, focusing on a number of fundamental, physical, and chemical questions regarding their synthesis and properties. This book presents a systematic and comprehensive summary of the current status and recent advances in this field, supporting readers in the synthesis of model bimetallic nanoparticles, and the exploration and interpretation of their properties. Bimetallic Nanostructures: Shape-Controlled Synthesis for Catalysis, Plasmonics and Sensing Applications is divided into three parts. Part 1 introduces basic chemical and physical knowledge of bimetallic structures, including fundamentals, computational models, and in situ characterization techniques. Part 2 summarizes recent developments in synthetic methods, characterization, and properties of bimetallic structures from the perspective of morphology effect, including zero-dimensional nanomaterials, one-dimensional nanomaterials, and two-dimensional nanomaterials. Part 3 discusses applications in electrocatalysis, heterogeneous catalysis, plasmonics and sensing. Comprehensive reference for an important multidisciplinary research fieldThoroughly summarizes the present state and latest developments in bimetallic structuresHelps researchers find optimal synthetic methods and explore new phenomena in surface science and synthetic chemistry of bimetallic nanostructures Bimetallic Nanostructures: Shape-Controlled Synthesis for Catalysis, Plasmonics and Sensing Applications is an excellent source or reference for researchers and advanced students. Academic researchers in nanoscience, nanocatalysis, and surface plasmonics, and those working in industry in areas involving nanotechnology, catalysis and optoelectronics, will find this book of interest.Table of ContentsList of Contributors xiii Part I Fundamentals and Structural Characterization of Shape-Controlled Bimetallic Nanostructures 1 1 Introduction of Bimetallic Nanostructures 3Zhi]Ping Zhang and Ya]Wen Zhang 1.1 Metallic Nanoparticles 3 1.2 Bimetallic Nanoparticles 6 1.3 Bimetallic Nanostructures 10 1.4 Bimetallic Nanostructure]Dependent Performance 12 1.5 Controlled Synthesis 17 1.6 Outline of This Book 18 References 19 2 Theoretical Models for Bimetallic Surfaces and Nanoalloys 23Hong Jiang 2.1 Introduction 23 2.2 Theoretical Approaches to Inter]Atomic Interactions 24 2.3 Global Optimization Methods 33 2.4 Statistical Approaches 35 2.5 Electronic Properties and Catalytic Activity of Bimetallic Systems 41 2.6 Computational Design of Bimetallic Heterogeneous Catalysts 44 2.7 Concluding Remarks 50 2.8 Acknowledgments 51 2.9 References 51 3 In situ Characterization Techniques of Bimetallics 61Rui Si 3.1 Introduction 61 3.2 Electron Microscopy 62 3.3 Infrared Spectroscopy 72 3.4 X]Ray Absorption Fine Structure 79 3.5 Conclusions and Outlook 91 3.6 References 92 Part II Synthesis, Characterization, and Properties of Shape-Controlled Bimetallic Nanostructures 97 4 Bimetallic Nanopolyhedrons and Nanospheres 99Lin]Xiu Dai and Ya]Wen Zhang 4.1 Introduction 99 4.2 Architecture of Bimetallic Nanospheres and Nanopolyhedrons 100 4.3 General Principles of Shape Evolution 103 4.4 Key Factors for Shape Evolution in Colloidal Synthesis 108 4.5 Synthetic Approaches to Bimetallic Nanospheres and Nanopolyhedrons 113 4.6 Catalytic Properties of Bimetallic Nanospheres and Nanopolyhedrons 118 4.7 Conclusions and Outlook 124 4.8 References 125 5 Bimetallic Convex and Concave Nanostructures 133Shaojie Jiang, Yiliang Luan, Xiaokun Fan, Zewei Quan, and Jiye Fang 5.1 Introduction 133 5.2 Synthetic Methods 134 5.3 Structural Characterization 149 5.4 Selected Properties 152 5.5 Conclusions 166 5.6 References 166 6 Bimetallic Nanoframes and Nanoporous Structures 172Hongliang Li, An Zhang, Zhicheng Fang, and Jie Zeng 6.1 Introduction 172 6.2 Principles for the Formation of Bimetallic Nanoframes and Nanoporous Structures 173 6.3 Synthetic Methods 178 6.4 Summary and Outlook 223 6.5 References 225 7 Bimetallic Dendritic Nanostructures 247Kun Yuan and Ya]Wen Zhang 7.1 Introduction 247 7.2 Synthesis of Bimetallic Dendritic Nanostructures 248 7.3 Properties and Applications of Bimetallic Dendritic Nanostructures 258 7.4 Conclusion and Outlook 265 7.5 References 265 8 Bimetallic Ultrathin Nanowires 271Junrui Li, Zheng Xi, and Shouheng Sun 8.1 Introduction 271 8.2 Chemical Synthesis of Ultrathin Bimetallic Nanowires 273 8.3 Chemical Synthesis of Ultrathin Bimetallic Nanowires 276 8.4 Concluding Remarks 284 8.5 References 286 9 Bimetallic Nanoplates and Nanosheets 293Bing Dong, Ziyu Yang, and Yanglong Hou 9.1 Introduction 293 9.2 Synthesis of Bimetallic Nanoplates and Nanosheets 294 9.3 Properties and Applications of Bimetallic Nanoplates and Nanosheets 304 9.4 Conclusions and Perspectives 307 9.5 References 309 Part III Applications of Shape-Controlled Bimetallic Nanostructures 315 10 Electrocatalysis 317Jiwhan Kim, Juhyuk Choi, Jinkyu Lim, and Hyunjoo Lee 10.1 Introduction 317 10.2 Effect of Bimetallic Nanostructures 318 10.3 Characterization Techniques 322 10.4 Electrocatalytic Reactions Using Bimetallic Nanostructures 327 10.5 Perspective 340 10.6 Conclusion 342 10.7 Acknowledgments 343 10.8 References 343 11 Heterogeneous Catalysis 360Yuchen Pei and Wenyu Huang 11.1 Introduction 360 11.2 Oxidation 361 11.3 Hydrogenation/Dehydrogenation 376 11.4 H2 Evolution Reaction 399 11.5 Coupling Reactions 403 11.6 Conclusion 410 11.7 Acknowledgments 410 11.8 References 410 12 Plasmonics 425Liang Zhou, Tian Zhao, Xiao]Yong Wang, Ling]Dong Sun, and Chun]Hua Yan 12.1 Introduction to Plasmonics 425 12.2 Preparation of Gold Nanoparticles 428 12.3 Assembly of Gold Nanoparticles 431 12.4 Plasmonics of Bimetallic Nanocrystals 434 12.5 Application of Plasmonic Nanostructures 444 12.6 Concluding Remarks 447 12.7 References 448 13 Sensing 459Haijuan Li and Yongdong Jin 13.1 Plasmonic Sensors 460 13.2 Bimetallic Sensors Based on Surface]Enhanced Raman Spectroscopy 470 13.3 Electrochemical Sensors Based on Bimetallic Nanoparticles 473 13.4 Sensors Based on the Enzyme]Mimicking Properties of Bimetallic NPs 482 13.5 Sensors Based on Luminescent Bimetallic Nanoclusters 484 13.6 Conclusions 489 13.7 Acknowledgments 489 13.8 References 489 Index 499

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Book SynopsisThis unique multidisciplinary 8-volume set focuses on the emerging issues concerning synthesis, characterization, design, manufacturing and various other aspects of composite materials from renewable materials and provides a shared platform for both researcher and industry. The Handbook of Composites from Renewable Materials comprises a set of 8 individual volumes that brings an interdisciplinary perspective to accomplish a more detailed understanding of the interplay between the synthesis, structure, characterization, processing, applications and performance of these advanced materials. The Handbook comprises 169 chapters from world renowned experts covering a multitude of natural polymers/ reinforcement/ fillers and biodegradable materials. Volume 1 is solely focused on the Structure and Chemistry of renewable materials. Some of the important topics include but not limited to: carbon fibers from sustainable resources; polylactic acid composites aTable of ContentsPreface xix About the Editors xxi 1 Carbon Fibers from Sustainable Resources 1 Rafael de Avila Delucis, Veronica Maria de Araujo Calado, Jose Roberto Moraes d’Almeida and Sandro Campos Amico 1.1 Introduction 1 1.2 Lignin and Other Sustainable Resources 3 1.3 Carbon Fibers from Lignin 9 1.4 Carbon Fibers from Other Sustainable Resources 12 1.5 Concluding Remarks 15 References 15 2 Polylactic Acid Composites and Composite Foams Based on Natural Fibers 25 A.A. Pérez-Fonseca, H. Teymoorzadeh, J.R. Robledo-Ortíz, R. González-Nuñez and D. Rodrigue 2.1 Introduction 25 2.2 PLA-Natural Fibers Composites 27 2.3 PLA Composite Foams with Natural Fibers 36 2.4 Thermal Annealing of PLA Composites 51 2.5 Conclusions 55 References 55 3 Microcrystalline Cellulose and Related Polymer Composites: Synthesis, Characterization and Properties 61 Djalal Trache 3.1 Introduction 61 3.2 Cellulose: Structure and Sources 63 3.3 Microcrystalline Cellulose 66 3.4 Characterization and Properties of Microcrystalline Cellulose 72 3.5 MCC-based Composites 78 3.6 Application of Composite Materials Based on MCC 83 3.7 Conclusions 84 Acknowledgments 85 References 85 4 Tannin-Based Foams: The Innovative Material for Insulation Purposes 93 Gianluca Tondi and Alexander Petutschnigg 4.1 First Tannin Foams and Their Characterization 93 4.2 Formulation and Process Modifications 96 4.3 Composite Materials: Tannin-based Panels 100 4.4 Conclusions 102 References 102 5 Renewable Feedstock Vanillin-Derived Polymer and Composites: Structure Property Relationship 107 G. Madhumitha, Selvaraj Mohana Roopan, D. Devi Priya and G. Elango 5.1 Introduction 107 5.2 Vanillin Production 109 5.3 Some Common Applications of Vanillin 111 5.4 Vanillin-Derived Polymers 112 5.5 Vanillin-based Composites 119 5.6 Applications of Vanillin-based Polymers and Composites 121 5.7 Conclusion 124 References 125 6 Biomass-Based Formaldehyde-Free Bio-Resin for Wood Panel Process 129 Xiaobin Zhao 6.1 Introduction 129 6.1.1 Wood Composite 129 6.1.2 Biomass-based Adhesives 130 6.2 Market Analysis of Biomass Based Adhesives 130 6.3 Bio-based Adhesive Formulations 131 6.4 Cambond Biomass Based Adhesives 135 6.5 Bio-composites Based on Cambond Bio-Resin 142 6.6 Final Remarks 145 7 Bio-Derived Adhesives and Matrix Polymers for Composites 151 Mariusz Ł. Mamiński and Renata Toczyłowska-Mamińska 7.1 Introduction 151 7.2 Glycerol 152 7.3 Tannins 156 7.4 Lignin 159 7.5 Polysaccharides 165 7.6 Proteins 170 7.7 Oils 175 7.8 Microorganism-produced biopolymers 177 8 Silk Biocomposites: Structure and Chemistry 189 Alexander Morin, Mahdi Pahlevan and Parvez Alam 8.1 Introduction 189 8.2 Spider Silk Protein 189 8.3 Bombyx Mori Silk 195 8.4 Silk Biocomposites: Applications 205 9 Isolation and Characterisation of Water Soluble Polysaccharide from Colocasia esculenta Tubers 221 Harshal Ashok Pawar, Pritam Dinesh Choudhary and Amit Jagannath Gavasane 9.1 Introduction 221 9.2 Materials and Methods 224 9.3 Results and Discussion 230 9.4 Conclusions 238 Acknowledgements 238 References 238 10 Bio-based Fillers for Environmentally Friendly Composites 243 Thabang H. Mokhothu and Maya J. John 10.1 Introduction 243 10.2 Bio-based Fillers/Reinforcements 244 10.3 Bio-based Fillers Reinforced Biopolymer Composites 255 10.4 Applications of Bio-based Composites 261 10.5 Summary 262 References 264 11 Keratin-based Materials in Biotechnology 271 Hafiz M. N. Iqbal and Tajalli Keshavarz 11.1 Introduction 271 11.2 Biopolymers 273 11.3 Classification of Biopolymers 273 11.4 Occurrence and Physicochemical Properties of Keratin 274 11.5 Keratin-based Biomaterials 276 11.6 Bio-composites 276 11.7 Properties of Bio-composites for Bio-medical Applications 278 11.8 Biomedical and Biotechnological Applications 280 11.9 Potential Applications 281 11.10 Concluding Remarks 284 References 284 12 Pineapple Leaf Fiber: A High Potential Reinforcement for Green Rubber and Plastic Composites 289 Taweechai Amornsakchai 12.1 Introduction 289 12.2 Structure of Pineapple Leaf and Pineapple Leaf Fiber 292 12.3 Conventional Methods of Fiber Extraction 293 12.4 The Novel Mechanical Grinding Method 293 12.5 Potential Applications of PALF as Reinforcement for Polymer Matrix Composites 298 12.6 Concluding Remarks 304 Acknowledgements 305 References 305 13 Insights into the Structure of Proteins Adsorbed onto Bioactive Glasses 309 Klára Magyari, Adriana Vulpoi and Lucian Baia 13.1 Introduction 309 13.2 Bioactive Glasses as Renewable Materials 310 13.3 Proteins Structure 313 13.4 Suitable Methods for Proteins Investigation 315 13.5 Interaction of Protein with Bioactive Glasses 320 13.6 Summary 330 Acknowledgements 331 14 Effect of Filler Properties on the Antioxidant Response of Thermoplastic Starch Composites 337 Tomy J. Gutiérrez, Paula González Seligra, Carolina Medina Jaramillo, Lucía Famá and Silvia Goyanes 14.1 Introduction 337 14.2 Starch-based Nanocomposites 338 14.3 Regulatory Aspect 355 14.4 Conclusions and Outlook 357 Acknowledgements 358 15 Preparation and Application of the Composite from Chitosan 371 Chen Yu 15.1 Introduction 371 15.2 Composites from Chitosan and Natural Polymers 372 15.3 Composites from Chitosan and Synthetic Polymers 380 15.4 Composites from Chitosan and Biomacromolecules 388 15.5 Composites from Chitosan and Inorganic Components 394 15.6 Composites from Chitosan and Carbon Materials 409 Acknowledgments 420 16 Overview on Synthesis of Magnetic Bio Char from Discarded Agricultural Biomass 435 Manoj Tripathi, N.M. Mubarak, J.N. Sahu and P.Ganesan 16.1 Introduction 436 16.2 Magnetic Bio Char 437 16.3 Synthesis of Magnetic Bio Char 438 16.4 Characteristics of Magnetic Bio Char 447 16.5 Applications of Magnetic Bio Char 450 16.6 Challenges and Future Scope of Magnetic Bio Char 452 16.7 Summary 452 Acknowledgement 454 17 Polyurethanes Foams from Bio-Based and Recycled Components 461 S.Gaidukovs, U.Cabulis and G.Gaidukova 17.1 Introduction 461 17.2 Experiments 464 17.3 Results and Discussion 467 Conclusions 478 References 479 18 Biodegradable Polymers for Protein and Peptide Therapeutics: Next Generation Delivery Systems 455 Sathish Dyawanapelly, Nishant Kumar Jain, Sindhu KR, Maruthi Prassana and Akhilesh Vikram Singh 18.1 Introduction 456 18.2 Protein Therapeutics and Their Challenges 456 18.3 Biodegradable Polymers for Conjugation 459 18.4 PEGylated Protein Therapeutics 460 18.5 Glycosylation of Proteins 470 18.6 Polyglycerols (PG)-Protein Conjugates 480 18.7 Dendrimer-Protein Conjugates 481 18.8 HESylation of Proteins 485 18.9 Dextran-Protein Conjugates 487 18.10 Dextrin-Protein Conjugates 494 18.11 Hyaluronic Acid (HA)-Protein Conjugates 496 18.12 Some Other Polymer-Protein Conjugates 503 18.13 PASylation 503 18.14 Conclusion and Future Perspectives 504 Abbreviations 504 References 507

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Book SynopsisThis unique multidisciplinary 8-volume set focuses on the emerging issues concerning synthesis, characterization, design, manufacturing and various other aspects of composite materials from renewable materials and provides a shared platform for both researcher and industry. The Handbook of Composites from Renewable Materials comprises a set of 8 individual volumes that brings an interdisciplinary perspective to accomplish a more detailed understanding of the interplay between the synthesis, structure, characterization, processing, applications and performance of these advanced materials. The Handbook comprises 169 chapters from world renowned experts covering a multitude of natural polymers/ reinforcement/ fillers and biodegradable materials. Volume 4 is solely focused on the Functionalization of renewable materials. Some of the important topics include but not limited to: Chitosan-based bio sorbents; oil spill clean-up by textiles; pyridineTable of ContentsPreface xix About the Editors xxi 1 Chitosan-based Biosorbents: Modifications and Application for Sequestration of PPCPs and Metals for Water Remediation 1Dipali Rahangdale, G. Archana, Rita Dhodapkar and Anupama Kumar 1.1 Introduction 1 1.2 Modification of Chitosan 5 1.3 Interactions of Chitosan-based MIP Sorbents with Pollutants (Organic & Inorganic) 15 1.4 Applications of Chitosan 17 1.5 Conclusion 19 2 Oil Spill Cleanup by Textiles 27D.P. Chattopadhyay and Varinder Kaur 2.1 Introduction 27 2.2 Causes of Oil Spilling 28 2.3 Problems Faced due to Oil Spilling 28 2.4 Oil Sorption Phenomenon 29 2.5 Removal of Oil Spill 30 2.6 Recent Developments for Effective Water Cleaning 37 2.7 Test Methods for Evaluation of Oil Sorbents 38 2.8 Conclusions 41 3 Pyridine and Bipyridine End-functionalized Polylactide: Synthesis and Catalytic Applications 47Marco Frediani, Werner Oberhauser, Elisa Passaglia, Luca Rosi, Damiano Bandelli, Mattia Bartoli and Giorgio Petrucci 3.1 Introduction 47 3.2 Macroligand Synthesis 49 3.3 Macroligand Coordination to Palladium 52 3.4 Pd-nanoparticles Supported onto End-functionalized Stereocomplexes 55 3.5 Catalytic Applications 58 3.6 Outlook 63 4 Functional Separation Membranes from Chitin and Chitosan Derivatives 69Tadashi Uragami 4.1 Introduction 69 4.2 Preparation of Separation Membrane from Chitin, Chitosan, and their Derivatives 73 4.3 Functional Separation Membranes from Chitin, Chitosan, and their Derivatives 74 4.4 Conclusions 113 5 Acrylated Epoxidized Flaxseed Oil Bio-Resin and its Biocomposites 121Anup Rana and Richard W. Evitts 5.1 Introduction 121 5.2 Experimental 124 5.3 Results and Discussion 127 5.4 Conclusions 137 Acknowledgment 138 6 Encapsulation of Inorganic Renewable Nanofiller 143Anyaporn Boonmahitthisud, Saowaroj Chuayjuljit and Takaomi Kobayashi 6.1 Introduction 143 6.2 Synthesis of Polymer-encapsulated Silica Nanoparticles 147 6.3 Concluding Remarks 160 Acknowledgments 161 References 161 7 Chitosan Coating on Textile Fibers for Functional Properties 165Franco Ferrero and Monica Periolatto 7.1 Introduction 165 7.2 Antimicrobial Coating of Textiles by Chitosan UV Curing 171 7.3 Chitosan Coating of Wool for Antifelting Properties 181 7.4 Chitosan Coating on Textile Fibers to Increasing Uptake of Ionic Dyes in Dyeing 183 7.5 Chitosan Coating on Cotton Filter for Removal of Dyes and Metal Ions from Wastewaters 186 7.6 Conclusions 190 References 191 8 Surface Functionalization of Cellulose Whiskers for Nonpolar Composites Applications 199Kelcilene B. R. Teodoro, Adriana de Campos, Ana Carolina Corrêa, Eliangela de Morais Teixeira, José Manoel Marconcini and Luiz Henrique Capparelli Mattoso 8.1 Introduction 200 8.2 Experimental 207 8.3 Results and Discussion 211 8.4 Conclusion 219 References 219 9 Impact of Chemical Treatment and the Manufacturing Process on Mechanical, Thermal, and Rheological Properties of Natural Fibers-based Composites 225Marya Raji, Hamid Essabir, Rachid Bouhfid and Abou el kacem Qaiss 9.1 Introduction 225 9.2 Physicochemical Characteristics of Natural Fibers 228 9.3 Problematic 230 9.4 Natural Fibers Treatments 231 9.5 Composites Manufacturing 235 9.6 Composites Properties 236 9.7 Conclusion 247 References 248 10 Biopolymers Modification and their Utilization in Biomimetic Composites for Osteochondral Tissue Engineering 253Kausik Kapat and Santanu Dhara 10.1 Introduction 254 10.2 Failure, Defect, and Design: Role of Composites 255 10.3 Cell-ECM Composite Hierarchy in Bone-cartilage Interface 257 10.4 Polymers for Osteochondral Tissue Engineering 258 10.5 Polymer Modification for Osteochondral Tissue Engineering 261 10.6 Composite Scaffolds for Osteochondral Tissue Engineering 271 10.7 Osteochondral Composite Scaffolds: Clinical Status 275 10.8 Current Challenges and Future Direction 276 References 276 11 Review on Fibers from Natural Resources 287Jessica Flesner and Boris Mahltig 11.1 Introduction 287 11.2 Materials and Methods 288 11.3 Fiber Characteristics 290 11.4 Conclusions 304 Acknowledgments 304 References 305 12 Strategies to Improve the Functionality of Starch-Based Films 311A. Cano, M. Chafer, A. Chiralt and C. Gonzalez-Martinez 12.1 Introduction 311 12.2 Starch: Sources and Main Uses 312 12.3 Strategies to Improve the Functionality of Biopolymer-Based Films 317 12.4 Bioactive Compounds with Antimicrobial Activity 326 12.5 Conclusion 329 References 329 13 The Effect of Gamma Radiation on Biodegradability of Natural Fiber/PP-HMSPP Foams: A Study of Thermal Stability and Biodegradability 339Elizabeth C. L. Cardoso, Sandra R. Scagliusi and Ademar B. Lugão 13.1 Introduction 339 13.2 Materials and Methods 342 13.3 Results and Discussion 344 13.3 Conclusions 351 Acknowledgments 351 References 351 14 Surface Functionalization through Vapor-Phase-Assisted Surface Polymerization (VASP) on Natural Materials from Agricultural By-Products 355Yoshito Andou and Haruo Nishida 14.1 Introduction 355 14.2 Surface Modification by Steam Treatment 358 14.3 Surface Modification by Compatibilizer 359 14.4 Vapor-Phase-Assisted Surface Polymerization 360 14.5 Vapor-Phase-Assisted Surface Modification of Biomass Fillers 362 14.6 Vapor-Phase Chemical Modification of Biomass Fillers 365 14.7 Green Composites Through VASP Process 368 14.8 Conclusions and Outlook 372 References 374 15 Okra Bast Fiber as Potential Reinforcement Element of Biocomposites: Can It Be the Flax of the Future? 379G.M. Arifuzzaman Khan, Nazire Deniz Yilmaz and Kenan Yilmaz 15.1 Introduction 379 15.2 Cultivation and Harvesting of Okra Plant 381 15.3 Extraction of Bast Fibers from Okra Plant 382 15.4 Composition, Morphology, and Properties of Okra Bast Fiber 383 15.5 Modification Methods of Okra Bast fiber 391 15.6 Potential Application Areas of Okra Bast Fiber-reinforced Biocomposites 398 15.7 Conclusions and Future Work 400 References 400 16 Silane Coupling Agents Used in Natural Fiber/Plastic Composites 407Yanjun Xie, Zefang Xiao, Holger Militz and Xiaolong Hao 16.1 Introduction 407 16.2 Hydrolysis of Silanes 409 16.3 Interaction with Natural Fibers 413 16.4 Interaction with Plastics 415 16.5 Summary 422 Acknowledgments 423 Abbreviations 423 References 424 17 Composites of Olefin Polymer/Natural Fibers: The Surface Modifications on Natural Fibers 431Sandra Regina Albinante, Gabriel Platenik and Luciano N. Batista 17.1 Introduction 431 17.2 Vegetable Fiber 432 17.3 Chemical Treatments 433 17.4 Mercerization 434 17.5 Acetylation Process: Way to Insert Fibers on Hydrophilic Polymers 438 17.6 Acetylation Treatment 439 17.7 Catalyst for Acetylation Process 439 17.7 Methods for Determination Acetylation 441 17.8 Weight Percentage Gain 442 17.9 Fourier Transformer Infrared Spectroscopy 442 17.10 Chemical Modification of Fiber through the Reaction with Polymer-modified Olefin 443 17.11 Other Treatments 445 17.12 Maximum Stress in Tension 448 17.13 Elongation at Break 449 17.14 Elastic Modulus 449 17.15 Impact Resistance 450 References 451 18 Surface Functionalization of Biomaterials 457Karol Kyzio³, £ukasz Kaczmarek and Agnieszka Kyzio³ 18.1 Introduction 457 18.2 Biomaterials 458 18.3 Surface Modification Technologies 466 18.4 Surface Functionalization of Metallic Biomaterials: Selected Examples 475 18.5 Surface Functionalization of Polymeric Biomaterials: Selected Examples 478 18.6 Conclusions and Future Directions 481 References 483 19 Thermal and Mechanical Behaviors of Biorenewable Fibers-Based Polymer Composites 491K. Anbukarasi and S. Kalaiselvam 19.1 Introduction 491 19.2 Classification of Natural Fibers 494 19.3 Structure of Biofiber 494 19.4 Surface Treatment of Natural Fibers 496 19.5 Hemp Fiber Composites 499 19.6 Bamboo Fiber Composites 500 19.7 Banana Fiber Composites 501 19.8 Kenaf Fiber Composites 502 19.9 Coir Fiber Composites 503 19.10 Jute Fiber Composites 504 19.11 Flax Fiber Composites 505 19.12 Date Palm Fibers Composites 506 19.13 Rice Straw Fiber Composites 506 19.14 Agava Fibers Composites 507 19.15 Sisal Fibers Composites 507 19.16 Pineapple Leaf Fiber Composites 508 19.17 Basalt Fiber Composites 508 19.18 Grewia optiva Fiber Composites 509 19.19 Luffa Fiber Composites 509 19.20 Some Other Natural Fibers Composites 512 19.21 Conclusion 514 References 515 20 Natural and Artificial Diversification of Starch 521M. Kapelko-¯eberska, A. Gryszkin, T. Ziêba and Akhilesh Vikram Singh 20.1 Introduction 521 References 535 21 Role of Radiation and Surface Modification on Biofiber for Reinforced Polymer Composites: A Review 541M. Masudul Hassan, A. Karim and Manfred H. Wagner 21.1 Introduction 541 21.2 Natural Fibers 542 21.3 Chemistry of Cellulose in NF 544 21.4 Drawback of NFs 545 21.5 Surface Modification of NFs 545 21.6 Radiation Effect on the Surface of Biofiber 548 21.7 Biocomposites 550 21.8 Hybrid Biocomposites 552 21.9 Nanofillers and Nanocomposites 554 21.10 Initiative in Product Development of NF Composite 554 21.11 Conclusion 555 Acknowledgments 556 References 556 Index 563

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Book SynopsisThis unique multidisciplinary 8-volume set focuses on the emerging issues concerning synthesis, characterization, design, manufacturing and various other aspects of composite materials from renewable materials and provides a shared platform for both researcher and industry. The Handbook of Composites from Renewable Materials comprises a set of 8 individual volumes that brings an interdisciplinary perspective to accomplish a more detailed understanding of the interplay between the synthesis, structure, characterization, processing, applications and performance of these advanced materials. The Handbook comprises 169 chapters from world renowned experts covering a multitude of natural polymers/ reinforcement/ fillers and biodegradable materials. Volume 5 is solely focused on ''Biodegradable Materials''. Some of the important topics include but not limited to: Rice husk and its composites; biodegradable composites based on thermoplastic starch and talcTable of ContentsPreface xix 1 Rice Husk and its Composites: Effects of Rice Husk Loading, Size, Coupling Agents, and Surface Treatment on Composites’ Mechanical, Physical, and Functional Properties 1A. Bilal, R.J.T. Lin and K. Jayaraman 1.1 Introduction 1 1.2 Natural Fiber-Reinforced Polymer Composites 3 1.3 Rice Husk and its Composites 5 1.4 Effects of Coupling Agents on the Properties of RH Composites 12 1.5 Summary 15 References 16 2 Biodegradable Composites Based on Thermoplastic Starch and Talc Nanoparticles 23Luciana A. Castillo, Olivia V. López, M. Alejandra García, Marcelo A. Villar and Silvia E. Barbosa 2.1 Introduction 23 2.2 Thermoplastic Starch-Talc Nanocomposites 27 2.3 Use of Talc Samples with Different Morphologies 40 2.4 Packaging Bags Based on TPS–Talc Nanocomposites Films 49 2.5 Conclusions 54 References 54 3 Recent Progress in Biocomposite of Biodegradable Polymer 61Vicente de Oliveira Sousa Neto and Ronaldo Ferreira do Nascimento 3.1 Introduction 61 3.2 Biodegradable Polymers: Natural Origin and Development 63 3.3 Polysaccharides 63 3.4 Chemical Synthesis Produced Polymer 77 3.5 Polyesters Produced by Microorganism or by Plants 83 3.6 Concluding Remarks 87 References 88 4 Microbial Polyesters: Production and Market 95Neha Patni, Yug Saraswat and Shibu G. Pillai 4.1 Introduction 95 4.2 Polyhydroxy Alkanoates 96 4.3 Bacterial Cellulose 100 4.4 Polylactic Acid or Polylactide 102 4.5 Polyglycolic Acid 102 4.6 Brief Overview of the Local and World Scenario of Bioplastics 103 4.7 Summary 103 References 104 5 Biodegradable and Bioabsorbable Materials for Osteosynthesis Applications: State-of-the-Art and Future Perspectives 109Sandra Carolina Cifuentes, Rosario Benavente, Marcela Lieblich and José Luis González-Carrasco 5.1 Introduction 109 5.2 State-of-the-Art 111 5.3 Future Perspectives 117 5.4 Conclusions 131 References 132 6 Biodegradable Polymers in Tissue Engineering 145Silvia Ioan and Luminita Ioana Buruiana 6.1 Introduction 145 6.2 Biodegradable Materials for Bone Tissue Engineering 146 6.3 Biocompatibility and Biodegradation of Polymer Networks 147 6.4 Biomaterial Reaction to Foreign Bodies 153 6.5 Design of Immunomodulatory Biomaterials 154 6.6 Applications Potential of Polyurethanes in Engineering Tissues 154 6.7 Application Potential of Polycarbonates 160 6.8 Poly(amido Amine) 164 6.9 Polyester Amine 168 6.10 Polypyrrole-based Conducting Polymers 172 6.11 Remarks and Future Directions 175 Acknowledgment 176 References 176 7 Composites Based on Hydroxyapatite and Biodegradable Polylactide 183Pau Turon, Luís J. del Valle, Carlos Alemán and Jordi Puiggalí 7.1 Introduction 183 7.2 Bone Tissues and Mineralization Processes 184 7.3 Polylactide and its Copolymers 187 7.4 Calcium Phosphate Cements Reinforced with Polylactide Fibers 188 7.5 Nanocomposites of Polylactide and Hydroxyapatite: Coupling Agents 189 7.6 PLA/HAp Scaffolds for Tissue-Engineering Applications 191 7.7 Scaffolds Constituted by Ternary Mixtures Including PLA and HAp 198 7.8 Bioactive Molecules Loaded in PLA/HAp Scaffolds 200 7.9 Hydrogels Incorporating PLA/HAp 204 7.10 Conclusions 206 References 207 8 Biodegradable Composites: Properties and Uses 215Daniel Belchior Rocha and Derval dos Santos Rosa 8.1 Introduction 215 8.2 Biodegradable Polymers Applied in Composites 217 8.3 Composites Using Matrices by Biomass Polymers 220 8.4 Composites Using Matrices by Biopolymers Synthesized from Monomers 230 8.5 Composites using matrices by biopolymers produced by microorganism 239 8.6 Conclusion 241 Acknowledgments 242 References 243 9 Development of Membranes from Biobased Materials and their Applications 251K. C. Khulbe and T. Matsuura 9.1 Introduction 251 9.2 Membranes from Biopolymer or Biomaterials 253 9.3 Summary 274 References 275 10 Green Biodegradable Composites Based on Natural Fibers 283Magdalena Wróbel-Kwiatkowska, Mateusz Kropiwnicki and Waldemar Rymowicz 10.1 Introduction 283 10.2 Plant Fibers Composition 284 10.3 Fiber Modifications 285 10.4 Composites Based on Different Plant Fibers 289 10.5 Future and Perspectives of Composites 293 10.6 Conclusions 295 References 295 11 Fully Biodegradable All-Cellulose Composites 303Fabrizio Sarasini 11.1 Introduction 303 11.2 Self-Reinforced Composites 305 11.3 All-Cellulose Composites 306 11.4 Conclusions and Future Challenges 315 References 316 12 Natural Fiber Composites with Bioderivative and/or Degradable Polymers 323Kamila Salasinska and Joanna Ryszkowska 12.1 Introduction 323 12.2 Materials 325 12.3 Methods for the Manufacture of Composites 326 12.4 Research Methodology of Plant Component and Composites 328 12.5 Test Results 332 12.6 Comparison of the Properties of Composites with Different Types of Polymer Matrices 350 12.7 Summary and Conclusive Statements 351 Acknowledgments 352 References 352 13 Synthetic Biodegradable Polymers for Bone Tissue Engineering 355Jiuhong Zhang, Zhiqiang Xie, Juan Yan and Jian Zhong 13.1 Introduction 355 13.2 Synthetic Biodegradable Polymers 356 13.3 Physicochemical Characterizations of Polymeric Scaffolds 363 13.4 Definition and Clinical Needs of Bone Tissue Engineering 365 13.5 Application of Synthetic Biodegradable Polymers in Bone Tissue Engineering 367 13.6 Summary 369 Acknowledgments 370 References 370 14 Polysaccharides as Green Biodegradable Platforms for Building-up Electroactive Composite Materials: An Overview 377Fernanda F. Simas-Tosin, Aline Grein-Iankovski, Marcio Vidotti and Izabel C. Riegel-Vidotti 14.1 Introduction 377 14.2 Main Chemical and Physical Chemical Properties of the Polysaccharides Used in the Synthesis of Electroactive Composites 379 14.3 Electroactive Materials 394 14.4 Spectroscopic Characterization of Colloidal Gum Arabic/Polyaniline and Gum Arabic/Poly(3,4-Ethylenedioxythiophene) 401 14.5 Polysaccharides/Conducting Polymer: Final overview 406 References 409 15 Biodegradable Polymer Blends and Composites from Seaweeds 419Yolanda Freile-Pelegrín and Tomás J. Madera-Santana 15.1 Introduction 419 15.2 Seaweed Resources: World Scenario 420 15.3 Seaweed Polymers with Potential Materials Applications 422 15.4 Potential Biopolymer Blends and Composites from Seaweeds 426 References 433 16 Biocomposite Scaffolds Derived from Renewable Resources for Bone Tissue Repair 439S. Dhivya and N. Selvamurugan 16.1 Introduction 439 16.2 Polysaccharide-Based Polymers 440 16.3 Glycosaminoglycans 455 16.4 Protein-Based Polymers 459 16.5 Polyesters 463 16.6 Polyhydroxyalkanoates 465 16.7 Others 466 16.8 Conclusions and Future Direction 467 Acknowledgment 468 Abbreviations 468 References 470 17 Pectin-based Composites 487Veronika Bátori, Dan Åkeson, Akram Zamani and Mohammad J. Taherzadeh 17.1 Introduction 487 17.2 Pectin 488 17.3 Biosynthesis of Pectin Polymers during Cell Differentiation 495 17.4 Production of Pectin 495 17.5 Pectin-based Biocomposites 499 17.6 Conclusions 513 References 513 18 Recent Advances in Conductive Composites Based on Biodegradable Polymers for Regenerative Medicine Applications 519Ilaria Armentano, Elena Fortunati, Luigi Torre and Josè Maria Kenny 18.1 Introduction 519 18.2 Regenerative Medicine 520 18.3 Biodegradable Polymers 521 18.4 Conductive Nanostructures 524 18.5 Polymer Nanocomposite Approach 526 18.6 Conclusions and Future Perspectives 535 References 536 19 Biosynthesis of PHAs and Their Biomedical Applications 543K.-S. Heng, Y.-F. Lee, L. Thinagaran, J.-Y. Chee, P. Murugan and K. Sudesh 19.1 Introduction 543 19.2 Genetic and Metabolic Pathway of PHA Production 545 19.3 PHA Production from Sugars 548 19.4 PHA Production from Oils 554 19.5 Exploration and Application of PHAs as Biomaterials 566 19.6 Future Perspectives 573 Acknowledgments 574 References 574 20 Biodegradable Soy Protein Isolate/Poly(Vinyl Alcohol) Packaging Films 587Jun-Feng Su 20.1 Introduction 587 20.2 Experimental 589 20.3 Results and Discussion 597 20.4 Conclusion 620 References 621 21 Biodegradability of Biobased Polymeric Materials in Natural Environments 625Sudhakar Muniyasamy and Maya Jacob John 21.1 Introduction 625 21.2 Biobased Polymers from Renewable Resources 629 21.3 Biodegradable and Compostable Polymeric Materials from Renewable Resources 632 21.4 Overview of Biodegradation Studies of Biobased Polymers in Different Environmental Conditions 640 21.5 Biodegradation Mechanisms of Biobased Polymeric Materials 645 21.6 Concluding Remarks 648 References 649

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Book SynopsisThis unique multidisciplinary 8-volume set focuses on the emerging issues concerning synthesis, characterization, design, manufacturing and various other aspects of composite materials from renewable materials and provides a shared platform for both researcher and industry. The Handbook of Composites from Renewable Materials comprises a set of 8 individual volumes that brings an interdisciplinary perspective to accomplish a more detailed understanding of the interplay between the synthesis, structure, characterization, processing, applications and performance of these advanced materials. The Handbook comprises 169 chapters from world renowned experts covering a multitude of natural polymers/ reinforcement/ fillers and biodegradable materials. Volume 6 is solely focused on the Polymeric Composites. Some of the important topics include but not limited to: Keratin as renewable material for developing polymer composites; natural and synthetic matrices;Table of ContentsPreface xxi 1 Keratin as Renewable Material to Develop Polymer Composites: Natural and Synthetic Matrices 1Flores-Hernandez C.G., Murillo-Segovia B., Martinez-Hernandez A.L. and Velasco-Santos C 1.1 Introduction 1 1.2 Keratin 2 1.2.1 Feathers 5 1.2.2 Hair and Wool 8 1.2.3 Horn 9 1.3 Natural Fibers to Reinforce Composite Materials 11 1.4 Keratin, an Environmental Friendly Reinforcement for Composite Materials 11 1.4.1 Synthetic Matrices 11 1.4.1.1 Petroleum-Based Polymers Reinforced with Chicken Feathers 13 1.4.1.2 Synthetic Matrices Reinforced with Hair or Wool 18 1.4.1.3 Synthetic Matrices Reinforced with Horn 20 1.4.2 Natural Matrices 20 1.4.2.1 Natural Matrices Reinforced with Chicken Feathers 21 1.4.2.2 Natural Matrices Reinforced with Hair or Wool 24 1.5 Conclusions 25 References 26 2 Determination of Properties in Composites of Agave Fiber with LDPE and PP Applied Molecular Simulation 31Norma-Aurea Rangel-Vazquez and Ricardo Rangel 2.1 Introduction 31 2.1.1 Lignocellulosic Materials 31 2.1.1.1 Fibers 32 2.1.1.2 Agave 33 2.1.1.3 Chemical Treatment of Fibers 34 2.1.2 Composites 35 2.1.3 Polymers 35 2.1.3.1 Polyethylene 37 2.1.3.2 Polypropylene (PP) 39 2.1.4 Molecular Modelation 39 2.1.4.1 Classification 40 2.1.4.2 Properties 42 2.2 Materials and Methods 44 2.2.1 Geometry Optimization 44 2.2.2 Structural Parameters 44 2.2.3 FTIR 45 2.2.4 Molecular Electrostatic Potential Map 45 2.3 Results and Discussions 48 2.3.1 Geometry Optimization 48 2.3.2 Deacetylation of Agave Fiber 49 2.3.3 Structural Parameters 50 2.3.4 FTIR 50 2.3.5 Molecular Electrostatic Potential Map (MESP) 54 2.4 Conclusions 54 References 55 3 Hydrogels in Tissue Engineering 59Luminita Ioana Buruiana and Silvia Ioan 3.1 Introduction 59 3.2 Classification of Hydrogels 60 3.3 Methods of Hydrogels Preparation 61 3.4 Hydrogels Characterization 63 3.4.1 Mechanical Properties 64 3.4.2 Chemical-Physical Analysis 64 3.4.3 Morphological Characterization 64 3.4.4 Swelling Behavior 65 3.4.5 Rheology Measurements 65 3.5 Hydrogels Applications in Biology and Medicine 66 3.5.1 Hydrogel Scaffolds in Tissue Engineering 66 3.5.2 Hydrogels in Drug Delivery Systems 70 3.6 Concluding Remarks 73 References 74 4 Smart Hydrogels: Application in Bioethanol Production 79Lucinda Mulko, Edith Yslas, Silvestre Bongiovanni Abel, Claudia Rivarola, Cesar Barbero and Diego Acevedo 4.1 Hydrogels 79 4.2 History of Hydrogels 80 4.3 The Water in Hydrogels 81 4.4 Classifications of Hydrogels 81 4.5 Synthesis 82 4.6 Hydrogels Synthesized by Free Radical Polymerization 83 4.7 Monomers 84 4.8 Initiators 84 4.9 Cross-Linkers 84 4.10 Hydrogel Properties 85 4.11 Mechanical Properties 87 4.12 Biocompatible Properties 87 4.13 Hydrogels: Biomedical Applications 88 4.14 Techniques and Supports for Immobilization 89 4.15 Entrapment 89 4.16 Covalent Binding 90 4.17 Cross-Linking 91 4.18 Adsorption 91 4.19 Hydrogel Applications in Bioethanol Production 92 4.20 Classification of Biofuels 92 4.21 Ethanol Properties 93 4.22 Ethanol Production 95 4.23 Feedstock Pretreatment 95 4.24 Liquefaction and Saccharification Reactions 97 4.25 Fermentation Process 97 4.26 Continuous or Discontinuous Process? 98 4.27 Simultaneous Saccharification and Fermentation (SSF) Processes 98 4.28 Yeast and Enzymes Immobilized 99 References 100 5 Principle Renewable Biopolymers and Their Biomedical Applications 107İlayda Duru, Oznur Demir Oğuz, Hayriye Oztatlı, Duygu Ceren Arıkfidan, Hatice Kaya, Elif Donmez and Duygu Ege 5.1 Collagen 107 5.2 Elastin 111 5.3 Silk Fibroin 114 5.4 Chitosan 116 5.5 Chondroitin Sulfate 119 5.6 Cellulose 121 5.7 Hyaluronic Acid 123 5.8 Poly(L-lysine) 126 References 128 6 Application of Hydrogel Biocomposites for Multiple Drug Delivery 139S.J. Owonubi, S.C. Agwuncha, E. Mukwevho, B.A. Aderibigbe, E.R. Sadiku, O.F. Biotidara and K. Varaprasad 6.1 Introduction 140 6.2 Sustained Drug Release Systems 142 6.3 Controlled Release Systems 143 6.3.1 Half-Life of the Drug Formulation 143 6.3.2 Absorption 143 6.3.3 Metabolism 143 6.3.4 Dosage Size 144 6.3.5 pH Stability and Aqueous Stability of the Drug Formulation 144 6.3.6 Barrier Co-Efficient 144 6.3.7 Stability 144 6.4 Polymeric Drug Delivery Devices 146 6.5 Multiple Drug Delivery Systems 147 6.5.1 Supramolecules and In Situ-Forming Hydrogels 149 6.5.2 Layer-By-Layer Assembly 150 6.5.3 Interpenetrating Polymer Networks (IPNs) 150 6.5.4 Application of Hydrogels for Multiple Drug Delivery 151 6.5.5 Cancer Treatments 151 6.5.6 Diabetes Treatments 152 6.6 Tissue Engineering 153 6.6.1 Self-Healing 154 6.6.2 Molecular Sensing 155 6.7 Conclusion 155 References 155 7 Non-Toxic Holographic Materials (Holograms in Sweeteners) 167Arturo Olivares-Perez 7.1 Introduction 167 7.2 Sugars as Holographic Recording Medium 168 7.2.1 Classification and Nomenclature 168 7.2.2 Monosaccharides/Glucose and Fructose 169 7.2.2.1 Glucose 169 7.2.2.2 Fructose 171 7.2.2.3 Disaccharides Sucrose 171 7.2.2.4 Polysaccharides, Pectins 174 7.2.2.5 Sweeteners Corn Syrup 175 7.3 Photosensitizers 176 7.3.1 Dyes 177 7.3.2 Dyes as Sensitizers 177 7.4 Sucrose Preparation and Film Generation 179 7.4.1 UV-Visible Spectral Analysis 180 7.4.2 Replication of Holographic Gratings is Sucrose 181 7.4.2.1 Holographic Code 181 7.4.2.2 Soft Mask 181 7.4.2.3 Thermosensitive Properties Through Mask 181 7.4.2.4 Replication 182 7.4.2.5 Diffraction Efficiency 183 7.4.3 Sucrose With Dyes 185 7.4.3.1 Sugar UV-Visible Spectral Analysis 185 7.4.3.2 Holographic Replicas 186 7.4.3.3 DE Sugar Tartrazine and Erioglaucine Dye 187 7.5 Corn Syrup 188 7.5.1 Holographic Replicas of Low and High Frequency 189 7.5.2 DE Corn Syrup 191 7.6 Hydrophobic Materials 192 7.6.1 Hydrophobic Mixture of Pectin Sucrose and Vanilla 192 7.6.2 UV-Visible Spectral Analysis 192 7.6.3 Holographic Replicas 192 7.6.4 DE Hydrophobic Films PSV 193 7.7 PSV with Dyes 194 7.7.1 UV-Visible Spectral Analysis 194 7.7.2 DE Films PSV and Erioglaucine 194 7.8 Pineapple Juice as Holographic Recording Material 195 7.8.1 Characterization of Pineapple Juice 196 7.8.2 Generation of Pineapple Films 196 7.8.3 Replication Technique 196 7.8.4 DE Pineapple Film 196 7.9 Holograms Made with Milk 198 7.9.1 Low-Fat Milk Tests 198 7.9.2 DE Milk Gratings 198 7.9.2.1 Gravity Technique 198 7.9.2.2 Spinner Technical 199 7.10 Conclusions 200 Acknowledgements 200 References 200 8 Bioplasitcizer Epoxidized Vegetable Oils–Based Poly(Lactic Acid) Blends and Nanocomposites 205Buong Woei Chieng, Nor Azowa Ibrahim and Yuet Ying Loo 8.1 Introduction 205 8.2 Vegetable Oils 207 8.3 Expoxidation of Vegetable Oils 209 8.4 Poly(lactic acid) 211 8.5 Poly(lactic acid)/Epoxidized Vegetable Oil Blends 213 8.5.1 Poly(lactic acid)/Epoxidized Palm Oil Blend 213 8.5.2 Poly(lactic acid)/Epoxidized Soybean Oil Blend 217 8.5.3 Poly(lactic acid)/Epoxidized Sunflower Oil Blend 219 8.5.4 Poly(lactic acid)/Epoxidized Jatropha Oil Blend 220 8.6 Polymer/Epoxidized Vegetable Oil Nanocomposites 223 8.7 Summary 227 References 227 9 Preparation, Characterization, and Adsorption Properties of Poly(DMAEA) – Cross-Linked Starch Gel Copolymer in Wastewater 233Sudhir Kumar Saw 9.1 Introduction 233 9.2 Experimental Procedure 237 9.2.1 Materials 237 9.2.2 Instrumentation 237 9.2.3 Preparation of Cross-Linked Starch Gel 238 9.2.4 Preparation of Poly(DMAEA) – Cross-Linked Starch Gel Graft Copolymer 238 9.2.5 Determination of Nitrogen 239 9.2.6 Experimental Process of Removal of Heavy Metal Ions 239 9.2.7 Removal of Dyes 240 9.2.8 Recovery of the Prepared Copolymer 240 9.3 Results and Discussion 240 9.3.1 Effect of pH 240 9.3.2 Effect of Extent of Grafting on Metal Removal 242 9.3.3 Effect of Adsorbent Dose Used 243 9.3.4 Effect of Treatment Time on the Metal Removal 243 9.3.5 Effect of Agitation Speed 244 9.3.6 Effect of Temperature 245 9.3.7 Recovery of Starch 247 9.3.8 Removal of Dyes 247 9.3.9 Adsorption Kinetics 248 9.3.10 Adsorption Isotherm 249 9.4 Conclusions 250 Acknowledgement 251 References 251 10 Study of Chitosan Cross-Linking Genipin Hydrogels for Absorption of Antifungal Drugs Using Molecular Modeling 255Norma Aurea Rangel–Vazquez 10.1 Introduction 255 10.1.1 Polymers 255 10.1.1.1 Properties 256 10.1.2 Natural Polymers 257 10.1.2.1 Chitosan 258 10.1.3 Hydrogels 260 10.1.3.1 Applications 261 10.1.4 Antifungals 261 10.1.4.1 Classification 261 10.1.4.2 Fluconazole 262 10.1.4.3 Voriconazole 263 10.1.4.4 Ketoconazole 263 10.1.5 Molecular Modeling 264 10.2 Methodology 265 10.2.1 Geometry Optimization (ΔG) 265 10.2.2 Bond Lengths 265 10.2.3 FTIR 267 10.2.4 MESP 269 10.3 Results and Discussions 269 10.3.1 Gibbs Free Energy 269 10.3.2 Bond Lengths 270 10.3.3 FTIR 271 10.3.4 MESP 274 10.3.5 HOMO/LUMO Orbitals 275 10.5.4 Conclusions 281 References 282 11 Pharmaceutical Delivery Systems Composed of Chitosan 285Livia N. Borgheti-Cardoso, Fabiana T.M.C. Vicentini, Marcilio S.S. Cunha Filho and Guilherme M. Gelfuso 11.1 Introduction 285 11.2 Chitosan Micro- and Nanoparticles 286 11.2.1 Oral Applications 287 11.2.2 Topical Formulations 288 11.2.3 Ocular Delivery Systems 289 11.3 Bioadhesive Chitosan Hydrogels 291 11.3.1 Ocular Gel Formulations 292 11.3.2 Topical Formulations 293 11.4 Chitosan Topical/Transdermal Films 295 11.5 Chitosan as Coating Material to Produce Lipid Capsules, Liposomes, Metallic and Magnetic Nanoparticles 296 11.6 Oral Beads Based on Chitosan for Controlled Delivery of Drugs 298 11.7 Conclusion 300 Acknowledgement 300 References 300 12 Eco-Friendly Polymers for Food Packaging 309Sweetie R. Kanatt, Shobita. R. Muppalla and S.P. Chawla 12.1 Introduction 309 12.2 Sources of Biopolymers 311 12.2.1 Polymers Extracted from Biomass 311 12.2.2 Polysaccharides 312 12.2.2.1 Starch 312 12.2.2.2 Corn Starch 313 12.2.2.3 Cassava Starch 314 12.2.2.4 Potato Starch 314 12.2.2.5 Konjac Glucomannan 314 12.2.2.6 Starch Modifications 314 12.2.3 Cellulose 315 12.2.3.1 Cellulose Derivatives 316 12.2.4 Gums 316 12.2.4.1 Guar Gum 316 12.2.4.2 Locust Bean Gum 317 12.2.4.3 Gum Arabic 318 12.2.4.4 Pectin 318 12.2.4.5 Chitin and Chitosan 319 12.2.5 Proteins 319 12.2.5.1 Zein 320 12.2.5.2 Wheat Gluten 321 12.2.5.3 Soy Protein 321 12.2.5.4 Whey Protein and Casein 321 12.2.5.5 Collagen 322 12.2.6 Lipids 322 12.2.7 Polymers Obtained from Microbial Sources 323 12.2.7.1 Agar 323 12.2.7.2 Alginate 323 12.2.7.3 Carrageenan 324 12.2.7.4 Gellan 324 12.2.7.5 Pullulan 325 12.2.7.6 Xanthan 325 12.2.7.7 Bacterial Cellulose 326 12.2.7.8 Polyhydroxyalkonates (PHA) 326 12.2.8 Polymers Synthesized from Bio-Derived Monomers 326 12.2.8.1 Polylactic Acid (PLA) 326 12.3 Properties of Biopolymer Packaging Films 327 12.3.1 Physical Properties 327 12.3.1.1 Permeability 327 12.3.1.2 Oxygen Transmission Rate (OTR) 328 12.3.1.3 Water Vapor Transmission Rate (WVTR) 329 12.3.1.4 Carbon Dioxide Transmission Rate (CO2TR) 330 12.3.2 Mechanical Properties 330 12.3.3 Thermal Properties 331 12.3.4 Degradation 332 12.3.4.1 Biodegradation 332 12.4 Composite Films 333 12.5 Bionanocomposites 335 12.6 Methods for Film Processing 335 12.6.1 Casting 336 12.6.2 Extrusion 336 12.6.3 Injection Molding 336 12.6.4 Blow Molding 337 12.6.5 Thermoforming 337 12.6.6 Foamed Products 337 12.7 Applications of Biopolymers in Food Packaging 338 12.7.1 Biodegradable Packaging Material 338 12.7.2 Active Packaging 338 12.7.3 Biopolymers as Edible Packaging 339 12.7.3.1 Edible Coating 339 12.7.3.2 Fruits and Vegetables 340 12.7.3.3 Flesh Foods 341 12.7.3.4 Seafoods 341 12.7.3.5 Meat and Meat Products 341 12.7.3.6 Eggs 341 12.7.3.7 Nuts 342 12.7.3.8 Dairy Products 342 12.7.4 Edible Films 343 12.7.4.1 Fruits and Vegetables 343 12.7.4.2 Flesh Foods 343 12.7.5 Intelligent Packaging 344 12.8 Conclusion and Future Prospects 344 References 345 13 Influence of Surface Modification on the Thermal Stability and Percentage of Crystallinity of Natural Abaca Fiber 353Basavaraju Bennehalli, Srinivasa Chikkol Venkateshappa, Rama Devi Punyamurthy, Dhanalakshmi Sampathkumar and Raghu Patel Gowdru Rangana Gowda 13.1 Introduction 353 13.2 Materials and Methods 355 13.2.1 Materials 355 13.2.2 Alkali Treatment of Abaca Fiber 355 13.2.3 Acrylic Acid Treatment of Abaca Fiber 356 13.2.4 Acetylation of Abaca Fiber 356 13.2.5 Benzoylation of Abaca Fiber 356 13.2.6 Permanganate Treatment of Abaca Fiber 356 13.2.7 Fourier Transform Infrared Spectroscopy (FTIR) 356 13.2.8 Thermogravimetric Analysis (TGA) 356 13.2.9 X-Ray Diffraction Analysis (XRD) 357 13.3 Results and Discussion 357 13.3.1 Chemical Treatment of Fibers 357 13.3.2 IR Spectra of Fibers 358 13.3.3 Thermogravimetric Analysis (TGA) 361 13.3.4 X-Ray Diffraction Analysis (XRD) 369 13.4 Conclusions 373 References 373 14 Influence of the Use of Natural Fibers in Composite Materials Assessed on a Life Cycle Perspective 377Hugo Carvalho, Ana Raposo, Ines Ribeiro, Paulo Pecas, Arlindo Silva and Elsa Henriques 14.1 Introduction 377 14.2 Composite Materials: An Overview 379 14.2.1 Composites Design 380 14.2.2 Fiber-Reinforced Composites and Natural Fibers 380 14.2.3 World Production of Natural Fibers 381 14.3 Methodology 382 14.4 Case Study: Bonnet Component 383 14.4.1 Boundary Conditions and Loading 384 14.4.2 Materials 384 14.4.3 Technical Requirements 385 14.4.4 Design Specifications 387 14.5 Life Cycle Stages 389 14.5.1 Raw Material Acquisition 389 14.5.2 Transport 389 14.5.3 Manufacturing Phase 390 14.5.4 Use Phase 391 14.5.5 End of Life Phase 391 14.6 Results 391 14.6.1 Economic Dimension Evaluation 391 14.6.2 Environmental Dimension Evaluation 392 14.6.3 Technical Results 392 14.6.4 Global Evaluation 394 14.6.4.1 Sensitivity Analysis to the Life Cycle Stages 394 14.7 Conclusion 395 References 396 15 Plant Polysaccharides Blended Ionotropically Gelled Alginate Multiple Unit Systems for Sustained Drug Release 399Dilipkumar Pal and Amit Kumar Nayak 15.1 Introduction 399 15.2 Plant Polysaccharide in Sustained Release Drug Delivery 401 15.3 Alginates and Their Ionotropic Gelation 402 15.4 Various Plant Polysaccharides-Blended Ionotropically-Gelled Alginate Microparticles/Beads 406 15.4.1 Locust Bean Bum-Alginate Blends 406 15.4.2 Gum Arabic-Alginate Blends 411 15.4.3 Tamarind Seed Polysaccharide-Alginate Blends 412 15.4.4 Okra Gum-Alginate Blends 417 15.4.5 Fenugreek Seed Mucilage-Alginate Blends 421 15.4.6 Ispaghula Husk Mucilage-Alginate Blends 423 15.4.7 Aloe Vera Gel-Alginate Blends 424 15.4.8 Sterculia Gum-Alginate Blends 425 15.4.9 Jackfruit Seed Starch-Alginate Blends 428 15.4.10 Potato Starch-Alginate Blends 430 15.5 Conclusion 431 References 431 16 Vegetable Oil-Based Polymer Composites: Synthesis, Properties and Their Applications 441Shubhalakshmi Sengupta and Dipa Ray 16.1 Introduction 441 16.2 Vegetable Oils 442 16.2.1 Composition and Structure of Vegetable Oils 442 16.2.2 Properties of Vegetable Oils 443 16.3 Vegetable Oils Used for Polymers and Composites 444 16.3.1 Synthesis of Polymeric Materials from Vegetable Oils 444 16.3.2 Modification of Vegetable Oils and Their Use in Composites 447 16.3.2.1 Epoxidized Vegetable Oils and Their Composites 447 16.3.2.2 Maleated Vegetable Oils and Their Composites 454 16.3.3 Cationic Polymerization of Vegetable Oils and Their Composites 460 16.4 Free Radical Polymerization of Vegetable Oils and Their Composites 465 16.5 Application Possibilities and Future Directions 465 References 466 17 Applications of Chitosan Derivatives in Wastewater Treatment 471Taslim U. Rashid, Md. Sazedul Islam, Sadia Sharmeen, Shanta Biswas, Asaduz Zaman, M. Nuruzzaman Khan, Abul K. Mallik, Papia Haque and Mohammed Mizanur Rahman 17.1 Introduction 471 17.2 Chitin and Chitosan 473 17.2.1 Sources of Chitin and Chitosan 474 17.2.2 Extraction of Chitosan 474 17.2.3 Properties of Chitosan 475 17.2.3.1 Degradation 477 17.2.3.2 Molecular Weight 477 17.2.3.3 Solvent Properties 477 17.2.3.4 Mechanical Properties 477 17.2.3.5 Adsorption 478 17.2.3.6 Cross-Linking Properties of Chitosan 478 17.2.3.7 Antioxidant Properties 479 17.2.4 Applications of Chitosan 480 17.3 Chitosan Derivatives in Wastewater Treatment 481 17.3.1 Carboxymethyl-Chitosan (CMC) 481 17.3.2 Ethylenediaminetetraaceticacid (EDTA) and Diethylenetriaminepentaacetic Acid (DTPA) Modified Chitosan 483 17.3.3 Triethylene-Tetramine Grafted Magnetic Chitosan (Fe3O4-TETA-CMCS) 484 17.3.4 Carboxymethyl-Polyaminate Chitosan (DETA-CMCHS) 486 17.3.5 Tetraethylenepentamine (TEPA) Modified Chitosan (TEPA-CS) 487 17.3.6 Ethylenediamine Modified Chitosan (EDA-CS) 488 17.3.7 Epichlorohydrin Cross-Linked Succinyl Chitosan (SCCS) 489 17.3.8 N-(2 -Hydroxy-3 Mercaptopropyl)-Chitosan 490 17.3.9 Epichlorohydrin Cross-Linked Chitosan (ECH-Chitosan) 490 17.3.10 Quaternary Chitosan Salt (QCS) 492 17.3.11 Magnetic Chitosan-Isatin Schiff ’s Base Resin (CSIS) 492 17.3.12 Chitosan-Fe(III) Hydrogel 493 17.4 Adsorption of Heavy Metals on Chitosan Composites from Wastewater 493 17.4.1 α-Fe2O3 impregnated Chitosan Beads With As(III) as Imprinted Ions 493 17.4.2 Chitosan/Cellulose Composites 494 17.4.3 Chitosan/Clinoptilolite Composite 495 17.4.4 Chitosan/Sand Composite 496 17.4.5 Chitosan/Bentonite Composite 496 17.4.6 Chitosan/Cotton Fiber 497 17.4.7 Magnetic Thiourea-Chitosan Imprinted Ag+ 498 17.4.8 Nano-Hydroxyapatite Chitin/Chitosan Hybrid Biocomposites 498 17.5 Adsorption of Dyes on Chitosan Composites from Wastewater 499 17.5.1 Fe2O3/Cross-Linked Chitosan Adsorbent 499 17.5.2 Chitosan-Lignin Composite 500 17.5.3 Chitosan–Polyaniline/ZnO Hybrid Composite 501 17.5.4 Coalesced Chitosan Activated Carbon Composite 502 17.5.5 Chitosan/Clay Composite 502 17.6 Conclusion 504 References 504 18 Novel Lignin-Based Materials as Products for Various Applications 519Łukasz Klapiszewski and Teofil Jesionowski 18.1 Lignin – A General Overview 519 18.1.1 A Short History 519 18.1.2 Synthesis and Structural Aspects 521 18.1.3 Types of Lignin 523 18.1.4 Applications of Lignin 528 18.2 Lignin/Silica-Based Hybrid Materials 531 18.3 Combining of Lignin and Chitin 535 18.4 Lignin-Based Products as Functional Materials 540 References 543 19 Biopolymers from Renewable Resources and Thermoplastic Starch Matrix as Polymer Units of Multi–Component Polymer Systems for Advanced Applications 555Carmen–Alice Teacă and Ruxanda Bodirlău 19.1 Introduction 555 19.2 Thermoplastic Starch Matrix and its Application for Advanced Composite Materials 557 19.3 Biopolymers from Sustainable Renewable Sources 558 19.3.1 Chitin 558 19.3.2 Wheat Straw 559 19.3.3 Spruce Bleached Kraft Pulp 559 19.4 Thermoplastic Starch as Polymer Matrix and Biopolymers from Renewable Resources for Composite Materials 560 19.4.1 Obtainment 560 19.4.1.1 Materials 561 19.4.1.2 Preparation of Composites Based on Plasticized Starch and Biopolymers with Addition of Vegetal Fillers 561 19.4.2 Investigation Methods and Properties 562 19.4.2.1 FTIR Spectroscopy Analysis 562 19.4.2.2 Water Uptake Measurements 563 19.4.2.3 Optical Properties 567 19.4.2.4 Evaluation of the Fillers’ Particle Size 570 19.5 Conclusions 570 Acknowledgements 572 References 572 20 Chitosan Composites: Preparation and Applications in Removing Water Pollutants 577Mohammad Reza Ganjali, Morteza Rezapour, Farnoush Faridbod and Parviz Norouzi 20.1 Introduction to Chitosan 577 20.1.1 Other Derivatives of Chitin 580 20.1.2 Properties of Chitosan 580 20.1.3 Modification and Derivatization of Chitosan 581 20.2 Chitosan Composites 583 20.2.1 Activated Clay-Chitosan (ACC) Composites 583 20.2.1.1 Attapulgite Clay-Nanocomposite 583 20.2.1.2 Composites of Bentonite, Montmorillonite, and Other Types of Clay 584 20.2.2 Alginate-Chitosan (AC) Composites 589 20.2.3 Cellulose-Chitosan (CC) Composites 589 20.2.3.1 Cotton Fiber-Chitosan Composites 591 20.2.4 Ceramic Alumina-Chitosan Composites 592 20.2.5 Hydroxyapatite-Chitosan Composites 596 20.3 Palm Oil Ash-Chitosan Composites 598 20.4 Perlite-Chitosan Composites 598 20.5 Polymer-Chitosan Composites 599 20.5.1 Polyurethane-Chitosan Composites 599 20.5.2 Polyvinyl Alcohol-Chitosan Composites 602 20.5.3 Polyacrylamide-Chitosan Composites 605 20.5.4 Polymethylmethacrylate-Chitosan Composites 607 20.5.5 Poly(methacrylic acid)-Chitosan Composites 611 20.5.6 Polyvinyl Chloride-Chitosan Composites 612 20.5.7 Molecular Imprinted-Chitosan Composites 613 20.6 Sand-Chitosan Composites 619 20.7 Magnetic Nano-Adsorbents or Micro-Adsorbent 619 20.7.1 Chitosan-Based Magnetic Particles 620 20.7.2 Modified-Chitosan or Chitosan-Polymer Based Magnetic Composites 627 20.7.3 Magnetic Chitosan-Carbon Composites 645 20.7.4 Magnetic Composites of Chitosan with Inorganic Compounds 649 References 652 21 Recent Advances in Biopolymer Composites for Environmental Issues 673Mazhar Ul Islam, Shaukat Khan, Muhammad Wajid Ullah and Joong Kon Park 21.1 Introduction 673 21.2 Historical Background 674 21.3 Some Important Biopolymers 677 21.3.1 Bio-Cellulose 678 21.3.2 Xanthan and Dextran 679 21.3.3 Poly(hydroxyalkanoates) 680 21.3.4 Polylactide 680 21.3.5 Poly(trimethylene terephthalate) 681 21.4 Biopolymer Composites 681 21.5 Biodegradability of Biopolymers: An Important Feature for Addressing Environmental Concerns 682 21.6 Environmental Aspects of Biopolymers and Biopolymer Composites 684 21.6.1 Catalytic Degradation of Contaminants 684 21.6.2 Adsorption of Pollutants 685 21.6.3 Magnetic Composites 686 21.6.4 Pollutant Sensors 686 21.7 Future Prospects 686 Acknowledgement 687 References 687 Index 693

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Book SynopsisThis unique multidisciplinary 8-volume set focuses on the emerging issues concerning synthesis, characterization, design, manufacturing and various other aspects of composite materials from renewable materials and provides a shared platform for both researcher and industry. The Handbook of Composites from Renewable Materials comprises a set of 8 individual volumes that brings an interdisciplinary perspective to accomplish a more detailed understanding of the interplay between the synthesis, structure, characterization, processing, applications and performance of these advanced materials. The Handbook comprises 169 chapters from world renowned experts covering a multitude of natural polymers/ reinforcement/ fillers and biodegradable materials. Volume 8 is solely focused on the Nanocomposites: Advanced Applications. Some of the important topics include but not limited to: Virgin and recycled polymers applied to advanced nanocomposites; biodegrTable of ContentsPreface xxi 1 Virgin and Recycled Polymers Applied to Advanced Nanocomposites 1Luis Claudio Mendes and Sibele Piedade Cestari 1.1 Introduction 1 References 12 2 Biodegradable Polymer–Carbon Nanotube Composites for Water and Wastewater Treatments 15Geoffrey S. Simate 2.1 Introduction 15 2.2 Synthesis of Biodegradable Polymer–Carbon Nanotube Composites 17 2.2.1 Introduction 17 2.2.2 Starch–Carbon Nanotube Composites 17 2.2.3 Cellulose–Carbon Nanotube Composites 18 2.2.4 Chitosan–Carbon Nanotubes Composites 20 2.3 Applications of Biodegradable Polymer–Carbon Nanotube Composites in Water and Wastewater Treatments 23 2.3.1 Removal of Heavy Metals 23 2.3.2 Removal of Organic Pollutants 26 2.4 Concluding Remarks 27 References 27 3 Eco-Friendly Nanocomposites of Chitosan with Natural Extracts, Antimicrobial Agents, and Nanometals 35Iosody Silva-Castro, Pablo Martín-Ramos, Petruta Mihaela Matei, Marciabela Fernandes-Correa, Salvador Hernández-Navarro and Jesús Martín-Gil 3.1 Introduction 35 3.2 Properties and Formation of Chitosan Oligosaccharides 37 3.3 Nanomaterials from Renewable Materials 39 3.3.1 Chitosan Combined with Biomaterials 39 3.3.2 Chitosan Cross-Linked with Natural Extracts 41 3.3.3 Chitosan Co-Polymerized with Synthetic Species 42 3.4 Synthesis Methods for Chitosan-Based Nanocomposites 44 3.4.1 Biological Methods 44 3.4.2 Physical Methods 45 3.4.3 Chemical Methods 47 3.5 Analytical Techniques for the Identification of the Composite Materials 48 3.6 Advanced Applications of Bionanomaterials Based on Chitosan 49 3.6.1 Antimicrobial Applications 50 3.6.2 Biomedical Applications 51 3.6.2.1 Antimicrobial Activity of Wound Dressings 51 3.6.2.2 Drug Delivery 51 3.6.2.3 Tissue Engineering 51 3.6.3 Food-Related Applications 52 3.6.4 Environmental Applications 52 3.6.4.1 Metal Absorption 52 3.6.4.2 Wastewater Treatment 52 3.6.4.3 Agricultural Crops 53 3.6.5 Applications in Heritage Preservation 53 3.7 Conclusions 54 Acknowledgments 55 References 55 4 Controllable Generation of Renewable Nanofibrils from Green Materials and Their Application in Nanocomposites 61Jinyou Lin, Xiaran Miao, Xiangzhi Zhang and Fenggang Bian 4.1 Introduction 61 4.2 Generation of CNF from Jute Fibers 63 4.2.1 Experimental Section 63 4.2.2 Results and Discussion 64 4.2.3 Short Summary 71 4.3 Controllable Generation of CNF from Jute Fibers 72 4.3.1 Experimental Section 73 4.3.2 Results and Discussion 74 4.3.3 Short Summary 86 4.4 CNF Generation from Other Nonwood Fibers 86 4.4.1 Experiments Details 86 4.4.1 Results and Discussion 88 4.4.3 Summary 96 4.5 Applications in Nanocomposites 97 4.5.1 CNF-Reinforced Polymer Composite 97 4.5.2 Surface Coating as Barrier 100 4.5.3 Assembled into Microfiber and Film 101 4.6 Conclusions and Perspectives 102 Acknowledgments 103 References 103 5 Nanocellulose and Nanocellulose Composites: Synthesis, Characterization, and Potential Applications 109Ming-Guo Ma, Yan-Jun Liu and Yan-Yan Dong 5.1 Introduction 109 5.2 Nanocellulose 110 5.3 Nanocellulose Composites 117 5.3.1 Hydrogels Based on Nanocellulose Composites 117 5.3.2 Aerogels Based on Nanocellulose Composites 120 5.3.3 Electrode Materials Based on Nanocellulose Composites 124 5.3.4 Photocatalytic Materials Based on Nanocellulose Composites 124 5.3.5 Antibacterial Materials Based on Nanocellulose Composites 125 5.3.6 Sustained Release Applications Based on Nanocellulose Composites 125 5.3.7 Sensors Based on the Nanocellulose Composites 127 5.3.8 Mechanical Properties 127 5.3.9 Biodegradation Properties 128 5.3.10 Virus Removal 129 5.3.11 Porous Materials 129 5.4 Summary 130 Acknowledgments 131 References 131 6 Poly(Lactic Acid) Biopolymer Composites and Nanocomposites for Biomedicals and Biopackaging Applications 135S.C. Agwuncha, E.R. Sadiku, I.D. Ibrahim, B.A. Aderibigbe, S.J. Owonubi O. Agboola, A. Babul Reddy, M. Bandla, K. Varaprasad, B.L. Bayode and S.S. Ray 6.1 Introduction 135 6.2 Preparations of PLA 137 6.3 Biocomposite 138 6.4 PLA Biocomposites 139 6.5 Nanocomposites 140 6.6 PLA Nanocomposites 140 6.7 Biomaterials 141 6.8 PLA Biomaterials 142 6.9 Processing Advantages of PLA Biomaterials 143 6.10 PLA as Packaging Materials 145 6.11 Biomedical Application of PLA 146 6.12 Medical Implants 146 6.13 Some Clinical Applications of PLA Devices 147 6.13.1 Fibers 147 6.13.2 Meshes 149 6.13.3 Bone Fixation Devices 150 6.13.4 Stress-Shielding Effect 151 6.13.5 Piezoelectric Effect 151 6.13.6 Screws, Pins, and Rods 152 6.13.7 Plates 153 6.13.8 Microspheres, Microcapsules, and Thin Coatings 154 6.14 PLA Packaging Applications 155 6.15 Conclusion 156 References 157 7 Impact of Nanotechnology on Water Treatment: Carbon Nanotube and Graphene 171Mohd Amil Usmani, Imran Khan, Aamir H. Bhat and M.K. Mohamad Haafiz 7.1 Introduction 171 7.2 Threats to Water Treatment 173 7.3 Nanotechnology in Water Treatment 173 7.3.1 Nanomaterials for Water Treatment 175 7.3.2 Nanomaterials and Membrane Filtration 176 7.3.3 Metal Nanostructured Materials 178 7.3.4 Naturally Occurring Materials 179 7.3.5 Carbon Nano Compounds 180 7.3.5.1 Carbon Nanotube Membranes for Water Purification 181 7.3.5.2 Carbon Nanotubes as Catalysts or Co-Catalysts 185 7.3.5.3 Carbon Nanotubes in Photocatalysis 186 7.3.5.4 Carbon Nanotube Filters as Anti-Microbial Materials 188 7.3.5.5 Carbon Nanotube Membranes for Seawater Desalination 191 7.4 Polymer Nanocomposites 192 7.4.1 Graphene-Based Nanomaterials for Water Treatment Membranes 192 7.4.2 Dendrimers 193 7.5 Global Impact of Nanotechnology and Human Health 195 7.6 Conclusions 196 Acknowledgments 196 References 197 8 Nanomaterials in Energy Generation 207Paulraj Manidurai and Ramkumar Sekar 8.1 Introduction 207 8.1.1 Increasing of Surface Energy and Tension 209 8.1.2 Decrease of Thermal Conductivity 209 8.1.3 The Blue Shift Effect 210 8.2 Applications of Nanotechnology in Medicine and Biology 211 8.3 In Solar Cells 211 8.3.1 Dye-Sensitized Solar Cell 212 8.3.2 Composites from Renewable Materials for Photoanode 213 8.3.3 Composites from Renewable Materials for Electrolyte 214 8.3.4 Composites from Renewable Materials for Organic Solar Cells 215 8.4 Visible-Light Active Photocatalyst 216 8.5 Energy Storage 217 8.5.1 Thermal Energy Storage 217 8.5.2 Electrochemical Energy Storage 217 8.6 Biomechanical Energy Harvest and Storage Using Nanogenerator 218 8.7 Nanotechnology on Biogas Production 220 8.7.1 Impact of Metal Oxide Nanoadditives on the Biogas Production 223 8.8 Evaluation of Antibacterial and Antioxidant Activities Using Nanoparticles 223 8.8.1 Antibacterial Activity 223 8.8.2 Antioxidant Activity 224 8.9 Conclusion 224 References 224 9 Sustainable Green Nanocomposites from Bacterial Bioplastics for Food-Packaging Applications 229Ana M. Díez-Pascual 9.1 Introduction 229 9.2 Polyhydroxyalkanoates: Synthesis, Structure, Properties, and Applications 231 9.2.1 Synthesis 231 9.2.2 Structure 232 9.2.3 Properties 233 9.2.4 Applications 234 9.3 ZnO Nanofillers: Structure, Properties, Synthesis, and Applications 235 9.3.1 Structure 235 9.3.2 Properties 235 9.3.3 Synthesis 236 9.3.4 Applications 237 9.4 Materials and Nanocomposite Processing 239 9.5 Characterization of PHA-Based Nanocomposites 239 9.5.1 Morphology 239 9.5.2 Crystalline Structure 241 9.5.3 FTIR Spectra 242 9.5.4 Crystallization and Melting Behavior 243 9.5.5 Thermal Stability 244 9.5.6 Dynamic Mechanical Properties 245 9.5.7 Static Mechanical Properties 247 9.5.8 Barrier Properties 249 9.5.9 Migration Properties 250 9.5.10 Antibacterial Properties 251 9.6 Conclusions and Outlook 253 References 253 10 PLA Nanocomposites: A Promising Material for Future from Renewable Resources 259Selvaraj Mohana Roopan, J. Fowsiya, D. Devi Priya and G. Madhumitha 10.1 Introduction 259 10.1.1 Nanotechnology 259 10.1.2 Nanocomposites 260 10.2 Biopolymers 260 10.2.1 Structural Formulas of Few Biopolymers 261 10.2.2 Polylactide Polymers 261 10.3 PLA Production 262 10.3.1 PLA Properties 263 10.3.1.1 Rheological Properties 263 10.3.1.2 Mechanical Properties 263 10.4 PLA-Based Nanocomposites 264 10.4.1 Preparation of PLA Nanocomposites 264 10.4.2 Recent Research on PLA Nanocomposites 264 10.4.3 Application of PLA Nanocomposites 265 10.5 PLA Nanocomposites 265 10.5.1 PLA/Layered Silicate Nanocomposite 266 10.5.2 PLA/Carbon Nanotubes Nanocomposites 268 10.5.3 PLA/Starch Nanocomposites 268 10.5.4 PLA/Cellulose Nanocomposites 270 10.6 Conclusion 271 References 271 11 Biocomposites from Renewable Resources: Preparation and Applications of Chitosan–Clay Nanocomposites 275A. Babul Reddy, B. Manjula, T. Jayaramudu, S.J. Owonubi, E.R. Sadiku, O. Agboola, V. Sivanjineyulu and Gomotsegang F. Molelekwa 11.1 Introduction 276 11.2 Structure, Properties, and Importance of Chitosan and its Nanocomposites 278 11.3 Structure, Properties, and Importance of Montmorillonite 283 11.4 Chitosan–Clay Nanocomposites 284 11.5 Preparation Chitosan–Clay Nanocomposites 286 11.6 Applications of Chitosan–Clay Nanocomposites 290 11.6.1 Food-Packaging Applications 290 11.6.2 Electroanalytical Applications 291 11.6.3 Tissue-Engineering Applications 292 11.6.4 Electrochemical Sensors Applications 292 11.6.5 Wastewater Treatment Applications 293 11.6.6 Drug Delivery Systems 294 11.7 Conclusions 295 Acknowledgment 296 References 296 12 Nanomaterials: An Advanced and Versatile Nanoadditive for Kraft and Paper Industries 305Nurhidayatullaili Muhd Julkapli, Samira Bagheri and Negar Mansouri 12.1 An Overview: Paper Industries 305 12.1.1 Manufacturing: Paper Industries 306 12.1.2 Nanotechnology 306 12.1.3 Nanotechnology: Paper Industries 307 12.2 Nanobleaching Agents: Paper Industries 307 12.2.1 Nano Calcium Silicate Particle 307 12.3 Nanosizing Agents: Paper Industries 308 12.3.1 Nanosilica/Hybrid 308 12.3.2 Nano Titanium Oxide/Hybrid 308 12.4 Nano Wet/Dry Strength Agents: Paper Industries 309 12.4.1 Nanocellulose 309 12.5 Nanopigment: Paper Industries 311 12.5.1 Nanokaolin 312 12.5.2 Nano ZnO/Hybrid 312 12.5.3 Nanocarbonate 313 12.6 Nanoretention Agents: Paper Industries 313 12.6.1 Nanozeolite 313 12.6.2 Nano TiO2 313 12.7 Nanomineral Filler: Paper Industries 314 12.7.1 Nanoclay 315 12.7.2 Nano Calcium Carbonate 315 12.7.3 Nano TiO2/Hybrid 315 12.8 Nano Superconductor Agents: Paper Industries 315 12.8.1 Nano ZnO 315 12.9 Nanodispersion Agents: Paper Industries 316 12.9.1 Nanopolymer 316 12.10 Certain Challenges Associated with Nanoadditives 317 12.11 Conclusion and Future Prospective 317 Acknowledgments 318 Conflict of Interests 318 References 318 13 Composites and Nanocomposites Based on Polylactic Acid 327Mihai Cosmin Corobea, Zina Vuluga, Dorel Florea, Florin Miculescu and Stefan Ioan Voicu 13.1 Introduction 327 13.2 Obtaining Composites and Nanocomposite Based on PLA 329 13.2.1 Obtaining-Properties Aspects for Composites Based on PLA 332 13.2.2 Obtaining-Properties Aspects for Nanocomposite Based on PLA 336 13.2.3 Applications 351 13.3 Conclusions 352 Acknowledgment 353 References 353 14 Cellulose-Containing Scaffolds Fabricated by Electrospinning: Applications in Tissue Engineering and Drug Delivery 361Alex López-Córdoba, Guillermo R. Castro and Silvia Goyanes 14.1 Introduction 361 14.2 Cellulose: Structure and Major Sources 362 14.3 Cellulose Nanofibers Fabricated by Electrospinning 364 14.3.1 Electrospinning Set-Up 364 14.3.2 Modified Electrospinning Processes 365 14.3.3 Electrospinnability of Cellulose and its Derivatives 366 14.4 Cellulose-Containing Nanocomposite Fabricated by Electrospinning 369 14.4.1 Electrospun Nanocomposites Reinforced with Nanocellulosic Materials 370 14.4.2 Electrospun Nanocomposites Based on Blends of Cellulose or its Derivatives with Nanoparticles 370 14.4.3 Electrospun Nanocomposites Based on Cellulose/Polymer Blends 373 14.4.4 Electrospun All-Cellulose Composites 374 14.5 Applications of Cellulose-Containing Electrospun Scaffolds in Tissue Engineering 375 14.6 Cellulose/Polymer Electrospun Scaffolds for Drug Delivery 379 14.7 Concluding Remarks and Future Perspectives 382 Acknowledgments 382 References 382 15 Biopolymer-Based Nanocomposites for Environmental Applications 389Ibrahim M. El-Sherbiny and Isra H. Ali 15.1 Introduction 389 15.1.1 Classification of Biopolymers According to Their Origin 390 15.1.2 Classification of Biopolymers According to Their Structure 390 15.1.3 Biopolymers as Promising Eco-Friendly Materials 390 15.2 Biopolymers: Chemistry and Properties 391 15.2.1 Polysaccharides 391 15.2.1.1 Starch 391 15.2.1.2 Cellulose 393 15.2.1.3 Chitin 395 15.2.2 Alginate 397 15.2.2.1 Origin 397 15.2.3 Proteins 398 15.2.3.1 Albumin 398 15.2.3.2 Collagen 398 15.2.3.3 Gelatin 399 15.2.3.4 Silk Proteins 399 15.2.3.5 Keratin 400 15.2.4 Microbial Polyesters 400 15.2.4.1 Polyhydroxylalkanoates 400 15.3 Preparation Techniques of Polymer Nanocomposites 400 15.3.1 Direct Compounding 400 15.3.2 In Situ Synthesis 401 15.3.3 Other Techniques 402 15.3.3.1 Electrospinning 403 15.3.3.2 Self-Assembly 403 15.3.3.3 Phase Separation 403 15.3.3.4 Template Synthesis 403 15.4 Characterization of Polymer Nanocomposites 403 15.5 Environmental Application of Biopolymers-Based Nanocomposites 404 15.5.1 Pollutants Removal: Catalytic and Redox Degradation 404 15.5.1.1 Semiconductor Nanoparticles 405 15.5.1.2 Zero-Valent Metals Nanoparticles 405 15.5.1.3 Bimetallic Nanoparticles 406 15.5.2 Pollutants Removal: Adsorption 406 15.5.3 Pollutants Sensing 407 15.5.4 Biopolymers-Based Nanocomposites in Green Chemistry 407 15.6 Conclusion and Future Aspects 409 References 409 16 Calcium Phosphate Nanocomposites for Biomedical and Dental Applications: Recent Developments 423Andy H. Choi and Besim Ben-Nissan 16.1 Introduction 423 16.2 Hydroxyapatite 426 16.3 Calcium Phosphate-Based Nanocomposite Coatings 428 16.3.1 Collagen 428 16.3.2 Chitosan 429 16.3.3 Liposomes 430 16.3.4 Synthetic Polymers 430 16.4 Calcium Phosphate-Based Nanocomposite Scaffolds for Tissue Engineering 431 16.4.1 Calcium Phosphate–Chitosan Nanocomposites 433 16.4.2 Calcium Phosphate–Collagen Nanocomposites 434 16.4.3 Calcium Phosphate–Silk Fibroin Nanocomposites 436 16.4.4 Calcium Phosphate–Cellulose Nanocomposites 437 16.4.5 Calcium Phosphate–Synthetic Polymer Nanocomposites 437 16.5 Calcium Phosphate-Based Nanocomposite Scaffolds for Drug Delivery 438 16.6 Concluding Remarks 443 References 444 17 Chitosan–Metal Nanocomposites: Synthesis, Characterization, and Applications 451Vinod Saharan, Ajay Pal, Ramesh Raliya and Pratim Biswas 17.1 Introduction 451 17.2 Chitosan: A Promising Biopolymer 452 17.2.1 Degree of Deacetylation 453 17.2.2 Chitosan Depolymerization 453 17.3 Chitosan-Based Nanomaterials 454 17.3.1 Synthesis of Chitosan-Based Nanomaterials 455 17.3.1.1 Ionic Gelation Method 455 17.4 Chitosan–Metal Nanocomposites 456 17.4.1 Chitosan–Zn Nanocomposite 456 17.4.2 Chitosan–Cu Nanocomposite 456 17.4.3 Application of Cu and Zn–Chitosan–Cu Nanocomposite 459 17.5 Other Natural Biopolymer in Comparison with Chitosan 461 17.6 Conclusion 462 References 462 18 Multicarboxyl-Functionalized Nanocellulose/Nanobentonite Composite for the Effective Removal and Recovery of Uranium (VI), Thorium (IV), and Cobalt (II) from Nuclear Industry Effluents and Sea Water 465T.S. Anirudhan and J.R. Deepa 18.1 Introduction 465 18.2 Materials and Methods 468 18.2.1 Materials 468 18.2.2 Equipment and Methods of Characterization 468 18.2.3 Preparation of Adsorbent 468 18.2.4 Adsorption Experiments 469 18.2.5 Desorption Experiments 470 18.2.6 Grafting Density 470 18.2.7 Determination of Functional Groups 470 18.2.8 Point of Zero Charge 471 18.3 Results and Discussion 471 18.3.1 FTIR Analysis 471 18.3.2 XRD Analysis 473 18.3.3 Point of Zero Charge, Degree of Grafting, and –COOH Determination 474 18.3.4 Thermogravimetric Analysis 475 18.3.5 Effect of pH on Metal Ions Adsorption 475 18.3.6 Adsorption Kinetics 477 18.3.7 Adsorption Isotherm 479 18.3.8 Adsorption Thermodynamics 480 18.3.9 Reuse of the Adsorbent 481 18.3.10 Test of the Adsorbent with Nuclear Industry Wastewater and Sea Water 482 18.4 Conclusions 483 Acknowledgments 483 References 483

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Book SynopsisShowcases the highly beneficial features arising from the presence of main group elements in organic materials, for the development of more sophisticated, yet simple advanced functional materials Functional organic materials are already a huge area of academic and industrial interest for a host of electronic applications such as Organic Light-Emitting Diodes (OLEDs), Organic Photovoltaics (OPVs), Organic Field-Effect Transistors (OFETs), and more recently Organic Batteries. They are also relevant to a plethora of functional sensory applications. This book provides an in-depth overview of the expanding field of functional hybrid materials, highlighting the incredibly positive aspects of main group centers and strategies that are furthering the creation of better functional materials. Main Group Strategies towards FunctionalHybrid Materials features contributions from top specialists in the field, discussing the molecular, supramolecular and polymeric materials and applications of borTable of ContentsList of Contributors xv Preface xix 1 Incorporation of Boron into π-Conjugated Scaffolds to Produce Electron-Accepting π-Electron Systems 1Atsushi Wakamiya 1.1 Introduction 1 1.2 Boron-Containing Five-Membered Rings: Boroles and Dibenzoboroles 2 1.3 Annulated Boroles 8 1.4 Boron-Containing Seven-Membered Rings: Borepins 11 1.5 Boron-Containing Six-Membered Rings: Diborins 14 1.6 Planarized Triphenylboranes and Boron-Doped Nanographenes 17 1.7 Conclusion and Outlook 21 References 22 2 Organoborane Donor–Acceptor Materials 27Sanjoy Mukherjee and Pakkirisamy Thilagar 2.1 Organoboranes: Form and Functions 27 2.2 Linear D-A Systems 29 2.3 Non-conjugated D-A Organoboranes 32 2.4 Conjugated Nonlinear D-A Systems 33 2.5 Polymeric Systems 36 2.6 Cyclic D-A Systems: Macrocycles and Fused-Rings 39 2.7 Conclusions and Outlook 43 References 43 3 Photoresponsive Organoboron Systems 47Soren K. Mellerup and Suning Wang 3.1 Introduction 47 3.1.1 Four-Coordinate Organoboron Compounds for OLEDs 47 3.1.2 Photochromism 49 3.2 Photoreactivity of (ppy)BMes2 and Related Compounds 50 3.2.1 Photochromism of (ppy)BMes2 50 3.2.2 Mechanism 51 3.2.3 Derivatizing (ppy)BMes2: Impact of Steric and Electronic Factors on Photochromism 52 3.2.3.1 Substituents on the ppy Backbone 52 3.2.3.2 Aryl Groups on Boron: Steric versus Electronic Effect 54 3.2.3.3 π-Conjugation and Heterocyclic Backbones 56 3.2.3.4 Impact of Different Donors 58 3.2.3.5 Polyboryl Species 60 3.3 Photoreactivity of BN-Heterocycles 62 3.3.1 BN-Isosterism and BN-Doped Polycyclic Aromatic Hydrocarbons (PAHs) 62 3.3.2 Photoelimination of (2-Benzylpyridyl)BMes2 62 3.3.3 Mechanism 64 3.3.4 Scope of Photoelimination: The Chelate Backbone 65 3.3.5 Strategies of Enhancing ΦPE: Metalation and Substituents on Boron 66 3.4 New Photochromism of BN-Heterocycles 68 3.4.1 Photochromism of (2-Benzylpyridyl)BMesF 2 and Related Compounds 68 3.4.2 Mechanism 70 3.5 Exciton Driven Elimination (EDE): In situ Fabrication of OLEDs 70 3.6 Summary and Future Prospects 73 References 74 4 Incorporation of Group 13 Elements into Polymers 79Yi Ren and Frieder Jäkle 4.1 Introduction 79 4.2 Tricoordinate Boron in Conjugated Polymers 80 4.3 Tetracoordinate Boron Chelate Complexes in Polymeric Materials 87 4.3.1 N-N Boron Chelates 88 4.3.2 N-O Boron Chelates 91 4.3.3 N-C Boron Chelates 92 4.4 Polymeric Materials with B-P and B-N in the Backbone 92 4.5 Polymeric Materials Containing Borane and Carborane Clusters 97 4.6 Polymeric Materials Containing Higher Group 13 Elements 101 4.7 Conclusions 105 Acknowledgements 106 References 106 5 Tetracoordinate Boron Materials for Biological Imaging 111Christopher A. DeRosa and Cassandra L. Fraser 5.1 Introduction 111 5.1.1 Introduction to Luminescence 111 5.1.2 Tetracoordinate Boron Dye Scaffolds 113 5.2 Small Molecule Fluorescence Imaging Agents 114 5.2.1 Bright Fluorophores 116 5.2.2 Solvatochromophores 117 5.2.3 Molecular Motions of Boron Dyes 118 5.2.3.1 Molecular Rotors 121 5.2.3.2 Turn-On Probes 121 5.3 Polymer Conjugated Materials 124 5.3.1 Dye–Polymer Systems 124 5.3.2 Oxygen-Sensing Polymers 126 5.3.3 Energy Transfer in Polymers 129 5.3.4 Conjugated Polymers 130 5.3.5 Aggregation-Induced Emission Polymers 130 5.4 Conclusion and Future Outlook 133 References 133 6 Advances and Properties of Silanol-Based Materials 141Rudolf Pietschnig 6.1 Introduction 141 6.2 Preparation 141 6.3 Reactivity 143 6.3.1 Adduct Formation 143 6.3.2 Metallation 145 6.3.3 Condensation 146 6.4 Properties and Application 148 6.4.1 Surface Modification 148 6.4.2 Catalysis 154 6.4.3 Bioactivity 155 6.4.3.1 Monosilanols 155 6.4.3.2 Silanediols 156 6.4.3.3 Silanetriols 157 6.4.4 Supramolecular Assembly 158 References 159 7 Silole-Based Materials in Optoelectronics and Sensing 163Masaki Shimizu 7.1 Introduction 163 7.2 Basic Aspects of Silole-Based Materials 164 7.3 Silole-Based Electron-Transporting Materials 167 7.4 Silole-Based Host and Hole-Blocking Materials for OLEDs 170 7.5 Silole-Based Light-Emitting Materials 171 7.6 Silole-Based Semiconducting Materials 175 7.7 Silole-Based Light-Harvesting Materials for Solar Cells 179 7.8 Silole-Based Sensing Materials 185 7.9 Conclusion 189 References 190 8 Materials Containing Homocatenated Polysilanes 197Takanobu Sanji 8.1 Introduction 197 8.2 Synthesis 197 8.3 Functional Modification of Polysilanes 198 8.4 Control of the Stereochemistry of Polysilanes 199 8.5 Control of the Secondary Structure of Polysilanes 200 8.6 Polysilanes with 3D Architectures 202 8.7 Applications 203 8.8 Summary 205 References 205 9 Catenated Germanium and Tin Oligomers and Polymers 209Daniel Foucher 9.1 Introduction 209 9.2 Oligogermanes and Oligostannanes 209 9.3 Preparation of Polygermanes 212 9.3.1 Wurtz Coupling 212 9.3.2 Reductive coupling of Dihalogermylenes 214 9.3.3 Electrochemical Reduction of Dihalodiorganogermanes and Trihaloorganogermanes 215 9.3.4 Transition Metal-Catalyzed Polymerizations of Germanes 215 9.3.4.1 Demethanative Coupling of Germanes 216 9.3.5 Photodecomposition of Germanes 218 9.3.6 Properties and Characterization of Polygermanes 218 9.3.6.1 Thermal Properties of Polygermanes 218 9.3.6.2 Electronic Properties of Polygermanes 219 9.4 Preparation of Polystannanes 220 9.4.1 Wurtz Coupling 220 9.4.2 Electrochemical Synthesis 221 9.4.3 Dehydropolymerization 224 9.4.4 Alternating Polystannanes 227 9.4.5 Properties and Characterization of Polystannanes 227 9.4.5.1 Sn NMR 227 9.4.5.2 Thermal and Photostability 228 9.4.5.3 Electronic Properties 230 9.4.5.4 Conductivity 231 9.4.6 Molecular Modeling of Oligostannanes and Comparison of Group 14 Polymetallanes 231 9.5 Conclusions and Outlook 233 Acknowledgements 233 References 234 10 Germanium and Tin in Conjugated Organic Materials 237Yohei Adachi and Joji Ohshita 10.1 Introduction 237 10.2 Germanium and Tin-Linked Conjugated Polymers 238 10.2.1 Germylene-Ethynylene Polymers 238 10.2.2 Fluorene- and Carbazole-Containing Germylene Polymers 240 10.2.3 Germanium- and Tin-Linked Ferrocenes and Related Compounds 241 10.3 Germanium- and Tin-Containing Conjugated Cyclic Systems 242 10.3.1 Non-fused Germoles and Stannoles 242 10.3.2 Dibenzogermoles and Dibenzostannoles 248 10.3.3 Dithienogermole and Dithienostannole 253 10.3.4 Other Fused Germoles 258 10.3.5 Germacycloheptatriene and Digermacyclohexadiene 259 10.4 Summary and Outlook 260 References 260 11 Phosphorus-Based Porphyrins 265Yoshihiro Matano 11.1 Introduction 265 11.2 Porphyrins Bearing Phosphorus-Based Functional Groups at their Periphery 266 11.2.1 Porphyrins Bearing meso/β-Diphenylphosphino Groups 266 11.2.2 Porphyrins Bearing meso/β-Triphenylphosphonio Groups 269 11.2.3 Porphyrins Bearing meso/β-Diphenylphosphoryl Groups 273 11.2.4 Porphyrins Bearing meso/β-Dialkoxyphosphoryl Groups 276 11.2.5 Phthalocyanines Bearing Phosphorus-Based Functional Groups 280 11.3 Porphyrins and Related Macrocycles Containing Phosphorus Atoms at their Core 283 11.3.1 Core-Modified Phosphaporphyrins 284 11.3.2 Core-Modified Phosphacalixpyrroles 287 11.3.3 Core-Modified Phosphacalixphyrins 289 11.4 Conclusions 290 Acknowledgements 292 References 292 12 Applications of Phosphorus-Based Materials in Optoelectronics 295Matthew P. Duffy, Pierre-Antoine Bouit, and Muriel Hissler 12.1 Introduction 295 12.2 Phosphines 296 12.2.1 Application as Charge-Transport Layer 296 12.2.2 Application as Host for Phosphorescent Complexes 299 12.2.3 Application as Emitting Materials 303 12.3 Four-Membered P-Heterocyclic Rings 306 12.3.1 Diphosphacyclobutanediyls 306 12.3.2 Phosphetes 307 12.4 Five-Membered P-Heterocyclic Rings: Phospholes 307 12.4.1 Application as Charge-Transport Layers 308 12.4.2 Application as Host for Phosphorescent Complexes 309 12.4.3 Application as Emitter in OLEDs 309 12.4.4 Dyes for Dye-Sensitized Solar Cells (DSSCs) 316 12.4.5 Donors in Organic Solar Cells (OSCs) 316 12.4.6 Application in Electrochromic Cells 317 12.4.7 Application in Memory Devices 318 12.5 Six-Membered P-Heterocyclic Rings 319 12.5.1 Phosphazenes 319 12.5.1.1 Application as Electrolyte for Solar Cells 319 12.5.1.2 Application as Host for Triplet Emitters in PhOLEDs 320 12.5.1.3 Application as Emitter for OLEDs 321 12.6 Conclusion 321 Abbreviations 322 References 324 13 Main-Chain, Phosphorus-Based Polymers 329Klaus Dück and Derek P. Gates 13.1 Introduction 329 13.2 Polyphosphazenes 330 13.3 Poly(phosphole)s 333 13.4 Poly(methylenephosphine)s 336 13.5 Poly(arylene-/vinylene-/ethynylene-phosphine)s 341 13.6 Phospha-PPVs 343 13.7 Poly(phosphinoborane)s 345 13.8 Metal-Containing Phosphorus Polymers 347 13.9 Additional P-Containing Polymers 349 13.10 Summary 350 Acknowledgements 351 References 351 14 Synthons for the Development of New Organophosphorus Functional Materials 357Robert J. Gilliard, Jr., Jerod M. Kieser, and John D. Protasiewicz 14.1 General Introduction 357 14.1.1 Phosphorus-Based Functional Materials 357 14.1.2 Phosphorus Allotropes 359 14.2 Phosphorus Transfer Reagents as Emerging Synthetic Approaches to Materials 360 14.2.1 Introduction to Phosphorus Transfer Reagents 360 14.2.2 Phosphaethynolate Salts 360 14.2.3 Phospha-Wittig Reagents 367 14.2.4 Phospha-Wittig–Horner Reagents 371 14.2.5 Phosphadibenzonorbornadiene Derivatives 373 14.3 Carbene-Stabilized Molecules as Phosphorus Reagents 375 14.3.1 Introduction to Carbene Phosphorus Complexes 375 14.3.2 N-Heterocyclic Carbene-Stabilized Phosphorus Complexes 375 14.3.3 Cyclic (Alkyl)(Amino) Carbene-Stabilized Phosphorus Compounds 376 14.3.4 Reactions of N-Heterocyclic Carbenes with Phosphaalkenes 377 14.4 Conclusions and Outlook 378 References 379 15 Arsenic-Containing Oligomers and Polymers 383Hiroaki Imoto and Kensuke Naka 15.1 Introduction 383 15.2 Chemistry of Organoarsenic Compounds 384 15.3 Arsenic Homocycles 384 15.4 Development of C–As Bond Formation for Organoarsenic 15.4.1 Classical Methodologies 386 15.4.2 In Situ-Generated Organoarsenic Electrophiles from Arsenic Homocycles 387 15.4.3 In Situ-Generated Organoarsenic Nucleophiles from Arsenic Homocycles 388 15.4.4 Bismetallation Based on Arsenic Homocycles 388 15.5 Properties of Poly(vinylene-arsine)s 391 15.6 Properties of 1,4-Dihydro-1,4-diarsinines 391 15.7 Properties of Arsole Derivatives 394 15.8 Arsole-Containing Polymers 396 15.9 Conclusions 399 References 400 16 Antimony-and Bismuth-Based Materials and Applications 405Anna M. Christianson and François P. Gabbaï 16.1 Introduction 405 16.2 Anion Binding and Sensing Applications 406 16.3 Small-Molecule Binding 418 16.4 Antimony and Bismuth Chromophores 426 16.5 Conclusion 430 References 430 17 High Sulfur Content Organic/Inorganic Hybrid Polymeric Materials 433Jeffrey Pyun, Richard S. Glass, Michael M. Mackay, Robert Norwood, and Kookheon Char 17.1 Introduction 433 17.2 The Chemistry of Liquid Sulfur 434 17.2.1 Ring-Opening Polymerization of Elemental Sulfur 434 17.2.2 Synthesis of Inorganic Nanoparticles in Liquid Sulfur 435 17.2.3 Inverse Vulcanization of Elemental Sulfur 437 17.2.4 Transformation Polymerizations with Elemental Sulfur: Combining Inverse Vulcanization with Electropolymerization 441 17.3 Waterborne Reactions of Polysulfides 442 17.4 Controlled Polymerization with High Sulfur-Content Monomers 442 17.5 Modern Applications of High Sulfur-Content Copolymers 444 17.5.1 High Sulfur-Content Polymers as Cathode Materials for Li-S Batteries 444 17.5.2 High Sulfur-Content Polymers as Transmissive Materials for IR Thermal Imaging 445 17.6 Conclusion and Outlook 448 Acknowledgements 448 References 449 18 Selenium and Tellurium Containing Conjugated Polymers 451Zhen Zhang, Wenhan He, and Yang Qin 18.1 Introduction 451 18.2 Selenium-Containing Conjugated Polymers 452 18.2.1 Background 452 18.2.2 Electron-Rich Homopolymers 453 18.2.3 Donor–Acceptor (D-A) Copolymers 457 18.2.3.1 Selenium-Containing Benzodithiophene-Benzothiadiazole (BDT-BT) Copolymer Derivatives 460 18.2.3.2 Selenium-Containing Benzodithiophene-Thienothiophene (BDT-TT) Copolymer Derivatives 462 18.2.3.3 Selenium-Containing Benzodithiophene-Diketopyrrolopyrrole (BDT-DPP) and Benzodithiophene-Thienopyrrole-4,6-dione (BDT-TPD) Copolymers 465 18.3 Tellurium-Containing Conjugated Polymers 467 18.3.1 Background 467 18.3.2 Synthesis of Tellurium-Containing Polymers 467 18.3.2.1 Early Examples of Insoluble Polymers 467 18.3.2.2 Tellurium-Bridge Polymers 469 18.3.2.3 Soluble Tellurophene-Containing Conjugated Polymers 469 18.3.2.4 Regio-Regular Poly(3-alkyltellurophene) 472 18.3.2.5 Other Tellurium-Containing Conjugated Polymers 473 18.3.3 Application of Tellurium-Containing Conjugated Polymers 473 18.4 Conclusions and Outlook 476 References 476 19 Hypervalent Iodine Compounds in Polymer Science and Technology 483Avichal Vaish and Nicolay V. Tsarevsky 19.1 Introduction 483 19.1.1 Historical 483 19.1.2 Bonding in Hypervalent Iodine Compounds 484 19.1.3 Patterns of Reactivity Relevant to Applications in Polymer Science and Technology 486 19.2 Applications of Hypervalent Iodine Compounds in Polymer Science and Technology 487 19.2.1 HV Iodine Compounds as Initiators for Polymerization 487 19.2.1.1 Direct Application of HV Iodine Compounds 487 19.2.1.2 Functional Radical Initiators Generated as a result of Ligand-Exchange followed by Homolysis 493 19.2.2 Post-Polymerization Modifications using HV Iodine Compounds 495 19.2.3 HV Iodine Groups as Structural Elements in Polymers 496 19.2.3.1 Polymers with HV Iodine-Based Pendant Groups 496 19.2.3.2 HV Iodine Groups as part of the Polymer Backbone 505 19.3 Conclusions 508 Acknowledgements 508 References 508 Index

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Book SynopsisPresents the physical background of ligand binding and instructs on how experiments should be designed and analyzed Reversible Ligand Binding: Theory and Experiment discusses the physical background of protein-ligand interactionsproviding a comprehensive view of the various biochemical considerations that govern reversible, as well as irreversible, ligand binding. Special consideration is devoted to enzymology, a field usually treated separately from ligand binding, but actually governed by identical thermodynamic relationships. Attention is given to the design of the experiment, which aids in showing clear evidence of biochemical features that may otherwise escape notice. Classical experiments are reviewed in order to further highlight the importance of the design of the experiment. Overall, the book supplies students with the understanding that is necessary for interpreting ligand binding experiments, formulating plausible reaction schemes, and analyzing the dTable of ContentsPreface xi Acknowledgments xiii Part I Ligand Binding to Single Binding Site Targets 1 1 Theory of Ligand Binding to Monomeric Proteins 3 1.1 Importance of Ligand]Binding Phenomena in Biology 3 1.2 Preliminary Requirements for Ligand]Binding Study 5 1.3 Chemical Equilibrium and the Law of Mass Action 5 1.4 The Hyperbolic and Sigmoidal Representations of the Ligand]Binding Isotherms 7 1.5 The Important Concept of X1/2 11 1.6 Other Representations of the Ligand]Binding Isotherm 11 1.7 Effect of Temperature: Thermodynamic Relationships 14 1.8 Replacement Reactions: Competitive Ligands 17 1.9 Heterotropic Linkage: Non]Competitive Binding of Two Ligands 20 1.10 Allostery and Allosteric Phenomena in Monomeric Proteins 23 1.11 The Special Case of Cys Ligands (and Similar Reactions) 24 1.12 Other Special Cases 27 2 Ligand]Binding Kinetics for Single]Site Proteins 31 2.1 Basic Concepts of Chemical Kinetics: Irreversible Reactions 31 2.2 Reversible Reactions: Equilibrium and Kinetics 35 2.3 More Complex Kinetic Mechanisms 37 2.4 Reactions with Molecularity Higher Than Two 40 2.5 Classical Methods for the Study of Ligand]Binding Kinetics 41 2.6 Photochemical Kinetic Methods 44 2.7 The Kinetics of Replacement Reactions 47 Appendix to Chapter 2: Principles of Data Analysis 51 3 Practical Considerations and Commonly Encountered Problems 53 3.1 Design of the Experiment: The Free Ligand Concentration 53 3.2 The Signal and the Concentration of the Target 56 3.3 Test of the Reversibility of the Reaction 59 3.4 Frequent Abuses of the Concept of X1/2 60 3.5 Two Common Problems: Protein Precipitation and Baseline Shifts 62 3.6 Low]Affinity Ligands 63 3.7 High]Affinity Ligands 65 3.8 Determination of Binding Stoichiometry 67 3.9 Ligands Occupying a Thermodynamic Phase Different from the Protein 69 3.10 Mixtures of Isoforms 71 3.11 Poor or Absent Signal 73 Part II Ligand Binding to Multiple Binding Site Proteins 75 4 Proteins with Multiple Binding Sites 77 4.1 Multiple Binding Sites: Determination of the Binding Stoichiometry 77 4.2 The Binding Polynomial of a Homooligomeric Protein Made Up of Identical Subunits 79 4.3 Intramolecular Heterogeneity 84 4.4 Oligomeric Proteins with Interacting Binding Events: Homotropic Linkage 86 4.5 Cooperativity: Biochemistry and Physiology 91 4.6 Allostery and Symmetry: The Allosteric Model of Cooperativity 94 4.7 Two Alternative Concepts of Cooperativity 100 4.8 Ligand Replacement in Oligomeric Proteins 104 4.9 Heterotropic Linkage in Multimeric Proteins 105 4.10 Heterotropic Linkage and the Allosteric Model 110 Appendix 4.1 Statistical Distribution of the Ligand Among the Binding Sites: Statistical Factors 112 Appendix 4.2 Symmetry of the X̅ Versus Log([X]) Plot: The Concept of Xm 113 5 Ligand]Linked Association and Dissociation 117 5.1 Quaternary Constraint and Quaternary Enhancement 118 5.2 The Reversibly Dissociating Homodimer Devoid of Ligand]Linked Association Equilibria 119 5.3 Ligand]Linked Association]Dissociation in the Non]Cooperative Homodimer 122 5.4 Oligomers That Dissociate Into Monomers Upon Ligand Binding 126 5.5 Monomers That Self]Associate to Homodimers Upon Ligation 129 5.6 Ligand]Linked Association]Dissociation in Cooperative Proteins 130 5.7 One Ligand Per Dimer: Ligand]Binding Sites at Intersubunit Interfaces 133 5.8 Ligand]Linked Association]Dissociation in the Framework of the Allosteric Model 136 5.9 Practical Considerations 137 6 Kinetics of Ligand Binding to Proteins with Multiple Binding Sites 141 6.1 Stepwise Ligand Binding to Homooligomeric Proteins 141 6.2 Ligand Association to Heterooligomeric Proteins 144 6.3 Study of the Time Course of Ligand Dissociation 145 6.4 Practical Problems in the Study of Ligand]Binding Kinetics with Oligomeric Proteins 149 6.5 Advanced Techniques for the Study of Ligation Intermediates 149 6.6 Integration of Equilibrium and Kinetic Data for Cooperative Systems 153 6.7 Ligand]Binding Kinetics in the Framework of the Allosteric Model 154 Appendix 6.1 Kinetic Statistical Factors 159 7 Hemoglobin and its Ligands 161 7.1 The Heme and Its Ligands 162 7.2 Reversible Ligand Binding and Cooperativity 167 7.3 The Structure of Hemoglobin 172 7.4 Ligation]Dependent Structural Changes 175 7.5 Quaternary Constraint 179 7.6 Structural Aspects of Cooperativity: Allostery 180 7.7 Structure and Energy Degeneracy 184 7.8 Kinetics of Ligand Binding 185 7.9 Ligation Intermediates: Measurement and Structure 189 7.10 Ligand]Linked Dissociation Into Dimers 190 7.11 Non]Human Hemoglobins and Human Hemoglobin Mutants 197 Part III Enzymes: A Special Case of Ligand-Binding Proteins 207 8 Single]Substrate Enzymes and their Inhibitors 209 8.1 Enzymes, Substrates, and Inhibitors: A Special Case of Ligand Binding 209 8.2 Importance of Initial Velocity Studies: Zero Order Kinetics 213 8.3 Linearizations of the Michaelis]Menten Hyperbola 214 8.4 Enzymatic Catalysis of Reversible Reactions 215 8.5 The Study of Enzyme Inhibitors Under the Pseudo]Equilibrium Approximation 217 8.6 Inhibitors that Bind to the Same Site as the Substrate (Pure Competitive Inhibitors) 221 8.7 Different Types of Heterotropic (Non]Competitive) Inhibitors 224 8.8 Heterotropic Regulation of Enzyme Activity 229 9 Two]Substrate Enzymes and their Inhibitors 233 9.1 Two Basic Catalytic Mechanisms for Two]Substrate Enzymes 234 9.2 Steady]State Parameters of Two]Substrate Enzymes that Do Not Form a Ternary Complex 235 9.3 Competitive Inhibitors of Two]Substrate Enzymes That Do Not Form a Ternary Complex 239 9.4 Steady]State Parameters of Two]Substrate Enzymes Forming a Ternary Complex 245 9.5 Competitive Inhibitors of Two]Substrate Enzymes Forming a Ternary Complex 248 10 Beyond the Steady State: Rapid Kinetic Methods for Studying Enzyme Reactions 253 10.1 Structural and Catalytic Properties of Copper]Containing Amine Oxidases 253 10.2 Experimentally Accessible Information on Copper]Amine Oxidases 254 10.3 From Kinetic Constants to Steady]State Parameters 256 10.4 The Method of King]Altman to Derive Steady]State Parameters 261 11 Slowly Binding and Irreversible Enzyme Inhibitors 265 11.1 Definitions and Classifications 266 11.2 Test of Reversibility of Binding 267 11.3 Slowly Equilibrating Competitive Inhibitors 271 11.4 Rapidly Binding Irreversible Inhibitors 276 11.5 Slowly Binding Irreversible Inhibitors 278 11.6 Mechanism]Based Inhibitors 282 Index 287

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Book SynopsisDetails the proper methods to assess, prevent, and reduce corrosion in the oil industry using today''s most advanced technologies This book discusses upstream operations, with an emphasis on production, and pipelines, which are closely tied to upstream operations. It also examines protective coatings, alloy selection, chemical treatments, and cathodic protectionthe main means of corrosion control. The strength and hardness levels of metals is also discussed, as this affects the resistance of metals to hydrogen embrittlement, a major concern for high-strength steels and some other alloys. It is intended for use by personnel with limited backgrounds in chemistry, metallurgy, and corrosion and will give them a general understanding of how and why corrosion occurs and the practical approaches to how the effects of corrosion can be mitigated. Metallurgy and Corrosion Control in Oil and Gas Production, Second Edition updates the original chapters while includinTable of ContentsPreface xiii 1 Introduction to Oilfield Metallurgy and Corrosion Control 1 Costs, 1 Safety, 2 Environmental Damage, 2 Corrosion Control, 3 References, 3 2 Chemistry of Corrosion 5 Electrochemistry of Corrosion, 5 Electrochemical Reactions, 5 Electrolyte Conductivity, 6 Faraday’s Law of Electrolysis, 6 Electrode Potentials and Current, 6 Corrosion Rate Expressions, 10 pH, 10 Passivity, 11 Potential‐pH (Pourbaix) Diagrams, 11 Summary, 12 References, 12 3 Corrosive Environments 15 External Environments, 16 Atmospheric Corrosion, 17 Water as a Corrosive Environment, 18 Soils as Corrosive Environments, 20 Corrosion Under Insulation, 21 Internal Environments, 24 Crude Oil, 24 Natural Gas, 25 Oxygen, 26 Carbon Dioxide, 26 Hydrogen Sulfide, 29 Organic Acids, 32 Scale, 33 Microbially Influenced Corrosion (MIC), 36 Mercury, 41 Hydrates, 41 Fluid Flow Effects on Corrosion, 41 Summary, 41 References, 42 4 Materials 47 Metallurgy Fundamentals, 47 Crystal Structure, 47 Material Defects, Inclusions, and Precipitates, 48 Strengthening Methods, 50 Mechanical Properties, 51 Forming Methods, 60 Castings, 60 Wrought Metal Products, 60 Welding, 61 Clad Metals, 65 Additive Manufacturing, 65 Materials Specifications, 65 API – The American Petroleum Institute, 66 AISI – The American Iron and Steel Institute, 66 ASTM International (Formerly the American Society for Testing and Materials), 66 ASME – The American Society of Mechanical Engineers, 67 SAE International (Formerly the Society of Automotive Engineers), 67 UNS – The Universal Numbering System, 67 NACE – The Corrosion Society (Formerly the National Association of Corrosion Engineers), 68 Other Organizations, 68 Use of Materials Specifications, 68 Carbon Steels, Cast Irons, and Low‐Alloy Steels, 69 Classifications of Carbon Steels, 71 Alloying Elements and Their Influence on Properties of Steel, 72 Strengthening Methods for Carbon Steels, 74 Quench and Tempered (Q&T) Steels, 75 Carbon Equivalents and Weldability, 76 Cleanliness of Steel, 76 Cast Irons, 76 Corrosion‐Resistant Alloys (CRAs), 77 Iron–Nickel Alloys, 77 Stainless Steels, 78 Nickel‐based Alloys, 83 Cobalt‐based Alloys, 84 Titanium Alloys, 84 Copper Alloys, 86 Aluminum Alloys, 89 Additional Considerations with CRAs, 91 Polymers, Elastomers, and Composites, 93 Materials Selection Guidelines, 97 References, 97 5 Forms of Corrosion 101 Introduction, 101 General Corrosion, 102 Galvanic Corrosion, 104 Galvanic Coupling of Two or More Metals, 104 Area Ratio, 105 Metallurgically Induced Galvanic Corrosion, 107 Environmentally Induced Galvanic Corrosion, 109 Polarity Reversal, 111 Conductivity of the Electrolyte, 111 Control of Galvanic Corrosion, 111 Pitting Corrosion, 112 Occluded Cell Corrosion, 113 Pitting Corrosion Geometry and Stress Concentration, 114 Pitting Initiation, 115 Pitting Resistance Equivalent Numbers (PRENs), 115 Pitting Statistics, 116 Prevention of Pitting Corrosion, 117 Crevice Corrosion, 117 Corrosion Under Pipe Supports (CUPS), 119 Pack Rust, 120 Crevice Corrosion Mechanisms, 121 Alloy Selection, 121 Filiform Corrosion, 122 Intergranular Corrosion, 123 Stainless Steels, 123 Corrosion Parallel to Forming Directions, 124 Aluminum, 124 Other Alloys, 125 Dealloying, 125 Mechanism, 125 Selective Phase Attack, 126 Susceptible Alloys, 126 Control, 126 Erosion Corrosion, 127 Mechanism, 127 Velocity Effects and ANSI/API RP14E, 128 Materials, 130 Cavitation, 130 Areas of Concern, 131 Erosion and Erosion‐corrosion Control, 133 Environmentally Assisted Cracking, 134 Stress Corrosion Cracking (SCC), 135 Hydrogen Embrittlement and H2S‐related Cracking, 139 Liquid Metal Embrittlement (LME), 143 Corrosion Fatigue, 143 Other Forms of Corrosion Important to Oilfield Operations, 145 Oxygen Attack, 145 Sweet Corrosion, 145 Sour Corrosion, 145 Mesa Corrosion, 145 Top‐of‐Line (TOL) Corrosion, 145 Channeling Corrosion, 146 Grooving Corrosion: Selective Seam Corrosion, 148 Wireline Corrosion, 148 Additional Forms of Corrosion Found in Oil and Gas Operations, 148 Additional Comments, 152 References, 153 6 Corrosion Control 159 Protective Coatings, 159 Paint Components, 159 Coating Systems, 160 Corrosion Protection by Paint Films, 160 Desirable Properties of Protective Coating Systems, 161 Developments in Coatings Technology, 162 Surface Preparation, 162 Purposes of Various Coatings, 166 Generic Binder Classifications, 167 Coatings Suitable for Various Service Environments or Applications, 169 Coatings Inspection, 169 Areas of Concern and Inspection Concentration, 174 Linings, Wraps, Greases, and Waxes, 176 Coatings Failures, 180 Metallic Coatings, 189 Useful Publications, 192 Water Treatment and Corrosion Inhibition, 192 Oil Production Techniques, 193 Water Analysis, 193 Gas Stripping and Vacuum Deaeration, 194 Corrosion Inhibitors, 194 Cathodic Protection, 199 How Cathodic Protection Works, 201 Types of Cathodic Protection, 203 Cathodic Protection Criteria, 214 Inspection and Monitoring, 216 Cathodic Protection Design, 220 Additional Topics Related to Cathodic Protection, 224 Summary of Cathodic Protection, 227 Standards for Cathodic Protection, 227 References, 228 7 Inspection, Monitoring, and Testing 233 Inspection, 235 Visual Inspection (VT), 235 Penetrant Testing (PT), 236 Magnetic Particle Inspection (MT), 237 Ultrasonic Inspection (UT), 237 Radiography (RT), 238 Eddy Current Inspection, 240 Magnetic Flux Leakage (MFL) Inspection, 241 Positive Material Identification (PMI), 242 Thermography, 242 Additional Remarks About Inspection, 243 Monitoring, 244 Monitoring Probes, 244 Electrochemical Corrosion Rate Monitoring Techniques, 250 Hydrogen Probes, 253 Sand Monitoring, 254 Fluid Analysis, 255 Naturally Occurring Radioactive Materials (NORM), 257 Additional Comments on Monitoring, 258 Testing, 258 Hydrostatic Testing, 258 Laboratory and Field Trial Testing, 260 References, 262 8 Oilfield Equipment 265 Drilling and Exploration, 265 Drill Pipe, 265 Tool Joints, 268 Blowout Preventers (BOPs), 268 Wells and Wellhead Equipment, 269 History of Production, 270 Downhole Corrosive Environments, 271 Annular Spaces, 275 Types of Wells, 275 Tubing, Casing, and Capillary Tubing, 277 Corrosion Inhibitors for Tubing and Casing in Production Wells, 280 Internally Coated Tubing for Oilfield Wells, 283 Wireline, 285 Coiled Tubing, 285 Material and Corrosion Concerns with Artificial Lift Systems, 286 Facilities and Surface Equipment, 291 Piping, 291 Storage Tanks, 293 Heat Exchangers, 297 Other Equipment, 301 Bolting, Studs, and Fasteners, 301 Problems with Bolted Connections, 306 International Bolting Standards, 307 Flares, 312 Corrosion Under Insulation, 312 Pipelines and Flowlines, 319 Pipeline Problems and Failures, 319 Forms of Corrosion Important in Pipelines and Flowlines, 321 Repairs and Derating Due to Corrosion, 323 Casings for Road and Railway Crossings, 323 Pipeline and Flowline Materials, 324 Pipeline Hydrotesting, 326 Seawater Injection Pipelines/Flowlines, 327 External Corrosion of Pipelines, 327 Internal Corrosion of Pipelines, 330 Inspection, Condition Assessment, and Testing, 332 Offshore and Marine Applications, 336 Offshore Pipelines, 336 Offshore Structures, 337 References, 342 Index

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Book Synopsis

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Book SynopsisA key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. Provides a perspective of what is currently achievable with computational toxicology and a view to future developments Helps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century hazard assessment Assembles cutting-edge concepts and leading authors into a unique and powerful single-source reference Includes in-depth looks at QSAR models, physicochemical drug properties, structure-based drug targeting, chemical mixture assessments, and environmental modeling Features coverage about consumer product safety assessment and chemical defense along with chapters on open source toxicology and big data Table of ContentsList of Contributors xvii Preface xxi Acknowledgments xxiii Part I Computational Methods 1 1 AccessibleMachine Learning Approaches for Toxicology 3Sean Ekins, Alex M. Clark, Alexander L. Perryman, Joel S. Freundlich, Alexandru Korotcov, and Valery Tkachenko 1.1 Introduction 3 1.2 Bayesian Models 5 1.2.1 CDD Models 7 1.3 Deep LearningModels 13 1.4 Comparison of Different Machine LearningMethods 16 1.4.1 Classic Machine LearningMethods 17 1.4.1.1 Bernoulli Naive Bayes 17 1.4.1.2 Linear Logistic Regression with Regularization 18 1.4.1.3 AdaBoost Decision Tree 18 1.4.1.4 Random Forest 18 1.4.1.5 Support Vector Machine 19 1.4.2 Deep Neural Networks 19 1.4.3 Comparing Models 20 1.5 FutureWork 21 Acknowledgments 21 References 21 2 Quantum Mechanics Approaches in Computational Toxicology 31Jakub Kostal 2.1 Translating Computational Chemistry to Predictive Toxicology 31 2.2 Levels of Theory in Quantum Mechanical Calculations 33 2.3 Representing Molecular Orbitals 38 2.4 Hybrid Quantum and Molecular Mechanical Calculations 39 2.5 Representing System Dynamics 40 2.6 Developing QM Descriptors 42 2.6.1 Global Electronic Parameters 42 2.6.1.1 Electrostatic Potential, Dipole, and Polarizability 43 2.6.1.2 Global Electronic Parameters Derived from Frontier Molecular Orbitals (FMOs) 45 2.6.2 Local (Atom-Based) Electronic Parameters 47 2.6.2.1 Parameters Derived from Frontier Molecular Orbitals (FMOs) 48 2.6.2.2 Partial Atomic Charges 51 2.6.2.3 Hydrogen-Bonding Interactions 51 2.6.2.4 Bond Enthalpies 53 2.6.3 Modeling Chemical Reactions 53 2.6.4 QM/MM Calculations of Covalent Host-Guest Interactions 56 2.6.5 Medium Effects and Hydration Models 59 2.7 Rational Design of Safer Chemicals 61 References 64 Part II Applying Computers to Toxicology Assessment: Pharmaceutical, Industrial and Clinical 69 3 Computational Approaches for Predicting hERG Activity 71Vinicius M. Alves, Rodolpho C. Braga, and Carolina Horta Andrade 3.1 Introduction 71 3.2 Computational Approaches 73 3.3 Ligand-Based Approaches 73 3.4 Structure-Based Approaches 77 3.5 Applications to Predict hERG Blockage 77 3.5.1 Pred-hERGWeb App 79 3.6 Other Computational Approaches Related to hERG Liability 82 3.7 Final Remarks 83 References 83 4 Computational Toxicology for Traditional Chinese Medicine 93Ni Ai and Xiaohui Fan 4.1 Background, Current Status, and Challenges 93 4.2 Case Study: Large-Scale Prediction on Involvement of Organic Anion Transporter 1 in Traditional Chinese Medicine-Drug Interactions 99 4.2.1 Introduction to OAT1 and TCM 99 4.2.2 Construction of TCM Compound Database 101 4.2.3 OAT1 Inhibitor Pharmacophore Development 101 4.2.4 External Test Set Evaluation 102 4.2.5 Database Searching 102 4.2.6 Results: OAT1 Inhibitor Pharmacophore 103 4.2.7 Results: OAT1 Inhibitor Pharmacophore Evaluation 104 4.2.8 Results: TCM Compound Database Searching Using OAT1 Inhibitor Pharmacophore 104 4.2.9 Discussion 110 4.3 Conclusion 114 Acknowledgment 114 References 114 5 PharmacophoreModels for Toxicology Prediction 121Daniela Schuster 5.1 Introduction 121 5.2 Antitarget Screening 125 5.3 Prediction of Liver Toxicity 125 5.4 Prediction of Cardiovascular Toxicity 127 5.5 Prediction of Central Nervous System (CNS) Toxicity 128 5.6 Prediction of Endocrine Disruption 130 5.7 Prediction of ADME 135 5.8 General Remarks on the Limits and Future Perspectives for Employing Pharmacophore Models in Toxicological Studies 136 References 137 6 Transporters in Hepatotoxicity 145Eleni Kotsampasakou, Sankalp Jain, Daniela Digles, and Gerhard F. Ecker 6.1 Introduction 145 6.2 Basolateral Transporters 146 6.3 Canalicular Transporters 148 6.4 Data Sources for Transporters in Hepatotoxicity 148 6.5 In Silico Transporters Models 150 6.6 Ligand-Based Approaches 150 6.7 OATP1B1 and OATP1B3 150 6.8 NTCP 154 6.9 OCT1 154 6.10 OCT2 154 6.11 MRP1, MRP3, and MRP4 155 6.12 BSEP 155 6.13 MRP2 156 6.14 MDR1/P-gp 156 6.15 MDR3 157 6.16 BCRP 157 6.17 MATE1 158 6.18 ASBT 159 6.19 Structure-Based Approaches 159 6.20 Complex Models Incorporating Transporter Information 160 6.21 In Vitro Models 160 6.22 Multiscale Models 161 6.23 Outlook 162 Acknowledgments 164 References 164 7 Cheminformatics in a Clinical Setting 175Matthew D. Krasowski and Sean Ekins 7.1 Introduction 175 7.2 Similarity Analysis Applied to Drug of Abuse/Toxicology Immunoassays 177 7.3 Similarity Analysis Applied toTherapeutic Drug Monitoring Immunoassays 187 7.4 Similarity Analysis Applied to Steroid Hormone Immunoassays 191 7.5 Cheminformatics Applied to "Designer Drugs" 195 7.6 Relevance to Antibody-Ligand Interactions 202 7.7 Conclusions and Future Directions 203 Acknowledgment 204 References 204 Part III Applying Computers to Toxicology Assessment: Environmental and Regulatory Perspectives 211 8 Computational Tools for ADMET Profiling 213Denis Fourches, Antony J.Williams, Grace Patlewicz, Imran Shah, Chris Grulke, JohnWambaugh, Ann Richard, and Alexander Tropsha 8.1 Introduction 213 8.2 Cheminformatics Approaches for ADMET Profiling 214 8.2.1 Chemical Data Curation Prior to ADMET Modeling 215 8.2.2 QSAR Modelability Index 217 8.2.3 Predictive QSAR Model DevelopmentWorkflow 218 8.2.4 Hybrid QSAR Modeling 220 8.2.4.1 Simple Consensus 223 8.2.4.2 Mixed Chemical and Biological Features 223 8.2.4.3 Two-Step HierarchicalWorkflow 224 8.2.5 Chemical Biological Read-Across 226 8.2.6 Public Chemotype Approach to Data-Mining 229 8.3 Unsolved Challenges in Structure Based Profiling 230 8.3.1 Biological Data Curation 231 8.3.2 Identification and Treatment of Activity and Toxicity Cliffs 233 8.3.3 In Vitro to In Vivo Continuum in the Context of AOP 233 8.4 Perspectives 234 8.4.1 Profilers on the Go with Mobile Devices 235 8.4.2 Structure–Exposure–Activity Relationships 236 8.5 Conclusions 237 Acknowledgments 237 Disclaimer 237 References 238 9 Computational Toxicology and Reach 245Emilio Enfenati, Anna Lombardo, and Alessandra Roncaglioni 9.1 A Theoretical and Historical Introduction to the Evolution Toward Predictive Models 245 9.2 Reach and the Other Legislations 247 9.3 Annex XI of Reach for QSARModels 248 9.3.1 The First Condition of Annex XI and QMRF 249 9.3.2 The Second Condition and the Applicability Domain 251 9.3.3 TheThird Condition of Annex XI, and the Use of the QSAR Models 252 9.3.4 Adequate and Reliable Documentation of the Applied Method 254 9.4 The ECHA Guidelines and the Use of QSAR Models within ECHA 255 9.4.1 Example of Bioconcentration Factor (BCF) 255 9.4.2 Example of Mutagenicity (Reverse-Mutation Assay) Prediction 260 9.5 Conclusions 266 References 266 10 Computational Approaches to Predicting Dermal Absorption of Complex Topical Mixtures 269Jim E. Riviere and Jason Chittenden 10.1 Introduction 269 10.2 Principles of Dermal Absorption 270 10.3 Dermal Mixtures 274 10.4 Model Systems 275 10.5 Local Skin Versus Systemic Endpoints 277 10.6 QSAR Approaches to Model Dermal Absorption 278 10.7 PharmacokineticModels 281 10.8 Conclusions 284 References 285 Part IV New Technologies for Toxicology, Future Perspectives 291 11 Big Data in Computational Toxicology: Challenges and Opportunities 293Linlin Zhao and Hao Zhu 11.1 Big Data Scenario of Computational Toxicology 293 11.2 Fast-Growing Chemical Toxicity Data 295 11.3 The Use of Big Data Approaches in Modern Computational Toxicology 299 11.3.1 Profiling the Toxicants with Massive Biological Data 299 11.3.2 Read-Across Study to Fill Data Gap 301 11.3.3 Unstructured Data Curation 302 11.4 Challenges of Big Data Research in Computational Toxicology and Relevant Forecasts 303 References 304 12 HLA-Mediated Adverse Drug Reactions: Challenges and Opportunities for Predictive Molecular Modeling 313George van Den Driessche and Denis Fourches 12.1 Introduction 313 12.2 Human Leukocyte Antigens 314 12.2.1 HLA Proteins 314 12.2.2 ADR–HLA Associations 316 12.2.3 HLA-Drug-Peptide Proposed T-Cell Signaling Mechanisms 321 12.3 Structure-Based Molecular Docking to Study HLA-Mediated ADRs 322 12.3.1 Structure-Based Docking 324 12.3.2 Case Study: Abacavir with B*57:01 326 12.3.3 Limitations 332 12.4 Perspectives 334 References 335 13 Open Science Data Repository for Toxicology 341Valery Tkachenko, Richard Zakharov, and Sean Ekins 13.1 Introduction 341 13.2 Open Science Data Repository 342 13.3 Benefits of OSDR 344 13.3.1 Chemically and Semantically Enabled Scientific Data Repository 344 13.3.2 Chemical Validation and Standardization Platform 346 13.3.3 Format Adapters 347 13.3.4 Open Platform for Data Acquisition, Curation, and Dissemination 350 13.3.5 Dataledger 350 13.4 Technical Details 351 13.5 FutureWork 353 13.5.1 Implementation of Ontology-Based Properties 356 13.5.2 Implementation of an Advanced Search System 357 13.5.3 Implementation of a Scientist Profile, Advanced Security, Data Sharing Capabilities and Notifications Framework 357 References 358 14 Developing Next Generation Tools for Computational Toxicology 363Alex M. Clark, Kimberley M. Zorn, Mary A. Lingerfelt, and Sean Ekins 14.1 Introduction 363 14.2 Developing Apps for Chemistry 364 14.3 Green Chemistry 364 14.3.1 Green Solvents and Lab Solvents 367 14.3.2 Green Lab Notebook 370 14.4 Polypharma and Assay Central 374 14.4.1 Future Efforts with Assay Central 380 14.5 Conclusion 382 Acknowledgments 383 References 383 Index 389

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Book SynopsisProvides a comprehensive practical review of the new technologies used to obtain hydrogen more efficiently via catalytic, electrochemical, bio- and photohydrogen production. Hydrogen has been gaining more attention in both transportation and stationary power applications. Fuel cell-powered cars are on the roads and the automotive industry is demanding feasible and efficient technologies to produce hydrogen. The principles and methods described herein lead to reasonable mitigation of the great majority of problems associated with hydrogen production technologies. The chapters in this book are written by distinguished authors who have extensive experience in their fields, and readers will have a chance to compare the fundamental production techniques and learn about the pros and cons of these technologies. The book is organized into three parts. Part I shows the catalytic and electrochemical principles involved in hydrogen production technologies. Part II addresses hydrogen prodTable of ContentsPreface xvii Part I Catalytic and Electrochemical Hydrogen Production 1 Hydrogen Production from Oxygenated Hydrocarbons: Review of Catalyst Development, Reaction Mechanism and Reactor Modeling 3 Mohanned Mohamedali, Amr Henni and Hussameldin Ibrahim 1.1 Introduction 4 1.2 Catalyst Development for the Steam Reforming Process 6 1.3 Kinetics and Reaction Mechanism for Steam Reforming of Oxygenated Hydrocarbons 37 1.4 Reactor Modeling and Simulation in Steam Reforming of Oxygenated Hydrocarbons 48 References 50 2 Ammonia Decomposition for Decentralized Hydrogen Production in Microchannel Reactors: Experiments and CFD Simulations 77 Steven Chiuta, Raymond C. Everson, Hein W.J.P. Neomagus and Dmitri G. Bessarabov 2.1 Introduction 78 2.2 Ammonia Decomposition for Hydrogen Production 80 2.3 Ammonia-Fueled Microchannel Reactors for Hydrogen Production: Experiments 89 2.4 CFD Simulation of Hydrogen Production in Ammonia-Fueled Microchannel Reactors 96 2.5 Summary 104 Acknowledgments 104 References 104 3 Hydrogen Production with Membrane Systems 113 F. Gallucci, A. Arratibel, J.A. Medrano, E. Fernandez, M.v. Sint Annaland and D.A. Pacheco Tanaka 3.1 Introduction 114 3.2 Pd-Based Membranes 115 3.3 Fuel Reforming in Membrane Reactors for Hydrogen Production 125 3.4 Thermodynamic and Economic Analysis of Fluidized Bed Membrane Reactors for Methane Reforming 129 3.5 Conclusions 143 Acknowledgments 144 References 144 4 Catalytic Hydrogen Production from Bioethanol 153 Peng He and Hua Song 4.1 Introduction 154 4.2 Production Technology Overview 155 4.3 Catalyst Overview 166 4.4 Catalyst Optimization Strategies 168 4.5 Reaction Mechanism and Kinetic Studies 174 4.6 Computational Approaches 179 4.7 Economic Considerations 182 4.8 Future Development Directions 185 Acknowledgment 189 References 189 5 Hydrogen Generation from the Hydrolysis of Ammonia Borane Using Transition Metal Nanoparticles as Catalyst 207 Serdar Akbayrak and Saim Özkar 5.1 Introduction 207 5.2 Transition Metal Nanoparticles in Catalysis 209 5.3 Preparation, Stabilization and Characterization of Metal Nanoparticles 209 5.4 Transition Metal Nanoparticles in Hydrogen Generation from the Hydrolysis of Ammonia Borane 212 5.5 Durability of Catalysts in Hydrolysis of Ammonia Borane 218 5.6 Conclusion 221 References 222 6 Hydrogen Production by Water Electrolysis 231 Sergey A. Grigoriev and Vladimir N. Fateev 6.1 Historical Aspects of Water Electrolysis 231 6.2 Fundamentals of Electrolysis 232 6.3 Modern Status of Electrolysis 238 6.4 Perspectives of Hydrogen Production by Electrolysis 266 Acknowledgment 268 References 269 7 Electrochemical Hydrogen Production from SO2 and Water in a SDE Electrolyzer 277 A.J. Krüger, J. Kerres, H.M. Krieg and D. Bessarabov 7.1 Introduction 278 7.2 Membrane Characterization 280 7.3 MEA Characterization 286 7.4 Effect of Anode Impurities 293 7.5 High Temperature SO2 Electrolysis 295 7.6 Conclusion 297 References 298 Part II Bio Hydrogen Production 8 Biomass Fast Pyrolysis for Hydrogen Production from Bio-Oil 307 K. Bizkarra, V.L. Barrio, P.L. Arias and J.F. Cambra 8.1 Introduction 308 8.2 Biomass Pyrolysis to Produce Bio-Oils 310 8.3 Bio–oil Reforming Processes 331 8.4 Future Prospects 346 References 348 9 Production of a Clean Hydrogen-Rich Gas by the Staged Gasification of Biomass and Plastic Waste 363 Joo-Sik Kim and Young-Kon Choi 9.1 Introduction 364 9.2 Chemistry of Gasification 365 9.3 Tar Cracking and H2 Production 367 9.4 Staged Gasification 368 9.5 Experimental Results and Discussion 370 9.6 Conclusions 383 References 383 10 Enhancement of Bio-hydrogen Production Technologies by Sulphate-Reducing Bacteria 385 Hugo Iván Velázquez-Sánchez, Pablo Antonio López-Pérez, María Isabel Neria-González and Ricardo Aguilar-López 10.1 Introduction 386 10.2 Sulphate-Reducing Bacteria for H2 Production 387 10.3 Kinetic Modeling of the SR Fermentation 388 10.4 Bifurcation Analysis 394 10.5 Process Control Strategies 398 10.6 Conclusions 403 Acknowledgment 403 Nomenclature 403 References 404 11 Microbial Electrolysis Cells (MECs) as Innovative Technology for Sustainable Hydrogen Production: Fundamentals and Perspective Applications 407 Abudukeremu Kadier, Mohd Sahaid Kalil, Azah Mohamed, Hassimi Abu Hasan, Peyman Abdeshahian, Tayebeh Fooladi and Aidil Abdul Hamid 11.1 Introduction 408 11.2 Principles of MEC for Hydrogen Production 409 11.3 Thermodynamics of MEC 410 11.4 Factors Influencing the Performance of MECs 412 11.5 Current Application of MECs 432 11.6 Conclusions and Prospective Application of MECs 440 Acknowledgments 441 References 441 12 Algae to Hydrogen: Novel Energy-Efficient Co-Production of Hydrogen and Power 459 Muhammad Aziz and Ilman Nuran Zaini 12.1 Introduction 459 12.2 Algae Potential and Characteristics 461 12.3 Energy-Efficient Energy Harvesting Technologies 464 12.4 Pretreatment (Drying) 467 12.5 Conversion of Algae to Hydrogen-Rich Gases 470 12.6 Conclusions 482 References 483 Part III Photo Hydrogen Production 13 Semiconductor-Based Nanomaterials for Photocatalytic Hydrogen Generation 489 Zipeng Xing, Zhenzi Li and Wei Zhou 13.1 Introduction 490 13.2 Semiconductor Oxide-Based Nanomaterials for Photocatalytic Hydrogen Generation 491 13.3 Semiconductor Sulfide-Based Nanomaterials for Photocatalytic Hydrogen Generation 506 13.4 Metal-Free Semiconductor Nanomaterials for Photocatalytic Hydrogen Generation 517 13.5 Summary and Prospects 527 Acknowledgments 528 References 528 14 Photocatalytic Hydrogen Generation Enabled by Nanostructured TiO2 Materials 545 Mengye Wang, Meidan Ye, James Iocozziaand Zhiqun Lin 14.1 Introduction 546 14.2 Photocatalytic H2 Generation 547 14.3 Main Experimental Parameters in Photocatalytic H2 Generation Reaction 549 14.4 Types of TiO2 Nanostructures 551 14.5 Conclusions and Outlook 568 Acknowledgments 569 References 569 15 Polymeric Carbon Nitride-Based Composites for Visible-Light-Driven Photocatalytic Hydrogen Generation 579 Pablo Martín-Ramos, Jesús Martín-Gil and Manuela Ramos Silva 15.1 Introduction 580 15.2 General Comments on g-C3N4 and its Basic Properties 581 15.3 Synthesis of Bulk g-C3N4 586 15.4 Functionalization of g-C3N4 588 15.5 Photocatalytic Hydrogen Production Using g-C3N4 598 15.6 Conclusions 614 References 615

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Book SynopsisA guide to the important chemical engineering concepts for the development of new drugs, revised second edition The revised and updated second edition of Chemical Engineering in the Pharmaceutical Industry offers a guide to the experimental and computational methods related to drug product design and development. The second edition has been greatly expanded and covers a range of topics related to formulation design and process development of drug products. The authors review basic analytics for quantitation of drug product quality attributes, such as potency, purity, content uniformity, and dissolution, that are addressed with consideration of the applied statistics, process analytical technology, and process control. The 2nd Edition is divided into two separate books: 1) Active Pharmaceutical Ingredients (API's) and 2) Drug Product Design, Development and Modeling. The contributors explore technology transfer and scale-up of batch processes thTable of ContentsList of Contributors ix Preface xv Unit Conversions xvii Part I Introduction 1 1 Chemical Engineering in the Pharmaceutical Industry: An Introduction 3David J. am Ende and Mary T. am Ende Part II Drug Product Design, Development, and Modeling 19 2 Design of Solid Dosage Formulations 21Kevin J. Bittorf, Tapan Sanghvi, and Jeffrey P. Katstra 3 Powder Process Challenges and Solutions 53Thomas Baxter and James Prescott 4 Design and Scale-up of Dry Granulation Processes 81Howard J. Stamato and Omar L. Sprockel 5 Model-based Development of Roller Compaction Processes 119Gavin Reynolds 6 Wet Granulation Processes 147Karen P. Hapgood and James D. Litster 7 Toward a Generic Model for Twin-screw Wet Granulation 173Daan Van Hauwermeiren, Maxim Verstraeten, Michaël Ghijs, Kai Lee, Neil Turnbull, Mary T. am Ende, Pankaj Doshi, David Wilsdon, Thomas De Beer, and Ingmar Nopens 8 Modeling a Dosator Capsule Filling Process for Hard-shell Capsules 187Peter Loidolt, Eva Faulhammer, and Johannes G. Khinast 9 Powder Compaction: Process Design and Understanding 203David Wilson, Ron Roberts, and John Blyth 10 Punch Sticking: Factors and Solutions 227Daryl M. Simmons 11 Spray Atomization Modeling for Tablet Film Coating Processes 245Alfred Berchielli, Pankaj Doshi, Alberto Aliseda, and Juan C. Lasheras 12 Spray Drying and Amorphous Dispersions 267Kristin J.M. Ploeger, Pavithra Sundararajan, Pedro C. Valente, Kenneth J. Rosenberg, João G. Henriques, and Paige Adack 13 The Freeze Drying Process: The Use of Mathematical Modeling in Process Design, Understanding, and Scale-up 293Venkat Koganti, Sumit Luthra, and Michael J. Pikal 14 Sterilization Processes in the Pharmaceutical Industry 311Piero M. Armenante and Otute Akiti 15 Controlled Release Technology and Design of Oral Controlled Release Dosage Forms 381Avinash G. Thombre, Xiao Yu (Shirley) Wu, and Mary T. am Ende 16 Process Design and Development for Novel Pharmaceutical Dosage Forms 409Leah Appel, Joshua Shockey, Matthew Shaffer, and Jennifer Chu 17 Multiscale Modeling of a Pharmaceutical Fluid Bed Coating Process Using CFD/DEM and Population Balance Models to Predict Coating Uniformity 419Avik Sarkar, Dalibor Jajcevic, Peter Böhling, Peter Toson, Matej Zadravec, Brian Shoemaker, Pankaj Doshi, Johannes Khinast, and Mary T. am Ende 18 Process Design of Topical Semisolids: Application of Fundamental Concepts in Pharmaceutical Engineering to PEG Ointment Development 451Amanda Samuel, Thean Yeoh, Rolf Larsen, and Avik Sarkar 19 Achieving a Hot Melt Extrusion Design Space for the Production of Solid Solutions 469Luke Schenck, Gregory M. Troup, Mike Lowinger, Li Li, and Craig Mckelvey 20 Drug Product Process Modeling 489Mary T. am Ende, William Ketterhagen, Andrew Prpich, Pankaj Doshi, Salvador García-Muñoz, and Rahul Bharadwajh Part III Continuous Manufacturing 527 21 Continuous Manufacturing in Secondary Production 529Martin Warman 22 Continuous Direct Compression Using Portable Continuous Miniature Modular & Manufacturing (PCM&M) 547Daniel O. Blackwood, Alexandre Bonnassieux, and Giuseppe Cogoni 23 Process Control Levels for Continuous Pharmaceutical Tablet Manufacturing 561Niels Nicolaï, Ingmar Nopens, Maxim Verstraeten, and Thomas De Beer Part IV Applied Statistics and Regulatory Environment 585 24 Multivariate Analysis for Pharmaceutical and Medical Device Development 587Frederick H. Long 25 Pharmaceutical Manufacturing: The Role of Multivariate Analysis in Design Space, Control Strategy, Process Understanding, Troubleshooting, and Optimization 601Theodora Kourti 26 Quality by Design: Pilot to Reality-The Honeymoon Phase to the Stormy Years 631Mary T. am Ende and Christine B. Seymour Index 645

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Book SynopsisPresents new and innovative bio-based monomers to replace traditional petrochemical-based building blocks Featuring contributions from top experts in the field, this book discusses new developments in the area of bio monomers and green polymeric composite materials. It covers bio monomers, green polymeric composites, composites from renewable resources, bio-sourced polymers, green composites, biodegradation, processing methods, green polymeric gels, and green polymeric membranes. Each chapter in Bio Monomers for Green Polymeric Composites Materials presents the most recent research and technological ideas in a comprehensive style. It examines bio monomers for green polymer and the processing methods for the bio nanocomposites. It covers the preparation, characterization, and applications of bio-polymeric materials based blends, as well as the applications of biopolymeric gels in medical biotechnology. The book also explores the properties and applications of gelatins, pectins, and carrTable of ContentsList of Contributors xi Preface xv 1 Biomonomers for Green Polymers: Introduction 1P. M. Visakh 1.1 Processing Methods for Bionanocomposites 1 1.2 Biopolymeric Material-based Blends: Preparation, Characterization, and Applications 4 1.3 Applications of Biopolymeric Gels in Medical Biotechnology 5 1.4 Introduction to Green Polymeric Membranes 6 1.5 Properties and Applications of Gelatin, Pectin, and Carrageenan Gels 7 1.6 Biodegradation of Green Polymeric Composite Materials 9 1.7 Applications of Green Polymeric Composite Materials 10 1.8 Constituents, Fabrication, Crosslinking, and Clinical Applications of Hydrogels 11 1.9 Natural Aerogels as Thermal Insulation 13 References 14 2 Processing Methods for Bionanocomposites 25Dipali R. Bagal-Kestwal, M.H. Pan and Been-Huang Chiang 2.1 Introduction 25 2.2 Classification of NBCs 26 2.2.1 Matrix-based NBCs 26 2.2.1.1 Polysaccharide Nanocomposites 26 2.2.1.2 Animal Protein-based Nanocomposites 28 2.2.1.3 Plant Protein-based Nanocomposites 29 2.2.2 Reinforcement-based NBCs 29 2.2.2.1 Metal Nanocomposites 30 2.2.2.2 Inorganic Nanocomposites 31 2.3 General Processing Methods for NBCs 31 2.3.1 Pressure Extrusion 32 2.3.2 Solid-state Shear Pulverization 32 2.3.3 Electrospinning and Co-axial Electrospinning 33 2.3.4 Solution Casting and Evaporation 34 2.3.5 Melt Intercalation Method 34 2.3.6 In Situ Polymerization 35 2.3.7 Drying Techniques (Freeze-drying and Hot Pressing) 35 2.3.8 Polymer Grafting 36 2.4 Properties of NBCs 37 2.5 Future and Applications of NBCs 37 Acknowledgments 37 References 38 3 Biopolymeric Material-based Blends: Preparation, Characterization, and Applications 57Muhammad Abdur Rehman and Zia ur Rehman 3.1 Introduction 57 3.2 State of the Art in Biopolymeric Blends 58 3.3 Preparative Methods for Blend Formation 58 3.4 Blend Preparation by the Melting Process 59 3.5 Aqueous Blending Technology 60 3.6 Hydrophilic or Hydrophobic Biopolymeric Blends 63 3.6.1 Biopolymeric Blends of Starch and Polylactic Acid 64 3.6.1.1 Maleic Anhydride-grafted PLA Chains 65 3.6.1.2 Polycaprolactone-grafted Polysaccharide Copolymers 65 3.6.2 Hydrolytic Degradability of Biopolymeric Blends 65 3.6.3 Thermodynamics of Miscibility with Additives 66 3.6.3.1 Methylene Diphenyl Diisocyanate 66 3.6.3.2 Dioctyl Maleate 67 3.6.3.3 Polyvinyl Alcohols 67 3.6.3.4 Poly(hydroxyester ether) 67 3.6.3.5 Poly(𝛽-hydroxybutyrate)-co-3-hydroxyvalerate 67 3.6.3.6 Poly(3-hydroxybutyric acid-3-hydroxyvaleric acid) 67 3.6.4 Poly(hydroxyalkanoate) 68 3.6.4.1 Poly(3-hydroxybutyrate) 68 3.7 Opportunities and Challenges 68 3.8 Summary 69 References 69 4 Applications of Biopolymeric Gels in Medical Biotechnology 77Zulal Yalinca and Sükrü Tüzmen 4.1 Introduction 77 4.1.1 Historical Background 77 4.1.2 Classification of Hydrogels 77 4.1.3 Preparation Methods of Hydrogels 80 4.1.3.1 Physical Crosslinked Hydrogels 81 4.1.3.2 Chemical Crosslinked Hydrogels 81 4.1.3.3 General Properties of Hydrogels 81 4.2 Types of Biopolymeric Gels 81 4.3 Applications of Biopolymeric Gel 84 4.3.1 Applications of Hydrogels in Drug-delivery Systems 86 4.3.2 Applications of Hydrogels in siRNA and Peptide-based Therapeutics 87 4.3.3 Applications of Hydrogels in Wound Healing, Tissue Engineering, and Regenerative Medicine 88 4.4 Conclusions and Future Perspectives 88 References 89 5 Introduction to Green Polymeric Membranes 95Mohamad Azuwa Mohamed, Nor Asikin Awang, Wan Norharyati Wan Salleh and Ahmad Fauzi Ismail 5.1 Introduction 95 5.2 Types of Green Polymeric Membranes 96 5.2.1 Cellulose Polymeric Membranes 96 5.2.2 Chitosan Polymeric Membranes 98 5.3 Properties of Green Polymeric Membranes 100 5.3.1 Film-forming Properties 100 5.3.2 Mechanical Properties 101 5.3.3 Thermal Stability Properties 101 5.3.4 Chemical Stability 102 5.3.5 Hydrophilicity–Hydrophobicity Balance Properties 102 5.4 Applications of Green Polymeric Membranes 103 5.4.1 Heavy Metal Removal 103 5.4.2 Water Purification 105 5.4.3 Dye Removal 107 5.4.4 Biomedical Applications 109 5.4.5 Renewable Energy 110 5.5 Conclusion 111 References 112 6 Properties and Applications of Gelatin, Pectin, and Carrageenan Gels 117Dipali R. Bagal-Kestwal, M.H. Pan and Been-Huang Chiang 6.1 Introduction 117 6.2 Gelatin 117 6.2.1 Structural Unit of Gelatin 118 6.2.2 Molecular Structure of Gelatin 118 6.2.3 Properties of Gelatin 119 6.2.3.1 Thickening Ability 119 6.2.3.2 Gelling Ability 120 6.2.3.3 Film-Forming Property 120 6.2.3.4 Other Properties 120 6.2.3.5 Microbiological Properties 120 6.2.4 Gelatin Applications 120 6.2.4.1 Food Applications 121 6.2.4.2 Cosmetics and Pharmaceutical Applications 121 6.2.4.3 Other Applications 122 6.3 Pectins 122 6.3.1 Natural Sources of Pectin 122 6.3.2 Structural Unit of Pectin 123 6.3.3 Low Methoxyl Pectins 124 6.3.4 High Methoxyl Pectins 124 6.3.5 Gelation of Pectins 125 6.3.6 Pectin Extraction 125 6.3.7 Pectin Functionality and Applications 126 6.4 Carrageenans 128 6.4.1 Sources 128 6.4.2 Carrageenan Structure 128 6.4.3 Properties of Carrageenans 129 6.4.4 Extraction of Carrageenans 129 6.4.5 Applications of Carrageenans 130 6.5 Future Prospects 132 Acknowledgments 132 References 133 7 Biodegradation of Green Polymeric Composites Materials 141Karthika M., Nitheesha Shaji, Athira Johnson, Neelakandan M. Santhosh, Deepu A. Gopakumar and Sabu Thomas 7.1 Introduction 141 7.2 Biodegradation of Green Polymers 142 7.2.1 Green Polymers: Definition and Properties 142 7.2.2 Mechanism of Biodegradation 144 7.2.3 Biodegradation of Green Polymers 149 7.3 Biodegradation of Composite Materials 150 7.4 Conclusion 155 References 156 8 Applications of Green Polymeric Composite Materials 161Bilahari Aryat, V.K. YaduNath, Neelakandan M. Santhosh and Deepu A. Gopakumar 8.1 Introduction 161 8.2 Biotechnological and Biomedical Applications of PEG 162 8.2.1 Biological Separations 162 8.2.2 PEG Proteins and PEG Peptides for Medical Applications 163 8.2.3 Poly(lactic acid): Properties and Applications 163 8.2.3.1 Activity of PEG on Non-fouling Surfaces 164 8.2.3.2 Tether between Molecules and Surfaces 164 8.2.3.3 Control of Electro-osmosis 164 8.2.3.4 PLA as a Viable Biodegradable Polymer 164 8.3 Industrial Applications 165 8.3.1 Biological Applications 170 8.3.2 Biosensors 170 8.3.3 Tissue Engineering 170 8.3.4 Wound-healing Applications 170 8.3.5 Packaging Applications 171 8.4 Conclusion 171 References 172 9 Hydrogels used for Biomedical Applications 175Nafisa Gull, Shahzad Maqsood Khan, Atif Islam and Muhammad Taqi Zahid Butt 9.1 Introduction 175 9.2 Hydrogels 175 9.3 Short History of Hydrogels 176 9.4 Methods of Fabrication of Hydrogels 176 9.5 Classification of Hydrogels 177 9.6 Natural Polymers Used for Hydrogels 177 9.6.1 Protein 177 9.6.1.1 Collagen 177 9.6.1.2 Gelatine 178 9.6.1.3 Matrigel 178 9.6.2 Polysaccharides 179 9.6.2.1 Hyaluronic Acid 179 9.6.2.2 Alginate 180 9.6.2.3 Chitosan 180 9.6.2.4 Xyloglucan 181 9.6.2.5 Dextran 181 9.6.2.6 Agarose 183 9.6.3 Heparin 183 9.7 Synthetic Polymers Used for Hydrogels 185 9.7.1 Polyacrylic Acid 185 9.7.2 Polyimide 185 9.7.3 Polyethylene Glycol 186 9.7.4 Polyvinyl Alcohol 186 9.8 Crosslinking of Hydrogels 187 9.8.1 Physical Crosslinking 187 9.8.2 Chemical Crosslinking 187 9.8.3 Photocrosslinking 188 9.9 Biomedical Applications of Hydrogels 188 9.9.1 Contact Lenses 188 9.9.2 Oral Drug Delivery 189 9.9.3 Tissue Engineering 189 9.9.4 Wound Healing 190 9.9.5 Gene Delivery 190 9.10 Conclusions 191 References 191 10 Natural Aerogels as Thermal Insulators 201Mohammadreza Saboktakin and Amin Saboktakin References 220 Index 227

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Book SynopsisDeveloped as a one-stop reference source for drug safety and toxicology professionals, this book explains why mitochondrial failure is a crucial step in drug toxicity and how it can be avoided. Covers both basic science and applied technology / methods Allows readers to understand the basis of mitochondrial function, the preclinical assessments used, and what they reveal about drug effects Contains both in vitro and in vivo methods for analysis, including practical screening approaches for drug discovery and development Adds coverage about mitochondrial toxicity underlying organ injury, clinical reports on drug classes, and discussion of environmental toxicants affecting mitochondriaTable of ContentsVolume 1 List of Contributors xvii Foreword xxix Part 1 Basic Concepts 1 1 Contributions of Plasma Protein Binding and Membrane Transporters to Drug]Induced Mitochondrial Toxicity 3Gavin P. McStay 2 The Role of Transporters in Drug Accumulation and Mitochondrial Toxicity 15Kathleen M. Giacomini and Huan]Chieh Chien 3 Structure–Activity Modeling of Mitochondrial Dysfunction 25Steve Enoch, Claire Mellor, and Mark Nelms 4 Mitochondria]Targeted Cytochromes P450 Modulate Adverse Drug Metabolism and Xenobiotic Induced Toxicity 35Haider Raza, F. Peter Guengerich, and Narayan G. Avadhani Part 2 Organ Drug Toxicity: Mitochondrial Etiology 47 5 Mitochondrial Dysfunction in Drug]Induced Liver Injury 49Annie Borgne]Sanchez and Bernard Fromenty 6 Evaluating Mitotoxicity as Either a Single or Multi]Mechanistic Insult in the Context of Hepatotoxicity 73Amy L. Ball, Laleh Kamalian, Carol E. Jolly, and Amy E. Chadwick 7 Cardiotoxicity of Drugs: Role of Mitochondria 93Zoltan V. Varga and Pal Pacher 8 Skeletal Muscle Mitochondrial Toxicity 111Eric K. Herbert, Saul R. Herbert, and Karl E. Herbert 9 Manifestations of Drug Toxicity on Mitochondria in the Nervous System 133Jochen H. M. Prehn and Irene Llorente]Folch 10 Nephrotoxicity: Increasing Evidence for a Key Role of Mitochondrial Injury and Dysfunction and Therapeutic Implications 169Ana Belén Sanz, Maria Dolores Sanchez]Niño, Adrian M. Ramos, and Alberto Ortiz 11 Mammalian Sperm Mitochondrial Function as Affected by Environmental Toxicants, Substances of Abuse, and Other Chemical Compounds 185Sandra Amaral, Renata S. Tavares, Sara Escada]Rebelo, Andreia F. Silva, and João Ramalho]Santos Part 3 Methods to Detect Mitochondrial Toxicity: In Vitro, Ex Vivo, In Vivo, Using Cells, Animal Tissues, and Alternative Models 205 12 Biological and Computational Techniques to Identify Mitochondrial Toxicants 207Robert B. Cameron, Craig C. Beeson, and Rick G. Schnellmann 13 The Parallel Testing of Isolated Rat Liver and Kidney Mitochondria Reveals a Calcium]Dependent Sensitivity to Diclofenac and Ibuprofen 217Sabine Schulz, Sabine Borchard, Tamara Rieder, Carola Eberhagen, Bastian Popper, Josef Lichtmannegger, Sabine Schmitt, and Hans Zischka 14 In Vitro Methodologies to Investigate Drug]Induced Toxicities 229Rui F. Simões, Teresa Cunha]Oliveira, Cláudio F. Costa, Vilma A. Sardão, and Paulo J. Oliveira 15 Combined Automated Measurement of Respiratory Chain Complexes and Oxidative Stress: A First Step to an Integrated View of Cell Bioenergetics 249Marc Conti, Thierry Delvienne, and Sylvain Loric 16 Measurement of Mitochondrial Toxicity by Flow Cytometry 265Padma Kumar Narayanan and Nianyu Li 17 MitoChip: A Transcriptomics Tool for Elucidation of Mechanisms of Mitochondrial Toxicity 275Varsha G. Desai, and G. Ronald Jenkins 18 Using 3D Microtissues for Identifying Mitochondrial Liabilities 295Simon Messner, Olivier Frey, Katrin Rössger, Andy Neilson, and Jens M. Kelm 19 Toward Mitochondrial Medicine: Challenges in Rodent Modeling of Human Mitochondrial Dysfunction 305David A. Dunn, Michael H. Irwin, Walter H. Moos, Kosta Steliou, and Carl A. Pinkert 20 Measurement of Oxygen Metabolism In Vivo 315M. P. J. van Diemen, R. Ubbink, F. M. Münker, E. G. Mik, and G. J. Groeneveld 21 Detection of Mitochondrial Toxicity Using Zebrafish 323Sherine S. L. Chan and Tucker Williamson 22 MiRNA as Biomarkers of Mitochondrial Toxicity 347Terry R. Van Vleet and Prathap Kumar Mahalingaiah 23 Biomarkers of Mitochondrial Injury After Acetaminophen Overdose: Glutamate Dehydrogenase and Beyond 373Benjamin L. Woolbright and Hartmut Jaeschke 24 Acylcarnitines as Translational Biomarkers of Mitochondrial Dysfunction 383Richard D. Beger, Sudeepa Bhattacharyya, Pritmohinder S. Gill, and Laura P. James 25 Mitochondrial DNA as a Potential Translational Biomarker of Mitochondrial Dysfunction in Drug]Induced Toxicity Studies 395Afshan N. Malik 26 Predicting Off]Target Effects of Therapeutic Antiviral Ribonucleosides: Inhibition of Mitochondrial RNA Transcription 407Jamie J. Arnold and Craig E. Cameron 27 Imaging of Mitochondrial Toxicity in the Kidney 419Andrew M. Hall, Joana R. Martins, and Claus D. Schuh 28 Imaging Mitochondrial Membrane Potential and Inner Membrane Permeability 429Anna]Liisa Nieminen, Venkat K. Ramshesh, and John J. Lemasters 29 Quantifying Skeletal Muscle Mitochondrial Function In Vivo by 31P Magnetic Resonance Spectroscopy 443Graham J. Kemp Volume 2 List of Contributors xiii Foreword xxv Part 4 Reports from the Clinic 457 30 Statin and Fibrate]Induced Dichotomy of Mitochondrial Function 459Viruna Neergheen, Alex Dyson, Luke Wainwright, and Iain P. Hargreaves 31 Friend or Foe: Can Mitochondrial Toxins Lead to Similar Benefits as Exercise? 475Sofia Annis, Adeel Safdar, Eduardo Biala, Ayesha Saleem, Housaiyin Li, Priya Gandhi, Zoe Fleischmann, Carmen Castaneda]Sceppa, Jonathan L. Tilly, Dori C. Woods, and Konstantin Khrapko 32 Involvement of Mitochondrial Dysfunction on the Toxic Effects Caused by Drugs of Abuse and Addiction 487Daniel José Barbosa, João Paulo Capela, Maria de Lourdes Bastos, and Félix Carvalho 33 Drug]Induced Mitochondrial Toxicity during Pregnancy 509Diana Luz Juárez-Flores, Ana Sandra Hernández, Laura Garcia, Mariona Guitart]Mampel, Marc Catalan]Garcia, Ingrid Gonzalez]Casacuberta, Jose César Milisenda, Josep Maria Grau, Francesc Cardellach, Constanza Morén, and Glòria Garrabou 34 Mitochondrial Toxicity in Children and Adolescents Exposed to Antiretroviral Therapy 521Antoni Noguera]Julian, Eneritz Velasco]Arnaiz, and Clàudia Fortuny 35 Drug]Induced Mitochondrial Cardiomyopathy and Cardiovascular Risks in Children 529Neha Bansal, Mariana Gerschenson, Tracie L. Miller, Stephen E. Sallan, Jason Czachor, Hiedy Razoky, Ashley Hill, Miriam Mestre, and Steven E. Lipshultz 36 Role of Mitochondrial Dysfunction in Linezolid]Induced Lactic Acidosis 547Alessandro Santini, Dario Ronchi, Daniela Piga, and Alessandro Protti 37 Metformin and Lactic Acidosis 559Jean]Daniel Lalau 38 Lessons Learned from a Phase I Clinical Trial of Mitochondrial Complex I Inhibition 563Cecilia C. Low Wang, Jeffrey L. Galinkin, and William R. Hiatt 39 Pharmacological Activation of Mitochondrial Biogenesis for the Treatment of Various Pathologies 569Whitney S. Gibbs, Natalie E. Scholpa, Craig C. Beeson, and Rick G. Schnellmann 40 Mitochondrial Toxicity Induced by Chemotherapeutic Drugs 593Luciana L. Ferreira, Ana Raquel Coelho, Paulo J. Oliveira, and Teresa Cunha]Oliveira Part 5 Environmental Toxicants and Mitochondria 613 41 The Mitochondrial Exposome 615Douglas I. Walker, Kurt D. Pennell, and Dean P. Jones 42 Central Mitochondrial Signaling Mechanisms in Response to Environmental Agents: Integrated Omics for Visualization 639Young]Mi Go, Karan Uppal, and Dean P. Jones 43 Detection of Mitochondrial Toxicity of Environmental Pollutants Using Caenorhabditis elegans 655Laura L. Maurer, Anthony L. Luz, and Joel N. Meyer 44 Persistent Organic Pollutants, Mitochondrial Dysfunction, and Metabolic Syndrome 691Hong Kyu Lee and Youngmi Kim Pak 45 Cigarette Smoke and Mitochondrial Damage 709Jalal Pourahmad, Marjan Aghvami, Mohammad Hadi Zarei, and Parvaneh Naserzadeh Index 727

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Book SynopsisA guide to state-of-the-art molecular tools for monitoring and managing the toxigenicity of cyanobacteria Runaway eutrophication and climate change has made the monitoring and management of toxigenic organisms in the world s bodies of water more urgent than ever.Table of ContentsList of Contributors xix About the Editors xxiii About the Book xxvii Preface xxix Acknowledgments xxxi 1 Introduction 1Rainer Kurmayer, Kaarina Sivonen, and Nico Salmaso 1.1 A Brief Historical Overview 1 1.2 The Genetic Basis of Toxin Production 2 1.2.1 Microcystin and Nodularin 2 1.2.2 Cylindrospermopsin 5 1.2.3 Saxitoxin 6 1.2.4 Anatoxin 8 1.3 Application of Molecular Tools 8 1.4 Laboratory Safety Issues 13 1.5 References 14 2 Sampling and Metadata 19Rainer Kurmayer, Guntram Christiansen, Konstantinos Kormas, Wim Vyverman, Elie Verleyen, Vitor Ramos, Vitor Vasconcelos, and Nico Salmaso 2.1 Introduction 19 2.2 Handling of Samples 20 2.3 Sample Contamination 21 2.4 Sampling 21 2.4.1 Quantitative Depth-Integrated and Discrete Sampling 21 2.4.2 Qualitative Plankton Net Sampling 22 2.4.3 Surface (Scum Material) Sampling 22 2.4.4 Benthic (Terrestrial) Cyanobacteria Sampling 22 2.4.5 Food Supplement Sampling 22 2.4.6 Isolation of Single Colonies/Filaments 22 2.5 Subsampling Food Supplement Samples 23 2.6 Sampling of Nucleic Acids 23 2.7 General Conclusions 24 2.8 References 24 SOP 2.1 Sampling and Filtration (DNA) 26Rainer Kurmayer and Konstantinos Kormas SOP 2.1.1 Introduction 26 SOP 2.1.2 Experimental 26 SOP 2.1.3 Procedure 27 SOP 2.1.4 Notes 28 SOP 2.1.5 References 29 SOP 2.2 Sampling of Benthic Cyanobacteria 29Wim Vyverman and Elie Verleyen SOP 2.2.1 Introduction 29 SOP 2.2.2 Experimental 30 SOP 2.2.3 Procedure 30 SOP 2.2.4 Notes 31 SOP 2.2.5 References 31 SOP 2.3 Isolation of Single Cyanobacteria Colonies/Filaments 32 Rainer Kurmayer SOP 2.3.1 Introduction 32 SOP 2.3.2 Experimental 32 SOP 2.3.3 Procedure 33 SOP 2.3.4 Notes 33 SOP 2.3.5 References 33 SOP 2.4 Sampling Food Supplements 34Vitor Ramos, Cristiana Moreira, and Vitor Vasconcelos SOP 2.4.1 Introduction 34 SOP 2.4.2 Experimental 35 SOP 2.4.3 Procedure (Fig. 8.3) 35 SOP 2.4.4 Notes 36 SOP 2.4.5 References 36 SOP 2.5 Sampling and Filtration (RNA) 37Rainer Kurmayer and Guntram Christiansen SOP 2.5.1 Introduction 37 SOP 2.5.2 Experimental 37 SOP 2.5.3 Procedure 38 SOP 2.5.4 Notes 38 SOP 2.5.5 References 38 SOP 2.6 Sampling of Abiotic and Biotic Data and Recording Metadata 39Elie Verleyen, Maxime Sweetlove, Dagmar Obbels, and Wim Vyverman SOP 2.6.1 Introduction 39 SOP 2.6.2 Experimental 39 SOP 2.6.3 Type of Metadata and Additional Biotic and Abiotic Data 40 SOP 2.6.4 Notes 41 SOP 2.6.5 References 42 3 Isolation, Purification, and Cultivation of Toxigenic Cyanobacteria 43Sigrid Haande, Iwona Jasser, Muriel Gugger, Camilla H.C. Hagman, Annick Wilmotte, and Andreas Ballot 3.1 Introduction 43 3.2 Methodical Principles for Cyanobacterial Isolation, Purification, and Cultivation 44 3.2.1 Sampling, Identification, and Treatments Prior to the Isolation of Cyanobacteria 44 3.2.2 Traditional Techniques for the Isolation and Purification of Cyanobacteria 45 3.2.3 Culture Media Preparation 47 3.2.4 Cultivation Conditions 48 3.3 General Conclusions 49 3.4 References 49 SOP 3.1 Isolation, Purification, and Clonal Isolate Testing 51Sigrid Haande, Camilla H.C. Hagman, and Andreas Ballot SOP 3.1.1 Introduction 51 SOP 3.1.2 Experimental 51 SOP 3.1.3 Procedure 52 SOP 3.1.4 Notes 54 SOP 3.1.5 References 54 SOP 3.2 Isolation of Picocyanobacterial Cells by Flow Cytometer (FCM) Sorting 55Ewa Koz³owska and Iwona Jasser SOP 3.2.1 Introduction 55 SOP 3.2.2 Experimental 56 SOP 3.2.3 Procedure 56 SOP 3.2.4 Notes 58 SOP 3.2.5 References 59 SOP 3.3 Axenization 60Muriel Gugger SOP 3.3.1 Introduction 60 SOP 3.3.2 Experimental 60 SOP 3.3.3 Procedure 61 SOP 3.3.4 Notes 63 SOP 3.3.5 References 63 SOP 3.4 Culture Media (Solid and Liquid) 64Sigrid Haande, Camilla H.C. Hagman, and Andreas Ballot SOP 3.4.1 Introduction 64 SOP 3.4.2 Experimental 64 SOP 3.4.3 Procedure 65 SOP 3.4.4 Notes 68 SOP 3.4.5 References 68 SOP 3.5 Strain Maintenance (Living Cultures) 69Sigrid Haande, Camilla H.C. Hagman, and Andreas Ballot SOP 3.5.1 Introduction 69 SOP 3.5.2 Experimental 69 SOP 3.5.3 Procedure 70 SOP 3.5.4 Notes 72 SOP 3.5.5 References 73 SOP 3.6 Cryopreservation and Recovery 73Muriel Gugger SOP 3.6.1 Introduction 73 SOP 3.6.2 Experimental 74 SOP 3.6.3 Procedure 75 SOP 3.6.4 Notes 78 SOP 3.6.5 References 78 4 Taxonomic Identification of Cyanobacteria by a Polyphasic Approach 79Annick Wilmotte, H. Dail Laughinghouse IV, Camilla Capelli, Rosmarie Rippka, and Nico Salmaso 4.1 Introduction 79 4.2 Nomenclature and Classification of Cyanobacteria 82 4.3 Microscopy 84 4.3.1 Light Microscopy 84 4.3.2 Autofluorescence Microscopy 86 4.4 Molecular Markers: Single Loci 87 4.5 Molecular Markers: Multiple Loci 94 4.5.1 Multilocus Sequence Typing (MLST) and Multilocus Sequence Analysis (MLSA) 94 4.5.2 Genome-Based Extension of MLST and MLSA 96 4.6 Molecular Typing Methods Based on Gel Electrophoresis 96 4.7 Denaturing Gradient Gel Electrophoresis (DGGE) 97 4.8 Taxonomic and Molecular Databases 97 4.9 The Polyphasic Approach 98 4.10 Final Considerations 105 4.11 References 106 SOP 4.1 Taxonomic Identification by Light Microscopy 120Nico Salmaso, Rosmarie Rippka, and Annick Wilmotte SOP 4.1.1 Introduction 120 SOP 4.1.2 Experimental 121 SOP 4.1.3 References 124 SOP 4.2 Polyphasic Approach on Cyanobacterial Strains 125Nico Salmaso, Camilla Capelli, Rosmarie Rippka, and Annick Wilmotte SOP 4.2.1 Introduction 125 SOP 4.2.2 Experimental 126 SOP 4.2.3 References 131 5 Nucleic Acid Extraction 135Elke Dittmann, Anne Rantala-Ylinen, Vitor Ramos, Vitor Vasconcelos, Guntram Christiansen, and Rainer Kurmayer 5.1 Introduction 135 5.2 Specific Extraction Procedures and Storage 137 5.2.1 DNA Extraction from Laboratory Strains 137 5.2.2 DNA Extraction from Field Samples 137 5.2.3 DNA Extraction from Food Supplements 137 5.2.4 RNA Extraction from Laboratory Strains 138 5.2.5 RNA Extraction from Field Samples 138 5.2.6 Single Colony and Filament Analysis 138 5.2.7 Whole Genome Amplification 139 5.2.8 Nucleic Acid Storage 139 5.3 References 139 SOP 5.1 Standard DNA Isolation Technique for Cyanobacteria 140Elke Dittmann SOP 5.1.1 Introduction 140 SOP 5.1.2 Experimental 140 SOP 5.1.3 Procedure 141 SOP 5.1.4 Notes 141 SOP 5.1.5 References 142 SOP 5.2 DNA Isolation Protocol for Cyanobacteria with Extensive Mucilage 143Guntram Christiansen, Elisabeth Entfellner, and Rainer Kurmayer SOP 5.2.1 Introduction 143 SOP 5.2.2 Experimental 143 SOP 5.2.3 Procedure 144 SOP 5.2.4 Notes 145 SOP 5.2.5 References 145 SOP 5.3 Quantitative DNA Isolation from Filters 145Rainer Kurmayer SOP 5.3.1 Introduction 146 SOP 5.3.2 Experimental 146 SOP 5.3.3 Procedure 147 SOP 5.3.4 Notes 148 SOP 5.3.5 References 148 SOP 5.4 Genomic DNA Extraction from Single Filaments/Colonies for Multiple PCR Analyses 149Guntram Christiansen, Chen Qin, and Rainer Kurmayer SOP 5.4.1 Introduction 149 SOP 5.4.2 Experimental 149 SOP 5.4.3 Procedure 150 SOP 5.4.4 Notes 151 SOP 5.4.5 References 151 SOP 5.5 Whole Genome Amplification Using Bacteriophage Phi29 DNA Polymerase 151Guntram Christiansen and Rainer Kurmayer SOP 5.5.1 Introduction 151 SOP 5.5.2 Experimental 152 SOP 5.5.3 Procedure 152 SOP 5.5.4 Notes 152 SOP 5.5.5 Reference 153 SOP 5.6 DNA Extraction from Food Supplements 153Vitor Ramos, Cristiana Moreira, and Vitor Vasconcelos SOP 5.6.1 Introduction 153 SOP 5.6.2 Experimental 153 SOP 5.6.3 Procedure 154 SOP 5.6.4 Notes 155 SOP 5.6.5 References 156 SOP 5.7 RNA Extraction from Cyanobacteria 156Guntram Christiansen and Rainer Kurmayer SOP 5.7.1 Introduction 156 SOP 5.7.2 Experimental 156 SOP 5.7.3 Procedure 158 SOP 5.7.4 Notes 158 SOP 5.7.5 References 159 SOP 5.8 cDNA Synthesis 159Guntram Christiansen and Rainer Kurmayer SOP 5.8.1 Introduction 159 SOP 5.8.2 Experimental 159 SOP 5.8.3 Procedure 160 SOP 5.8.4 Notes 161 SOP 5.8.5 References 161 6 Conventional PCR 163Elke Dittmann, Anne Rantala-Ylinen, Kaarina Sivonen, Ilona Ga²ga³a, Joanna Mankiewicz-Boczek, Samuel Cirés, Andreas Ballot, Guntram Christiansen, Rainer Kurmayer, Vitor Ramos, Vitor Vasconcelos, and Martin Saker 6.1 Introduction 163 6.2 Principle of PCR and Available Enzymes 164 6.2.1 Primer Development 165 6.2.2 Setup of PCR Conditions for DNA and Single Colony Analysis 168 6.2.3 Gel Electrophoresis and Documentation 168 6.2.4 Troubleshooting of PCR Results 168 6.2.5 PCR Product Downstream Processing (RFLP, Cloning, Sequencing) 169 6.3 Special Notes 170 6.4 References 170 SOP 6.1 PCR Detection of Microcystin Biosynthesis Genes Combined with RFLP Differentiation of the Producing Genus 172Elke Dittmann SOP 6.1.1 Introduction 172 SOP 6.1.2 Experimental 172 SOP 6.1.3 Procedure 173 SOP 6.1.4 Notes 174 SOP 6.1.5 Reference 174 SOP 6.2 PCR Detection of Microcystin and Nodularin Biosynthesis Genes in the Cyanobacterial Orders Oscillatoriales, Chroococcales, Stigonematales, and Nostocales 175Elke Dittmann, Joanna Mankiewicz-Boczek, and Ilona Ga²ga³a SOP 6.2.1 Introduction 175 SOP 6.2.2 Experimental 175 SOP 6.2.3 Procedure 177 SOP 6.2.4 Notes 177 SOP 6.2.5 References 178 SOP 6.3 Genus-Specific PCR Detection of Microcystin Biosynthesis Genes in Anabaena/Nodularia and Microcystis and Planktothrix, Respectively 179Anne Rantala-Ylinen and Kaarina Sivonen SOP 6.3.1 Introduction 179 SOP 6.3.2 Experimental 179 SOP 6.3.3 Procedure 181 SOP 6.3.4 Notes 181 SOP 6.3.5 References 181 SOP 6.4 PCR Detection of Anatoxin Biosynthesis Genes Combined with RFLP Differentiation of the Producing Genus 182Anne Rantala-Ylinen and Kaarina Sivonen SOP 6.4.1 Introduction 182 SOP 6.4.2 Experimental 182 SOP 6.4.3 Procedure 183 SOP 6.4.4 Notes 184 SOP 6.4.5 Reference 184 SOP 6.5 PCR Detection of the Saxitoxin Biosynthesis Genes, sxtA, sxtX, sxtH, sxtG, and sxtI 185Andreas Ballot and Samuel Cirés SOP 6.5.1 Introduction 185 SOP 6.5.2 Experimental 187 SOP 6.5.3 Procedure 187 SOP 6.5.4 Notes 188 SOP 6.5.5 References 189 SOP 6.6 PCR Detection of the Cylindrospermopsin Biosynthesis Gene cyrJ 189Samuel Cirés and Andreas Ballot SOP 6.6.1 Introduction 189 SOP 6.6.2 Experimental 190 SOP 6.6.3 Procedure 191 SOP 6.6.4 Notes 191 SOP 6.6.5 References 192 SOP 6.7 PCR from Single Filament of Toxigenic Planktothrix 193Qin Chen, Guntram Christiansen, and Rainer Kurmayer SOP 6.7.1 Introduction 193 SOP 6.7.2 Experimental 193 SOP 6.7.3 Procedure 194 SOP 6.7.4 Notes 195 SOP 6.7.5 References 195 SOP 6.8 Analysis of Microcystin Biosynthesis Gene Subpopulation Variability in Planktothrix 196Rainer Kurmayer SOP 6.8.1 Introduction 196 SOP 6.8.2 Experimental 196 SOP 6.8.3 Procedure 197 SOP 6.8.4 Notes 197 SOP 6.8.5 References 198 SOP 6.9 PCR Detection of Microcystin Biosynthesis Genes from Food Supplements 199Vitor Ramos, Cristiana Moreira, and Vitor Vasconcelos SOP 6.9.1 Introduction 199 SOP 6.9.2 Experimental 199 SOP 6.9.3 Procedure 201 SOP 6.9.4 Notes 202 SOP 6.9.5 References 203 7 Quantitative PCR 205Anne Rantala-Ylinen, Henna Savela, Kaarina Sivonen, and Rainer Kurmayer 7.1 Introduction 205 7.2 Primer/Probe Design 206 7.3 Optimization 208 7.4 Absolute Quantification 208 7.5 Relative Quantification 209 7.6 Calibration of qPCR Results 209 7.7 General Conclusions 210 7.8 References 210 SOP 7.1 Optimization of qPCR Assays 211Rainer Kurmayer SOP 7.1.1 Introduction 211 SOP 7.1.2 Experimental 211 SOP 7.1.3 Procedure 212 SOP 7.1.4 Notes 213 SOP 7.1.5 References 213 SOP 7.2 Calibration of qPCR Results 214Rainer Kurmayer SOP 7.2.1 Introduction 214 SOP 7.2.2 Experimental 214 SOP 7.2.3 Procedure 215 SOP 7.2.4 Notes 217 SOP 7.2.5 References 217 SOP 7.3 Quantification of Potentially Microcystin/Nodularin-Producing Anabaena, Microcystis, Planktothrix, and Nodularia 218Anne Rantala-Ylinen, Kaarina Sivonen, and Rainer Kurmayer SOP 7.3.1 Introduction 218 SOP 7.3.2 Experimental 219 SOP 7.3.3 Procedure 219 SOP 7.3.4 Notes 221 SOP 7.3.5 References 221 SOP 7.4 Relative Quantification of Microcystis or Planktothrix mcy Genotypes Using qPCR 222Rainer Kurmayer SOP 7.4.1 Introduction 222 SOP 7.4.2 Experimental 222 SOP 7.4.3 Procedure 224 SOP 7.4.4 Notes 225 SOP 7.4.5 References 225 SOP 7.5 Quantification of Transcript Amounts of mcy Genes in Planktothrix 226Guntram Christiansen and Rainer Kurmayer SOP 7.5.1 Introduction 226 SOP 7.5.2 Experimental 226 SOP 7.5.3 Procedure 227 SOP 7.5.4 Notes 228 SOP 7.5.5 References 228 SOP 7.6 Quantification of Potentially Cylindrospermopsin-Producing Chrysosporum ovalisporum 229Rehab El-Shehawy and Antonio Quesada SOP 7.6.1 Introduction 229 SOP 7.6.2 Experimental 229 SOP 7.6.3 Procedure 230 SOP 7.6.4 Notes 231 SOP 7.6.5 References 231 SOP 7.7 qPCR Detection of the Paralytic Shellfish Toxin Biosynthesis Gene sxtB 231Henna Savela SOP 7.7.1 Introduction 231 SOP 7.7.2 Experimental 232 SOP 7.7.3 Procedure 233 SOP 7.7.4 Notes 234 SOP 7.7.5 References 234 SOP 7.8 Application of the Minimum Information for Publication of Quantitative Real-Time PCR Experiments (MIQE) Guidelines to Quantitative Analysis of Toxic Cyanobacteria 234Henna Savela SOP 7.8.1 Introduction 234 SOP 7.8.2 Sampling 235 SOP 7.8.3 Sample Preparation and DNA Extraction 235 SOP 7.8.4 Target Information and Oligonucleotide Design 235 SOP 7.8.5 qPCR Protocol 238 SOP 7.8.6 qPCR Validation 239 SOP 7.8.7 Data Analysis 239 SOP 7.8.8 Reference 239 8 DNA (Diagnostic) and cDNA Microarray 241Anne Rantala-Ylinen, Kaarina Sivonen, and Annick Wilmotte 8.1 DNA (Diagnostic) Microarray 241 8.1.1 Introduction 241 8.1.2 Methodological Principles 242 8.1.3 General Conclusions 243 8.1.4 References 243 8.2 cDNA Microarray for Cyanobacteria 244Hans C.P. Matthijs and J. Merijn Schuurmans 8.2.1 Introduction 244 8.2.2 Principles of Microarray Use 244 8.2.3 Considerations for Experimental Design 245 8.2.4 Microarray: Practical Approach 246 8.2.5 Microarray: Data Analysis 246 8.2.6 References 246 SOP 8.1 DNA-Chip Detection of Potential Microcystin and Nodularin Producing Cyanobacteria in Environmental Water Samples 248Anne Rantala-Ylinen and Kaarina Sivonen SOP 8.1.1 Introduction 248 SOP 8.1.2 Experimental 249 SOP 8.1.3 Procedure 250 SOP 8.1.4 Notes 253 SOP 8.1.5 References 253 SOP 8.2 cDNA Microarrays for Cyanobacteria 254J. Merijn Schuurmans and Hans C.P. Matthijs SOP 8.2.1 Introduction 254 SOP 8.2.2 Experimental 254 SOP 8.2.3 Procedure 256 SOP 8.2.4 Notes 259 SOP 8.2.5 Reference 261 9 Analysis of Toxigenic Cyanobacterial Communities through Denaturing Gradient Gel Electrophoresis 263Iwona Jasser, Aleksandra Bukowska, Jean-Francois Humbert, Kaisa Haukka, and David P. Fewer 9.1 Introduction 263 9.2 Main Applications of the Method 264 9.3 Possible Applications 264 9.4 DGGE Procedure 265 9.5 General Conclusions Including Pros and Cons of the Method 267 9.6 Optimization of the Method and Troubleshooting 267 9.7 References 268 SOP 9.1 DGGE-mcyA Conditions 270Aleksandra Bukowska and Iwona Jasser SOP 9.1.1 Introduction 270 SOP 9.1.2 Experimental 270 SOP 9.1.3 Procedure 272 SOP 9.1.4 Notes 275 SOP 9.1.5 References 275 10 Monitoring of Toxigenic Cyanobacteria Using Next-Generation Sequencing Techniques 277Li Deng, Maxime Sweetlove, Stephan Blank, Dagmar Obbels, Elie Verleyen, Wim Vyverman, and Rainer Kurmayer 10.1 Introduction 277 10.2 Specific Procedures 279 10.2.1 16S rRNA Gene Amplicon Library Preparation 279 10.2.2 Amplicon Purification, Quantification and Pooling 280 10.2.3 Sequencing 280 10.2.4 Bioinformatic Exploration of Sequencing Results 281 10.2.5 General Conclusions Including Pros and Cons of the Method 281 10.2.6 References 281 10.3 Bioinformatic Processing of Amplicon Sequencing Datasets 283Maxime Sweetlove, Dagmar Obbels, Elie Verleyen, Igor S. Pessi, Annick Wilmotte, and Wim Vyverman 10.3.1 Introduction 283 10.3.2 Sequencing Platforms 283 10.3.3 Data Formats 284 10.3.4 Error Associated with NGS Data 285 10.3.5 OTU Delineation: Choosing a Similarity Threshold 286 10.3.6 Conclusions 286 10.4 References 286 SOP 10.1 Standard Technique to Generating 16S rRNA PCR Amplicons for NGS 288Li Deng, Stephan Blank, Guntram Christiansen, and Rainer Kurmayer SOP 10.1.1 Introduction 288 SOP 10.1.2 Experimental 288 SOP 10.1.3 Procedure 289 SOP 10.1.4 Notes 290 SOP 10.1.5 References 290 SOP 10.2 Bioinformatics Analysis for NGS Amplicon Sequencing 291Maxime Sweetlove, Dagmar Obbels, Elie Verleyen, Igor S. Pessi, Annick Wilmotte, and Wim Vyverman SOP 10.2.1 Introduction 291 SOP 10.2.2 Experimental 291 SOP 10.2.3 Practical Tips and Alternatives for Quality Filtering 298 SOP 10.2.4 References 298 11 Application of Molecular Tools in Monitoring Cyanobacteria and Their Potential Toxin Production 301Vitor Ramos, Cristiana Moreira, Joanna Mankiewicz-Boczek, and Vitor Vasconcelos 11.1 Introduction 301 11.2 Possible Applications 303 11.3 Checklist of Publications, Applications and Lessons from Practice 315 11.3.1 Molecular-Based Studies on (Toxic) Cyanobacteria: Overview of Methods Being Used, and Generic Findings and Concerns 315 11.3.2 The Need for Complementary Approaches 316 11.3.3 Interpreting Results 316 11.3.4 Choice of Molecular Tools for Toxigenicity Assessment 317 11.3.5 Common and Possible Applications of Molecular Tools 318 11.4 General Conclusions 321 11.5 Acknowledgments 324 11.6 References 324 Appendix: Supplementary Tables 335 Cyanobacterial Species Cited in the Book 376 Glossary 379 Index 393

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Book SynopsisThe metal-catalyzed amination of aryl and alkenyl electrophiles has developed into a widely used methodology for the synthesis of natural products, active pharmaceutical ingredients, agricultural chemicals, and materials for molecular electronics. Copper catalysts promote the coupling of a wide range of nitrogen nucleophiles, including amines, amides, and heteroaromatic nitrogen compounds with aryl and alkenyl halides. The reactivity profile of copper catalysts is complementary to that of palladium catalysts in many cases. Copper catalysts are highly effective with less nucleophilic nitrogen nucleophiles, such as amides and azoles, whereas palladium catalysts are more effective with more nucleophilic amine nucleophiles. Copper is an attractive alternative to palladium due to its significantly lower cost. In addition, high activity palladium catalysts require expensive and often air-sensitive ligands, whereas the modern copper systems use relatively stable and inexpensive diamine orTable of ContentsForeword vii Preface ix Copper-Catalyzed Amination of Aryl and Alkenyl Electrophiles 1Kevin H. Shaughnessy, Engelbert Ciganek, and Rebecca B. DeVasher Index 675

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