Industrial chemistry and chemical engineering Books

Book SynopsisBusiness Chemistry: How to Build and Sustain Thriving Businesses in the Chemical Industry is a concise text aimed at chemists, other natural scientists, and engineers who want to develop essential management skills. Written in an accessible style with the needs of managers in mind, this book provides an introduction to essential management theory, models, and practical tools relevant to the chemical industry and associated branches such as pharmaceuticals and consumer goods. Drawing on first-hand management experience and in-depth research projects, the authors of this book outline the key topics to build and sustain businesses in the chemical industry. The book addresses important topics such as strategy and new business development, describes global trends that shape chemical companies, and looks at recent issues such as business model innovation. Features of this practitioner-oriented book include: Eight chapters covering all the management topics relevant to Table of ContentsList of Contributors xi Preface xv Part I Strategy 1 1 Management Challenges in the Chemical and Pharmaceutical Industry 3Jens Leker and Hannes Utikal 1.1 Introducing the Chemical Industry as a Source of Innovation and Prosperity 3 1.2 Characteristics of the Chemical and Pharmaceutical Industry 4 1.2.1 Product and Process Characteristics 5 1.2.2 Market Characteristics 7 1.3 Business Transformation in the Chemical Industry 9 1.3.1 Business Transformation and Organizational Change Processes 10 1.3.2 Drivers for Change 12 1.3.3 Fields of Business Transformation 14 1.4 Managerial Challenges in the Chemical Industry 15 1.4.1 Creating Strategic Learning Processes 16 1.4.2 Managing Value Chains Across the Globe 17 1.4.3 Optimizing Processes 19 1.4.4 Creating Product, Process, and Business Model Innovations 22 1.4.5 Developing Human Resources 23 1.5 Summary 25 References 26 2 Principles of Strategy: How to Develop Strategy 31Jens Leker and Tobias Lewe 2.1 The First Day for CEO Walter Brown 31 2.2 Strategy Definitions and Their Interrelations – A Framework for Mindful Strategic Management 34 2.3 Historic and Current Trends in Strategic Management 38 2.4 Strategy Development Process 46 2.5 Industry Dynamics, Signaling Systems, and the Effect of Trends 50 2.6 Summary 55 References 56 3 Strategic Analysis: Understanding the Strategic Environment of the Firm 59Jens Leker and Manuel Bauer 3.1 Strategic Analysis to Improve a Firm’s Performance 60 3.2 Industry Analysis 63 3.3 The Resource‐based View in the Context of Strategic Analysis 74 3.3.1 Underlining Assumptions for the Resource‐based View 76 3.3.2 VRIN/O Characteristics 79 3.4 Dynamism of Markets 87 3.5 Dynamic Capabilities 91 3.5.1 Capacity (1): Sensing and Shaping Opportunities and Threats 96 3.5.2 Capacity (2): Seizing the Opportunity 98 3.5.3 Capacity (3): Reconfiguring 99 3.6 Summary 103 References 104 4 Management of Business Cooperation 109Theresia Theurl and Eric Meyer 4.1 Cooperation and Corporate Strategy 110 4.1.1 What Does Cooperation Mean? 110 4.1.2 Why Is the Management of Cooperation Different? 113 4.2 How Cooperation Can Help to Achieve Corporate Objectives 115 4.2.1 Cost Advantages 115 4.2.2 Access to Resources, Know‐how and Technologies 116 4.2.3 Access to Markets 118 4.2.4 Time Advantages 119 4.2.5 Distribution of Risks 119 4.3 Morphologies of Cooperation 119 4.3.1 Horizontal, Vertical and Lateral Cooperation 119 4.3.2 Types of Cooperation 121 4.3.3 Strategic Alliance 121 4.3.4 Value Chain Cooperation 123 4.3.5 Project Cooperation 124 4.3.6 Networks and Virtual Enterprises 126 4.3.7 Cooperative 128 4.3.8 Joint Venture 129 4.4 Management of Business Cooperation: A Process Model 129 4.4.1 The Management Process 129 4.4.2 Strategic Positioning 132 4.4.2.1 Market Analysis 132 4.4.2.2 Company Analysis 135 4.4.3 Preparation 138 4.4.3.1 Partner Choice 138 4.4.3.2 Competition Law and Cooperation 142 4.5 Institutionalisation 143 4.5.1 Institutionalisation of Cooperation Management 143 4.5.2 Rules and Rights 145 4.5.3 “Cooperative Transfer Prices” 146 4.6 Operational Management of a Cooperation 147 4.6.1 Monitoring 147 4.6.2 Influence and Communication 148 4.7 Monitoring Cooperation Success 149 4.8 Summary 151 References 151 Part II Innovation 155 5 Principles of Research, Technology, and Innovation 157Jens Leker, Thibaut Lenormant, and Gerald Kirchner 5.1 What Is Innovation and Why Do You Need It? 157 5.1.1 Temporality 159 5.1.2 Content 160 5.1.3 Subjectivity 160 5.1.4 Intensity 163 5.1.5 Normativity 166 5.2 Sources of Innovation 168 5.2.1 Technology‐push Versus Demand‐pull 168 5.2.1.1 Environmental Scanning 172 5.2.1.2 Causal Models 173 5.2.1.3 Delphi 173 5.2.1.4 Extrapolations 173 5.3 Organizing for Innovation 174 5.3.1 The Innovation System 174 5.3.2 The Organization of R&D Departments 176 5.3.3 Closed and Open Innovation 179 5.4 Managing the Innovation Process: Stage‐Gate® 184 5.4.1 Stage 1 “Ideas Management” 185 5.4.2 Stage 2 “Feasibility” 186 5.4.3 Stage 3 “Lab Development” 187 5.4.4 Stage 4 “Scale‐up” 188 5.4.5 Stage 5 “Ramp‐up” 189 5.5 Summary 190 References 191 6 New Business Development – Recognizing and Establishing New Business Opportunities 195Daniel Witthaut and Stephan von Delft 6.1 New Business Development: Management in Unknown Areas 196 6.2 Innovation Strategy 197 6.3 Organizational Structure and Culture 200 6.4 Searching for New Business Opportunities 203 6.4.1 Why Should We Search for New Business Ideas? 204 6.4.2 What Kinds of Business Ideas Are Requested and Hence Searched for? 204 6.4.3 Where Do You Search for New Business Ideas? 204 6.4.4 Looking Outside the Boundaries of the Firm 206 6.5 Selecting New Business Opportunities 207 6.5.1 The R‐W‐W Screen 208 6.5.2 Understanding and Mapping the Whole Value Chain 214 6.5.3 Discovery‐driven Planning 215 6.5.4 Portfolio Management 218 6.6 Implementing the New Business Concept 220 6.7 Learning: Capturing the Value from Lessons Learned 225 6.7.1 Learning from Failures: Post-completion Audits 225 6.7.2 KPIs for Measuring the Success of an NBD Unit 226 6.8 Summary 228 References 228 7 Designing and Transforming Business Models 231Stephan von Delft 7.1 Business Model Design: Essential Management Decisions 232 7.1.1 Business Models at BASF 241 7.1.2 Business Models at P&G 246 7.2 Strategy, Business Model and Tactics 249 7.3 Business Model Innovation 252 7.4 The Role of Business Models in the Chemical and Pharmaceutical Industry 263 7.4.1 Value Growth in‐ and out‐side the Core 264 7.4.2 New Technologies – New Applications 266 7.4.3 Shifts in Competition 268 7.4.4 New Ways of Value Creation 270 7.5 Summary 272 References 273 8 External Integration: Why, When, and How to Integrate Suppliers and Customers 277Carsten Gelhard and Irina Tiemann 8.1 Introduction 278 8.1.1 Why Do Companies Integrate External Partners? 278 8.1.2 The Sources of Innovation 279 8.2 Customer Integration 281 8.2.1 Degree of Collaborative Activities with Customers 281 8.2.1.1 Listening to the Voice of the Customer 281 8.2.1.2 Customer Integration (outsourcing) 282 8.2.1.3 Customer Co‐creation 283 8.2.2 Up‐ and Down‐sides of Collaborative Activities with Customers 285 8.2.2.1 Mutual Learning and Trial and Error 285 8.2.2.2 Innovativeness 286 8.2.2.3 Reduction of Market Failure 287 8.2.2.4 Customer Relationship Management 288 8.2.2.5 Increased Dependency and Uncertainty 289 8.2.2.6 Associated Costs 289 8.2.3 Typologies of Customer Co‐creation 290 8.2.3.1 Co‐ideation 290 8.2.3.2 Co‐development 297 8.2.3.3 Co‐launch 299 8.2.3.4 Co‐design 299 8.2.3.5 Co‐production 300 8.2.3.6 Co‐marketing 300 8.2.3.7 Co‐usage 300 8.2.4 Designing and Assessing Customer Co‐creation Practices 301 8.2.5 BASF as Best Practice for Providing Customized Solutions 305 8.3 Supplier Integration 309 8.3.1 Emergence of Chemical Supplier‐induced Innovations 309 8.3.2 Typologies of Supplier Integration and Roles 311 8.3.3 Supplier Willingness to Be Involved in the New Product Development 316 8.3.4 Value Creation and Supplier Relationship 316 8.3.5 How Do You Attract the Most Innovative Chemical Suppliers? 318 8.4 Invisible for Black & White – A Best Practice for Collaborating with Both Suppliers and Customers 322 8.5 Summary 324 References 326 Index 333

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Book SynopsisColloid and Surface Chemistry is a subject of immense importance and implications both to our everyday life and numerous industrial sectors, ranging from coatings and materials to medicine and biotechnology.Table of ContentsPreface xi Useful Constants xvi Symbols and Some Basic Abbreviations xvii About the Companion Web Site xx 1 Introduction to Colloid and Surface Chemistry 1 1.1 What are the colloids and interfaces? Why are they important? Why do we study them together? 1 1.1.1 Colloids and interfaces 3 1.2 Applications 4 1.3 Three ways of classifying the colloids 5 1.4 How to prepare colloid systems 6 1.5 Key properties of colloids 7 1.6 Concluding remarks 7 Appendix 1.1 8 Problems 9 References 10 2 Intermolecular and Interparticle Forces 11 2.1 Introduction – Why and which forces are of importance in colloid and surface chemistry? 11 2.2 Two important long-range forces between molecules 12 2.3 The van der Waals forces 15 2.3.1 Van der Waals forces between molecules 15 2.3.2 Forces between particles and surfaces 16 2.3.3 Importance of the van der Waals forces 21 2.4 Concluding remarks 25 Appendix 2.1 A note on the uniqueness of the water molecule and some of the recent debates on water structure and peculiar properties 26 References for the Appendix 2.1 28 Problems 29 References 33 3 Surface and Interfacial Tensions – Principles and Estimation Methods 34 3.1 Introduction 34 3.2 Concept of surface tension – applications 34 3.3 Interfacial tensions, work of adhesion and spreading 39 3.3.1 Interfacial tensions 39 3.3.2 Work of adhesion and cohesion 43 3.3.3 Spreading coefficient in liquid–liquid interfaces 44 3.4 Measurement and estimation methods for surface tensions 45 3.4.1 The parachor method 46 3.4.2 Other methods 48 3.5 Measurement and estimation methods for interfacial tensions 50 3.5.1 “Direct” theories (Girifalco–Good and Neumann) 51 3.5.2 Early “surface component” theories (Fowkes, Owens–Wendt, Hansen/Skaarup) 52 3.5.3 Acid–base theory of van Oss–Good (van Oss et al., 1987) – possibly the best theory to-date 57 3.5.4 Discussion 59 3.6 Summary 60 Appendix 3.1 Hansen solubility parameters (HSP) for selected solvents 61 Appendix 3.2 The “φ” parameter of the Girifalco–Good equation (Equation 3.16) for liquid–liquid interfaces. Data from Girifalco and Good (1957, 1960) 66 Problems 67 References 72 4 Fundamental Equations in Colloid and Surface Science 74 4.1 Introduction 74 4.2 The Young equation of contact angle 74 4.2.1 Contact angle, spreading pressure and work of adhesion for solid–liquid interfaces 74 4.2.2 Validity of the Young equation 77 4.2.3 Complexity of solid surfaces and effects on contact angle 78 4.3 Young–Laplace equation for the pressure difference across a curved surface 79 4.4 Kelvin equation for the vapour pressure, P, of a droplet (curved surface) over the “ordinary” vapour pressure Psat for a flat surface 80 4.4.1 Applications of the Kelvin equation 81 4.5 The Gibbs adsorption equation 82 4.6 Applications of the Gibbs equation (adsorption, monolayers, molecular weight of proteins) 83 4.7 Monolayers 86 4.8 Conclusions 89 Appendix 4.1 Derivation of the Young–Laplace equation 90 Appendix 4.2 Derivation of the Kelvin equation 91 Appendix 4.3 Derivation of the Gibbs adsorption equation 91 Problems 93 References 95 5 Surfactants and Self-assembly. Detergents and Cleaning 96 5.1 Introduction to surfactants – basic properties, self-assembly and critical packing parameter (CPP) 96 5.2 Micelles and critical micelle concentration (CMC) 99 5.3 Micellization – theories and key parameters 106 5.4 Surfactants and cleaning (detergency) 112 5.5 Other applications of surfactants 113 5.6 Concluding remarks 114 Appendix 5.1 Useful relationships from geometry 115 Appendix 5.2 The Hydrophilic–Lipophilic Balance (HLB) 116 Problems 117 References 119 6 Wetting and Adhesion 121 6.1 Introduction 121 6.2 Wetting and adhesion via the Zisman plot and theories for interfacial tensions 122 6.2.1 Zisman plot 122 6.2.2 Combining theories of interfacial tensions with Young equation and work of adhesion for studying wetting and adhesion 124 6.2.3 Applications of wetting and solid characterization 130 6.3 Adhesion theories 141 6.3.1 Introduction – adhesion theories 141 6.3.2 Adhesive forces 144 6.4 Practical adhesion: forces, work of adhesion, problems and protection 147 6.4.1 Effect of surface phenomena and mechanical properties 147 6.4.2 Practical adhesion – locus of failure 148 6.4.3 Adhesion problems and some solutions 149 6.5 Concluding remarks 154 Problems 155 References 160 7 Adsorption in Colloid and Surface Science – A Universal Concept 161 7.1 Introduction – universality of adsorption – overview 161 7.2 Adsorption theories, two-dimensional equations of state and surface tension–concentration trends: a clear relationship 161 7.3 Adsorption of gases on solids 162 7.3.1 Adsorption using the Langmuir equation 163 7.3.2 Adsorption of gases on solids using the BET equation 164 7.4 Adsorption from solution 168 7.4.1 Adsorption using the Langmuir equation 168 7.4.2 Adsorption from solution – the effect of solvent and concentration on adsorption 171 7.5 Adsorption of surfactants and polymers 173 7.5.1 Adsorption of surfactants and the role of CPP 173 7.5.2 Adsorption of polymers 174 7.6 Concluding remarks 179 Problems 180 References 184 8 Characterization Methods of Colloids – Part I: Kinetic Properties and Rheology 185 8.1 Introduction – importance of kinetic properties 185 8.2 Brownian motion 185 8.3 Sedimentation and creaming (Stokes and Einstein equations) 187 8.3.1 Stokes equation 187 8.3.2 Effect of particle shape 188 8.3.3 Einstein equation 190 8.4 Kinetic properties via the ultracentrifuge 191 8.4.1 Molecular weight estimated from kinetic experiments (1 = medium and 2 = particle or droplet) 193 8.4.2 Sedimentation velocity experiments (1 = medium and 2 = particle or droplet) 193 8.5 Osmosis and osmotic pressure 193 8.6 Rheology of colloidal dispersions 194 8.6.1 Introduction 194 8.6.2 Special characteristics of colloid dispersions’ rheology 196 8.7 Concluding remarks 198 Problems 198 References 201 9 Characterization Methods of Colloids – Part II: Optical Properties (Scattering, Spectroscopy and Microscopy) 202 9.1 Introduction 202 9.2 Optical microscopy 202 9.3 Electron microscopy 204 9.4 Atomic force microscopy 206 9.5 Light scattering 207 9.6 Spectroscopy 209 9.7 Concluding remarks 210 Problems 210 References 210 10 Colloid Stability – Part I: The Major Players (van der Waals and Electrical Forces) 211 10.1 Introduction – key forces and potential energy plots – overview 211 10.1.1 Critical coagulation concentration 213 10.2 van der Waals forces between particles and surfaces – basics 214 10.3 Estimation of effective Hamaker constants 215 10.4 vdW forces for different geometries – some examples 217 10.4.1 Complex fluids 219 10.5 Electrostatic forces: the electric double layer and the origin of surface charge 219 10.6 Electrical forces: key parameters (Debye length and zeta potential) 222 10.6.1 Surface or zeta potential and electrophoretic experiments 223 10.6.2 The Debye length 225 10.7 Electrical forces 228 10.7.1 Effect of particle concentration in a dispersion 229 10.8 Schulze–Hardy rule and the critical coagulation concentration (CCC) 230 10.9 Concluding remarks on colloid stability, the vdW and electric forces 233 10.9.1 vdW forces 233 10.9.2 Electric forces 234 Appendix 10.1 A note on the terminology of colloid stability 235 Appendix 10.2 Gouy–Chapman theory of the diffuse electrical double-layer 236 Problems 238 References 242 11 Colloid Stability – Part II: The DLVO Theory – Kinetics of Aggregation 243 11.1 DLVO theory – a rapid overview 243 11.2 DLVO theory – effect of various parameters 244 11.3 DLVO theory – experimental verification and applications 245 11.3.1 Critical coagulation concentration and the Hofmeister series 245 11.3.2 DLVO, experiments and limitations 247 11.4 Kinetics of aggregation 255 11.4.1 General – the Smoluchowski model 255 11.4.2 Fast (diffusion-controlled) coagulation 255 11.4.3 Stability ratio W 255 11.4.4 Structure of aggregates 257 11.5 Concluding remarks 264 Problems 265 References 268 12 Emulsions 269 12.1 Introduction 269 12.2 Applications and characterization of emulsions 269 12.3 Destabilization of emulsions 272 12.4 Emulsion stability 273 12.5 Quantitative representation of the steric stabilization 275 12.5.1 Temperature-dependency of steric stabilization 276 12.5.2 Conditions for good stabilization 277 12.6 Emulsion design 278 12.7 PIT – Phase inversion temperature of emulsion based on non-ionic emulsifiers 279 12.8 Concluding remarks 279 Problems 280 References 282 13 Foams 283 13.1 Introduction 283 13.2 Applications of foams 283 13.3 Characterization of foams 285 13.4 Preparation of foams 287 13.5 Measurements of foam stability 287 13.6 Destabilization of foams 288 13.6.1 Gas diffusion 289 13.6.2 Film (lamella) rupture 290 13.6.3 Drainage of foam by gravity 291 13.7 Stabilization of foams 293 13.7.1 Changing surface viscosity 293 13.7.2 Surface elasticity 293 13.7.3 Polymers and foam stabilization 295 13.7.4 Additives 296 13.7.5 Foams and DLVO theory 296 13.8 How to avoid and destroy foams 296 13.8.1 Mechanisms of antifoaming/defoaming 297 13.9 Rheology of foams 299 13.10 Concluding remarks 300 Problems 301 References 302 14 Multicomponent Adsorption 303 14.1 Introduction 303 14.2 Langmuir theory for multicomponent adsorption 304 14.3 Thermodynamic (ideal and real) adsorbed solution theories (IAST and RAST) 306 14.4 Multicomponent potential theory of adsorption (MPTA) 312 14.5 Discussion. Comparison of models 315 14.5.1 IAST – literature studies 315 14.5.2 IAST versus Langmuir 315 14.5.3 MPTA versus IAST versus Langmuir 317 14.6 Conclusions 317 Acknowledgments 319 Appendix 14.1 Proof of Equations 14.10a,b 319 Problems 319 References 320 15 Sixty Years with Theories for Interfacial Tension – Quo Vadis? 321 15.1 Introduction 321 15.2 Early theories 321 15.3 van Oss–Good and Neumann theories 331 15.3.1 The two theories in brief 331 15.3.2 What do van Oss–Good and Neumann say about their own theories? 333 15.3.3 What do van Oss–Good and Neumann say about each other’s theories? 334 15.3.4 What do others say about van Oss–Good and Neumann theories? 335 15.3.5 What do we believe about the van Oss–Good and Neumann theories? 338 15.4 A new theory for estimating interfacial tension using the partial solvation parameters (Panayiotou) 339 15.5 Conclusions – Quo Vadis? 344 Problems 345 References 349 16 Epilogue and Review Problems 352 Review Problems in Colloid and Surface Chemistry 353 Index 358

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Book SynopsisThe book starts with an exposition of the relevant properties of ions and continues with a description of their solvation in the gas phase. The book contains a large amount of factual information in the form of extensive tables of critically examined data and illustrations of the points made throughout.Table of ContentsPreface ix 1 Introduction 1 1.1 The Significance and Phenomenology of Ions in Solution 1 1.2 List of Symbols and Abbreviations 5 2 Ions and Their Properties 10 2.1 Ions as Isolated Particles 10 2.1.1 Bare Ions 11 2.1.2 Ions in Clusters 26 2.2 Sizes of Ions 30 2.3 Ions in Solution 35 2.3.1 Thermodynamics of Ions in Aqueous Solutions 38 2.3.1.1 Heat Capacities of Aqueous Ions 38 2.3.1.2 Entropies of Aqueous Ions 39 2.3.1.3 Enthalpies of Formation of Aqueous Ions 43 2.3.1.4 Gibbs Energies of Formation of Aqueous Ions 44 2.3.1.5 Ionic Molar Volumes in Aqueous Solutions 44 2.3.2 Other Properties of Aqueous Ions 49 2.3.2.1 Ionic Conductivities in Aqueous Solutions 49 2.3.2.2 Ionic Self]Diffusion in Aqueous Solutions 50 2.3.2.3 Ionic Effects on the Viscosity 51 2.3.2.4 Ionic Effects on the Relaxation of NMR Signals 55 2.3.2.5 Ionic Dielectric Decrements 55 2.3.2.6 Ionic Effects on the Surface Tension 56 References 58 3 Solvents for Ions 63 3.1 Solvent Properties that Suit Ion Dissolution 63 3.2 Physical Properties of Solvents 64 3.2.1 Volumetric Properties 64 3.2.2 Thermodynamic Properties 69 3.2.3 Electrical, Optical, and Magnetic Properties 70 3.2.4 Transport Properties 75 3.3 Chemical Properties of Solvents 77 3.3.1 Structuredness 77 3.3.2 Solvent Properties Related to their Ion Solvating Ability 80 3.3.2.1 Polarity 81 3.3.2.2 Electron Pair Donicity and Ability to Accept a Hydrogen Bond 83 3.3.2.3 Hydrogen Bond Donicity and Electron Pair Acceptance 84 3.3.2.4 Softness 85 3.3.3 Solvents as Acids and Bases 86 3.3.4 Miscibility with and Solubility in Water 88 3.3.5 Spectroscopic and Electrochemical Windows 90 3.4 Properties of Binary Aqueous Cosolvent Mixtures 90 3.4.1 Physical Properties of Binary Aqueous Mixtures with Cosolvents 90 3.4.1.1 Thermodynamic Properties of the Mixtures 92 3.4.1.2 Some Electrical, Optical, and Transport Properties of the Mixtures 98 3.4.2 Chemical Properties of Binary Aqueous Mixtures with Cosolvents 98 3.4.2.1 Structuredness 98 3.4.2.2 Properties Related to the Ion Solvating Ability 101 References 104 4 Ion Solvation in Neat Solvents 107 4.1 The Solvation Process 107 4.2 Thermodynamics of Ion Hydration 109 4.2.1 Gibbs Energies of Ion Hydration 109 4.2.1.1 Accommodation of the Ion in a Cavity 110 4.2.1.2 Electrostatic Interactions 110 4.2.2 Entropies of Ion Hydration 116 4.2.3 Enthalpies of Ion Hydration 116 4.3 Transfer Thermodynamics into Nonaqueous Solvents 117 4.3.1 Selection of an Extra]Thermodynamic Assumption 117 4.3.2 Thermodynamics of Transfer of Ions into Nonaqueous Solvents 118 4.3.2.1 Gibbs Energies of Transfer 118 4.3.2.2 Enthalpies of Transfer 126 4.3.2.3 Entropies of Transfer 130 4.3.2.4 Ionic Heat Capacities in Nonaqueous Solvents 130 4.3.2.5 Ionic Volumes in Nonaqueous Solvents 133 4.4 The Structure of Solvated Ions 135 4.4.1 Hydration Numbers from Diffraction Studies 138 4.4.2 Hydration Numbers from Computer Simulations 139 4.4.3 Hydration Numbers from Bulk Properties 141 4.4.4 Solvation Numbers in Nonaqueous Solvents 147 4.5 The Dynamics of Solvated Ions 147 4.5.1 The Mobility of Ions in Solution 147 4.5.2 Rate of Solvent Exchange Near Ions 150 4.6 Acid/Base Properties of Ions in Solution 151 References 153 5 Mutual Effects of Ions and Solvents 156 5.1 Ion Effects on the Structure of Solvents 156 5.1.1 Experimental Studies of Ion Effects on the Structure of Solvents 156 5.1.1.1 Self]diffusion of Water Molecules 156 5.1.1.2 Viscosity B]Coefficients 157 5.1.1.3 NMR Signal Relaxation 159 5.1.1.4 Dielectric Relaxation 159 5.1.1.5 Vibrational Spectroscopy 160 5.1.1.6 X]Ray Absorption and Scattering 162 5.1.1.7 Structural Entropy 163 5.1.1.8 Transfer from Light to Heavy Water 165 5.1.1.9 Internal Pressure 168 5.1.1.10 Some Other Experimental Results 170 5.1.2 Computer Simulations of Ion Effects on the Structure of Solvents 170 5.2 Ion Effects on the Dynamics of the Solvent 171 5.2.1 Mean Residence Times of Solvent Molecules Near Ions 171 5.2.2 Experimental Studies of Ion Effects on the Solvent Orientation Dynamics 174 5.2.2.1 Ultrafast Infrared Spectroscopy 174 5.2.2.2 High]frequency Dielectric Relaxation Spectroscopy 176 5.2.2.3 NMR Relaxation Times 178 5.2.3 Computer Simulations of Reorientation Times 180 5.3 Solvent Effects on the Properties of Ions in Solution 180 5.3.1 Bulk Properties 180 5.3.2 Molecular Properties 186 References 187 6 Ions in Mixed Solvents 193 6.1 Ion Transfer into Solvent Mixtures 194 6.2 Properties of Ions in Solvent Mixtures 199 6.2.1 Thermodynamic Properties of Ions in Mixed Solvents 199 6.2.2 Transport Properties of Ions in Mixed Solvents 203 6.3 Preferential Solvation of Ions 205 6.3.1 Spectroscopic Studies 207 6.3.2 Results from Thermodynamic Data 210 6.3.2.1 The QLQC Method 211 6.3.2.2 The IKBI Method 213 6.3.2.3 Treatments Based on Stepwise Solvent Replacements 215 References 216 7 Interactions of Ions with Other Solutes 219 7.1 Ion–Ion Interactions 219 7.1.1 Activity Coefficients of Electrolyte Solutions 220 7.1.2 Ion Hydration Related to Ion–Ion Interactions 223 7.2 Ion Association 227 7.2.1 Electrostatic Theory of Ion Association 230 7.2.1.1 Activity Coefficients of Neutral Ion Pairs 231 7.2.2 Methods for Studying Ion Association 232 7.2.3 Thermodynamic Quantities Pertaining to Ion Association 234 7.2.4 Aggregation of Ions in Solutions 237 7.3 Salting]in and Salting]out 239 7.3.1 Empirical Setschenow Constant Data 240 7.3.2 Interpretation of Salting Phenomena 240 References 244 8 Applications of Solutions of Ions 247 8.1 Applications in Electrochemistry 248 8.1.1 Batteries and Supercapacitors 248 8.1.2 Solvent]Independent pH and Electrode Potential Scales 251 8.2 Applications in Hydrometallurgy 257 8.3 Applications in Separation Chemistry 259 8.3.1 Solvent Extraction of Alkali Metal Cations 259 8.3.2 Solvation of Ionizable Drug Molecules 262 8.4 Applications to Chemical Reaction Rates 264 8.5 Solvated Ions in Biophysical Chemistry 269 8.5.1 The Hofmeister Series 270 8.5.1.1 The Anion Hofmeister Series 270 8.5.1.2 The Cation Hofmeister Series 271 8.5.1.3 Interpretation of the Hofmeister series 272 8.5.2 Water Structure Effects of Ions 275 8.5.3 Some Aspects of Protein Hydration 277 References 279 Author Index 000 Subject Index 000

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Book SynopsisStereoelectronic Effects illustrates the utility of stereoelectronic concepts using structure and reactivity of organic molecules An advanced textbook that provides an up-to-date overview of the field, starting from the fundamental principles Presents a large selection of modern examples of stereoelectronic effects in organic reactivity Shows practical applications of stereoelectronic effects in asymmetric catalysis, photochemical processes, bioorganic chemistry and biochemistry, inorganic and organometallic reactivity, supramolecular chemistry and materials science Trade Review"This book is highly recommended to every chemist and particularly to every student to work through this book. The higher understanding thus obtained in many chemical fields will be beneficial throughout every phase of chemical education and work. It should furthermore be perfectly suitable as accompanying book for an advanced course on this topic." (Angewandte, 1 February 2017)Table of ContentsAcknowledgement ix Supplementory Material x 1 Introduction 1 1.1 Stereoelectronic effects – orbital interactions in control of structure and reactivity 1 1.2 Orbital interactions in theoretical chemistry 3 1.3 The birth of stereoelectronic concepts in organic chemistry 4 References 6 2 Direct Effects of Orbital Overlap on Reactivity 8 2.1 Bond formation without bond breaking: types of overlap in two-orbital interactions 9 2.1.1 Factors controlling σ-bond overlap 12 2.2 Bond formation coupled with bond breaking 25 2.2.1 Three-orbital interactions: stereoelectronic reasons for the preferred trajectories of intermolecular attack at a chemical bond 25 2.3 Stereoelectronics of supramolecular interactions 29 2.3.1 FMO interactions in intermolecular complexes 29 2.3.2 Expanding the palette of supramolecular interactions: from H-bonding to Li-, halogen, pnictogen, chalcogen and tetrel binding 30 References 36 3 Beyond Orbital Overlap: Additional Factors Important for Orbital Interactions. Classifying Delocalizing Interactions 42 3.1 Electronic count: two]electron, one]electron and three]electron bonds 43 3.2 Isovalent vs. sacrificial conjugation 48 3.3 Neutral, negative, and positive hyperconjugation 49 References 52 4 Computational and Theoretical Approaches for Studies of Stereoelectronic Effects 54 4.1 Quantifying orbital interactions 54 4.2 Localized orbitals from delocalized wavefunctions 56 References 60 5 General Stereoelectronic Trends – Donors, Acceptors, and Chameleons 62 5.1 Three types of delocalization: conjugation, hyperconjugation, and σ-conjugation 62 5.2 Geminal and vicinal interactions 63 5.3 Stereoelectronic main rule: antiperiplanarity 64 5.3.1 Effects of bond polarity 65 5.3.2 Polarity-induced acceptor anisotropy 68 5.4 Scales of donor and acceptor ability of orbitals: polarization, hybridization, and orbital energy effects 68 5.4.1 Donors 68 5.4.2 Acceptors 81 5.4.3 Stereoelectronic chameleons: donors masquerading as acceptors 84 5.5 Cooperativity of stereoelectronic effects and antiperiplanar lone pair hypothesis (ALPH) theory – several donors working together 91 5.6 Summary 92 References 92 6 Stereoelectronic Effects with Donor and Acceptor Separated by a Single Bond Bridge: The Broad Spectrum of Orbital Contributions to Conformational Analysis 97 6.1 σ/σ-Interactions 99 6.1.1 Rotational barrier in ethane 99 6.1.2 Axial/equatorial equilibrium in methylcyclohexane 105 6.1.3 The gauche effect 110 6.2 σ/π-Interactions 113 6.2.1 “Eclipsed” and “staggered” conformations of alkenes – stereoelectronic misnomers 114 6.2.2 Carbonyls 117 6.2.3 Strained bonds 121 6.3 p/σ-Interactions 122 6.3.1 Primary, secondary, tertiary carbocation stabilization 122 6.3.2 Hyperconjomers of cyclohexyl cations 124 6.3.3 β-Silicon effect and related β-effects 124 6.4 n/σ-Interactions 126 6.4.1 Anomeric effects 129 6.4.2 Reverse anomeric effect 142 6.4.3 “Anomeric effects without lone pairs”: beyond the n→σ* interactions 143 6.5 n/π-Interactions 147 6.5.1 Esters and related carboxylic acid derivatives 147 6.5.2 Vinyl ethers and enamines 157 6.6 π/π-Interactions 167 6.6.1 Hyperconjugation in alkynes and its relation to the “absence” of conjugation between two triple bonds in 1,3-diynes 168 References 170 7 Stereoelectronic Effects with Donor and Acceptor Separated by a Vinyl Bridge 183 7.1 σ/σ* interactions 184 7.1.1 Cis-effect: the case of two σ-acceptors 184 7.2 σ/π interactions: allenes vs. alkenes 185 7.2.1 Neutral systems 185 7.2.2 Anions 186 7.2.3 Positive conjugation and hyperconjugation in vinyl systems 187 7.2.4 σ→π* delocalization in allenes: allenyl silanes in reactions with electrophiles 188 7.3 Vinyl halides and their carbanions (transition from σC-H→σ*C]Hal to nC→σ*C-Hal interactions) 192 7.3.1 Heteroatom-containing systems 195 7.4 Diazenes and the isomerization of azo compounds 196 7.5 Antiperiplanarity in coordinated bond-breaking and bond-forming processes: eliminations, fragmentations and additions 199 7.6 Syn-periplanarity: the second best choice 207 References 208 8 Remote Stereoelectronic Effects 214 8.1 Extended through space interactions: homoconjugation and homohyperconjugation 215 8.1.1 Homoconjugation 215 8.1.2 Homoanomeric effects 217 8.1.3 Cross-hyperconjugation 223 8.2 Double hyperconjugation and through-bond interactions 223 8.3 Combined through-bond and through-space interactions 228 8.4 Symmetry and cooperativity effects in cyclic structures 229 8.4.1 Hyperaromaticity 229 8.4.2 σ-Aromaticity 230 8.4.3 Double aromaticity 231 References 231 9 Transition State Stabilization with Stereoelectronic Effects: Stereoelectronic Control of Reaction Bottlenecks 236 9.1 Torquoselectivity 240 9.2 Diastereoselection in nucleophilic addition to carbonyl compounds and other π-systems 243 9.3 Electrophilic addition to enamines 245 9.4 Hyperconjugative assistance to alkyne bending and alkyne cycloadditions 246 9.5 Negative conjugation – donation from oxygen lone pairs to breaking bonds 248 9.6 Remote lone pairs in radical reactions: fragmentations 251 References 254 10 Stereoelectronic Effects in Reaction Design 257 10.1 Static stereoelectronics 257 10.2 Dynamic stereoelectronics 259 References 273 11 Stereoelectronic Effects in Action: The Many Doors Opened by Orbital Interactions 275 11.1 Gauche effect (σ→σ* interactions) 275 11.2 Trans-effect – the cousin of gauche effect in organometallic chemistry 283 11.3 Anomeric effects (n→σ* interactions) 284 11.3.1 Cooperativity and anticooperativity in anomeric systems 288 11.3.2 Spectrum of armed and disarmed glycosides 289 11.3.3 Restoring exo-anomeric effect in carbasugars 294 11.4 Bioorganic chemistry and enzyme reactions 311 References 316 12 Probing Stereoelectronic Effects with Spectroscopic Methods 322 12.1 Infrared spectroscopy 323 12.1.1 Bohlmann effect 323 12.1.2 Red-shifting hydrogen bonds – an intermolecular version of the Bohlmann effect 331 12.2 Nuclear magnetic resonance spectroscopy 335 12.2.1 Stereoelectronic effects on chemical shifts 335 12.2.2 Diamagnetic effects in 1 H NMR 336 12.2.3 Paramagnetic effects in 13C NMR 338 12.2.4 Through-space interactions – γ]substituent effects 340 12.2.5 Stereoelectronic effects on coupling constants 342 12.3 Conclusion 368 References 368 Index 376

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Book SynopsisThe third edition of this best-selling book continues to offer a user-friendly, step-by-step introduction to all the key processes involved in bringing a drug to the market, including the performance of pre-clinical studies, the conduct of human clinical trials, regulatory controls, and even the manufacturing processes for pharmaceutical products. Concise and easy to read, Drugs: From Discovery to Approval, Third Edition quickly introduces basic concepts, then moves on to discuss target selection and the drug discovery process for both small and large molecular drugs. The third edition incorporates the latest developments and updates in the pharmaceutical community, provides more comprehensive coverage of topics, and includes more materials and case studies suited to college and university use. Biotechnology is a dynamic field with changes across R&D, clinical trials, manufacturing and regulatory processes, and the third edition of the text provides timely updates for thoTable of ContentsPreface xv 1 Introduction 1 1.1 Aim of this Book 1 1.2 An Overview of the Drug Discovery to Approval Process 2 1.3 The Pharmaceutical Industry 6 1.4 Economics of Drug Discovery and Development 11 1.5 Trends in Drug Discovery and Development 13 1.6 Case Study #1.1 15 1.7 Case Study #1.2 17 1.8 Summary of Important Points 20 1.9 Review Questions 20 1.10 Brief Answers and Explanations 21 1.11 Further Reading 22 2 Drug Discovery: Targets and Receptors 23 2.1 Drug Discovery Processes 23 2.2 Medical Needs 24 2.3 Target Identification 26content 2.4 Target Validation 33 2.5 Drug Interactions with Targets or Receptors 36 2.6 Enzymes 40 2.7 Receptors and Signal Transduction 42 2.8 Assay Development 52 2.9 Case Study #2.1 52 2.10 Case Study #2.2 53 2.11 Summary of Important Points 57 2.12 Review Questions 57 2.13 Brief Answers and Explanations 58 2.14 Further Reading 58 3 Drug Discovery: Small Molecule Drugs 61 3.1 Introduction 61 3.2 Irrational Approach 62 3.3 Rational Approach 67 3.4 Antisense Approach 85 3.5 RNA Interference Approach 88 3.6 Chiral Drugs 91 3.7 Closing Remarks 92 3.8 Case Study #3.1 94 3.9 Case Study #3.2 96 3.10 Summary of Important Points 98 3.11 Review Questions 99 3.12 Brief Answers and Explanations 99 3.13 Further Reading 100 4 Drug Discovery: Large Molecule Drugs 103 4.1 Introduction 103 4.2 Vaccines 105 4.3 Antibodies 117 4.4 Cytokines 128 4.5 Hormones 134 4.6 Gene Therapy 137 4.7 Stem Cells and Cell Therapy 139 4.8 Case Study #4.1 141 4.9 Case Study #4.2 144 4.10 Summary of Important Points 146 4.11 Review Questions 147 4.12 Brief Answers and Explanations 148 4.13 Further Reading 148 5 Drug Development and Preclinical Studies 151 5.1 Introduction 151 5.2 Pharmacodynamics 154 5.3 Pharmacokinetics 158 5.4 Toxicology 168 5.5 Animal Tests, In Vitro Assays, and In Silico Methods 172 5.6 Formulations and Delivery Systems 175 5.7 Nanotechnology 183 5.8 Case Study #5.1 184 5.9 Case Study #5.2 185 5.10 Summary of Important Points 187 5.11 Review Questions 188 5.12 Brief Answers and Explanations 188 5.13 Further Reading 189 6 Clinical Trials 191 6.1 Definition of Clinical Trial 191 6.2 Ethical Considerations 192 6.3 Clinical Trials 195 6.4 Regulatory Requirements for Clinical Trials 204 6.5 Clinical Data Management 215 6.6 Role of Regulatory Authorities 218 6.7 Gene Therapy Clinical Trial 218 6.8 Adaptive Clinical Trial 220 6.9 Meta-Analysis 221 6.10 Case Study #6.1 222 6.11 Case Study #6.2 226 6.12 Summary of Important Points 227 6.13 Review Questions 228 6.14 Brief Answers and Explanations 228 6.15 Further Reading 229 7 Regulatory Authorities 231 7.1 Role of Regulatory Authorities 231 7.2 US Food and Drug Administration 233 7.3 European Medicines Agency 236 7.4 Japan’s Pharmaceuticals and Medical Devices Agency (PMDA) 238 7.5 China Food and Drug Administration 240 7.6 India’s Central Drugs Standard Control Organization 240 7.7 Australia’s Therapeutic Goods Administration 241 7.8 Canada’s Health Canada 243 7.9 Other Regulatory Authorities 243 7.10 Authorities other than Drug Regulatory Agencies 243 7.11 International Conference on Harmonization 244 7.12 World Health Organization 245 7.13 Pharmaceutical Inspection Cooperation Scheme 246 7.14 Case Study # 7.1 246 7.15 Case Study # 7.2 249 7.16 Summary of Important Points 250 7.17 Review Questions 251 7.18 Brief Answers and Explanations 251 7.19 Further Reading 252 8 Regulatory Applications 253 8.1 Introduction 253 8.2 United States 254 8.3 European Union 272 8.4 Japan 280 8.5 China 282 8.6 India 287 8.7 Australia 287 8.8 Canada 287 8.9 Case Study #8.1 290 8.10 Case Study #8.2 292 8.11 Summary of Important Points 294 8.12 Review Questions 299 8.13 Brief Answers and Explanations 299 8.14 Further Reading 300 9 Good Manufacturing Practice: Regulatory Requirements 301 9.1 Introduction 301 9.2 United States 302 9.3 Europe 308 9.4 International Conference on Harmonization (ICH) 309 9.5 Pharmaceutical Inspection Cooperation Scheme (PIC/S) 311 9.6 Selected Core Elements of GMP 312 9.7 Selected GMP Systems 335 9.8 New cGMP Initiatives 350 9.9 Case Study #9.1 352 9.10 Case Study #9.2 358 9.11 Summary of Important Points 362 9.12 Review Questions 363 9.13 Brief Answers and Explanations 363 9.14 Further Reading 364 10 Good Manufacturing Practice: Drug Manufacturing 367 10.1 Introduction 367 10.2 GMP Manufacturing 371 10.3 GMP Inspection 372 10.4 Manufacture of Small Molecule APIs (Chemical Synthesis Methods) 379 10.5 Manufacture of Large Molecule APIs (Recombinant DNA Methods) 385 10.6 Finished Dosage Forms 394 10.7 Product Quality Review 398 10.8 Manufacturing Variations 399 10.9 Case Study #10.1 400 10.10 Case Study #10.2 404 10.11 Summary of Important Points 407 10.12 Review Questions 408 10.13 Brief Answers and Explanations 408 10.14 Further Reading 408 11 Future Perspectives 411 11.1 Past Advances and Future Challenges 411 11.2 Small Molecule Pharmaceutical Drugs 412 11.3 Large Molecule Biopharmaceutical Drugs 414 11.4 Traditional Medicine 414 11.5 Personalized Medicine 419 11.6 Gene Therapy 420 11.7 Cloning and Stem Cells 420 11.8 Old Age Diseases and Aging 423 11.9 Lifestyle Drugs 423 11.10 Performance-Enhancing Drugs 428 11.11 Chemical and Biological Terrorism 428 11.12 Transgenic Animals and Plants 432 11.13 Antibiotics Drug Resistance 433 11.14 Regulatory Issues 435 11.15 Intellectual Property Rights and Marketing Exclusivities 437 11.16 Bioethics 440 11.17 Concluding Remarks 442 11.18 Case Study #11.1 445 11.19 Case Study #11.2 447 11.20 Further Reading 449 Appendix 1 History of Drug Discovery and Development 451 A1.1 Early History of Medicine 451 A1.2 Drug Discovery and Development in the Middle Ages 453 A1.3 Foundation of Current Drug Discovery and Development 454 A1.4 Beginnings of Modern Pharmaceutical Industry 454 A1.5 Evolution of Drug Products 455 A1.6 Further Reading 456 Appendix 2 Cells, Nucleic Acids, Genes, and Proteins 457 A2.1 Cells 457 A2.2 Nucleic Acids 460 A2.3 Genes and Proteins 462 A2.4 Further Reading 468 Appendix 3 Selected Drugs and Their Mechanisms Of Action 469 Appendix 4 A DHFR Plasmid Vector 481 Appendix 5 Vaccine Production Methods 483 Appendix 6 Vaccines Approved By FDA 485 Appendix 7 Pharmacology/Toxicology Review Format 489 Appendix 8 Examples of General Biomarkers 495 Appendix 9 Toxicity Grading 499 Appendix 10 Health Systems in Selected Countries 505 Acronyms 509 Glossary 515 Index 519

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Book SynopsisA World History of Rubber helps readers understand and gain new insights into the social and cultural contexts of global production and consumption, from the nineteenth century to today, through the fascinating story of one commodity. Divides the coverage into themes of race, migration, and labor; gender on plantations and in factories; demand and everyday consumption; World Wars and nationalism; and resistance and independence Highlights the interrelatedness of our world long before the age of globalization and the global social inequalities that persist today Discusses key concepts of the nineteenth and twentieth centuries, including imperialism, industrialization, racism, and inequality, through the lens of rubber Provides an engaging and accessible narrative for all levels that is filled with archival research, illustrations, and maps Table of ContentsAcknowledgments ix Timeline xi Global Rubber and Tire Companies xvii Introduction: Why Rubber? 1 Global Connections 8 1 Race, Migration, and Labor 10 “Wild Rubber” and Early Industry 11 “Wild Rubber” and Empire 14 Plantations’ Progress: “Rationality and Efficiency” 17 Plantation Hierarchies 21 Race and Industry in the United States and Europe 29 2 Women and Gender on Plantations and in Factories 40 Gendering the Jungle and the Plantation 42 Asian Women on Plantations 44 European Women and Racism 48 The Colonizing Woman 50 Gendered Production in the United States and Europe 52 Rubber and Sex in Indochine 56 3 Demand and Everyday Consumption 61 Everyday Consumption on Southeast Asian Plantations 62 Class and Consumption in North America and Europe 64 Race and Consumption in Europe and North America 68 Gender and Consumption in Europe and North America 71 Gendering Reproduction 77 4 World Wars, Nationalism, and Imperialism 83 World War I 84 “See America First” on “Good Roads” 86 Flying for the Nation 88 Restricting Rubber in the Wake of War 90 American Assertions: Herbert Hoover and US Trade 91 Firestone and Friends 94 Firestone in Liberia 96 Germany: Colonies and Chemicals 99 World War II and the US Scramble for Rubber 102 Nazi Racism and Buna at Auschwitz 105 Imperialism and Nationalism in the Wake of World War II 107 5 Resistance and Independence 111 Plantations and Resistance 112 Global Economic Crisis and Plantation Labor 118 Success of the Smallholders 120 Plantations under the Japanese 124 Independence and Decolonization 126 United Rubber Workers 131 Conclusion: Forgetting and Remembering Rubber 137 Suggested Readings 142 Index 157

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Book SynopsisSince the publication of the successful first edition of the book in 2010, the field has matured and a large number of advancements have been made to the science of polymer nanotube nanocomposites (PNT) in terms of synthesis, filler surface modification, as well as properties. Moreover, a number of commercial applications have been realized. The aim of this second volume of the book is, thus, to update the information presented in the first volume as well as to incorporate the recent research and industrial developments. This edited volume brings together contributions from a variety of senior scientists in the field of polymer nanotube composites technology to shed light on the recent advances in these commercially important areas of polymer technology. The book provides the following features: Reviews the various synthesis techniques, properties and applications of the polymer nanocomposite systems. Describes the functionalization strategies for singleTable of ContentsPreface xiii 1 Polymer Nanotube Nanocomposites: A Review of Synthesis Methods, Properties and Applications 1 Joel Fawaz and Vikas Mittal 1.1 Introduction 2 1.2 Methods of Nanotube Nanocomposites Synthesis 4 1.3 Properties of Polymer Nanotube Nanocomposites 18 1.4 Applications 38 References 40 2 Functionalization Strategies for Single-Walled Carbon Nanotubes Integration into Epoxy Matrices 45 J.M. González-Domínguez, A.M. Díez-Pascual, A. Ansón-Casaos, M.A. Gómez-Fatou, and M. T. Martínez 2.1 Introduction 46 2.2 Covalent Strategies for the Production of SWCNT 51 2.3 Non-covalent Strategies for the Production of SWCNT/Epoxy Composites 62 2.4 Effect of Functionalization on the Epoxy Physical Properties 76 2.5 Applications of Functionalized SWCNTs in Epoxy Composites 104 2.6 Concluding Remarks and Future Outlook 106 Acknowledgements 108 References 109 3 Multiscale Modeling of Polymer?Nanotube Nanocomposites 117 Maenghyo Cho and Seunghwa Yang 3.1 Introduction 117 3.2 Molecular Modeling and Simulation of CNT-Polymer Nanocomposites 121 3.3 Micromechanics Modeling and Simulation of CNT-Polymer Nanocomposites 132 3.4 Fully Integrated Multiscale Model for Elastoplastic Behavior with Imperfect Interface 145 3.5 Conclusion and Perspective on Future Trends 158 References 160 4 SEM and TEM Characterization of Polymer Nanotube Nanocomposites 167 Francisco Solá 4.1 Introduction 167 4.2 Imaging CNTs in Polymer Matrices by SEM 168 4.3 Mechanical Properties of CNT/Polymer Nanocomposites by In-Situ SEM 172 4.4 Imaging CNT in Polymer Matrices by TEM 176 4.5 Mechanical Properties of CNT/Polymer Nanocomposites by In-Situ TEM 180 4.6 Conclusions and Future Outlook 181 Acknowledgement 182 References 183 5 Polymer-Nanotube Nanocomposites for Transfemoral Sockets 187 S. Arun and S. Kanagaraj 5.1 Introduction 188 5.2 Materials Used for the Socket System 190 5.3 Summary 204 Acknowledgements 204 References 204 6 Micro-Patterning of Polymer Nanotube Nanocomposites 211 Naga S. Korivi 6.1 Introduction 211 6.2 Micro-Patterning Methods 213 6.3 Conclusions 230 Acknowledgments 231 References 231 7 Carbon Nanotube-Based Hybrid Materials and Their Polymer Composites 239 Tianxi Liu, Wei Fan, and Chao Zhang 7.1 Introduction 240 7.2 Structures and Properties of Carbon Nanomaterials 242 7.3 Strategies for the Hybridization of CNTs with Carbon Nanomaterials 247 7.4 Preparation of CNT-Based Hybrid Reinforced Polymer Nanocomposites 257 7.5 Physical Properties of CNT-Based Hybrid Reinforced Polymer Nanocomposites 262 7.6 Summary 272 Acknowledgements 273 References 273 8 Polymer-Carbon Nanotube Nanocomposite Foams 279 Marcelo Antunes and José Ignacio Velasco 8.1 Introduction 279 8.2 Basic Concepts of Polymer Nanocomposite Foams 281 8.3 Main Polymer Nanocomposite Foaming Technologies 282 8.4 Polymer-Carbon Nanotube Nanocomposite Foams 287 8.5 Recent Developments and New Applications of Polymer- Carbon Nanotube Nanocomposite Foams 312 8.6 Conclusions 320 Acknowledgements 322 References 323 9 Processing and Properties of Carbon Nanotube/Polycarbonate Composites 333 Shailaja Pande, Bhanu Pratap Singh, and Rakesh Behari Mathur 9.1 Introduction 333 9.2 Fabrication/ Processing of CNT/PC Composites 335 9.3 Mechanical Properties of CNT/PC Composites 344 9.4 Electrical Properties of CNT/PC Composites 355 9.5 Conclusions 359 References 361 10 Advanced Microscopy Techniques for a Better Understanding of the Polymer/Nanotube Composite Properties 365 K. Masenelli-Varlot, C. Gauthier, L. Chazeau, F. Dalmas, T. Epicier, and J.Y. Cavaillé 10.1 Introduction 365 10.2 Near-Field Microscopies 367 10.3 Transmission Electron Microscopy 372 10.4 Scanning Electron Microscopy 387 10.5 Focused Ion Beam Microscopy 395 10.6 Conclusions 396 Acknowledgements 398 References 398 11 Visualization of CNTs in Polymer Composites 405 Wenjing Li and Wolfgang Bauhofer 11.1 Introduction 405 11.2 Experimental 408 11.3 Visualization of CNTs at High Accelerating Voltage (5-15 kV) 408 11.4 Visualization of CNTs at Low Accelerating Voltage (0.3-5 kV) 417 11.5 Essential Requirements and Tips for CNT Visualization 423 11.6 Conclusion 424 Acknowledgement 425 References (with DOI) 425 Reference List 426 12 Polymer Nanotube Composites: Latest Challenges and Applications 429 Amal M. K. Esawi and Mahmoud M. Farag 12.1 Carbon Nanotubes 430 12.2 Case Studies 440 12.3 Conclusions 459 References 460 Index

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Book SynopsisThis is a unique book with nearly 1000 problems and 50 case studies on open-ended problems in every key topic in chemical engineering that helps to better prepare chemical engineers for the future. The term open-ended problem basically describes an approach to the solution of a problem and/or situation for which there is not a unique solution. The Introduction to the general subject of open-ended problems is followed by 22 chapters, each of which addresses a traditional chemical engineering or chemical engineering-related topic. Each of these chapters contain a brief overview of the subject matter of concern, e.g., thermodynamics, which is followed by sample open-ended problems that have been solved (by the authors) employing one of the many possible approaches to the solutions. This is then followed by approximately 40-45 open-ended problems with no solutions (although many of the authors'' solutions are available for those who adopt the book for classroom or trainingTable of ContentsPreface xixAcknowledgements xxi Part I: Introduction to the Open-Ended Problem Approach 1Part II: Chemical Engineering Topics 131 Materials Science and Engineering 151.1 Overview 151.2 Crystallography of Perfect Crystals (CPC) 171.3 Crystallography of Real Crystals (CRC) 251.4 Materials of Construction 271.5 Resistivity 281.6 Semiconductors 291.7 Illustrative Open-Ended Problems 301.8 Open-Ended Problems 34References 372 Applied Mathematics 392.1 Overview 392.2 Differentiation and Integration 412.3 Simultaneous Linear Algebraic Equations 422.4 Nonlinear Algebraic Equations 432.5 Ordinary and Partial Differential Equation 442.6 Optimization 452.7 Illustrative Open-Ended Problems 482.8 Open-Ended Problems 51References 563 Stoichiometry 593.1 Overview 593.2 The Conservation Law 603.3 Conservation of Mass, Energy, and Momentum 623.4 Stoichiometry 643.5 Illustrative Open-Ended Problems 673.6 Open-Ended Problems 72References 774 Thermodynamics 794.1 Overview 794.2 Enthalpy Effects 814.3 Second Law Calculations 844.4 Phase Equilibrium 864.5 Chemical Reaction Equilibrium 884.6 Illustrative Open-Ended Problems 904.7 Open-Ended Problems 94References 975 Fluid Flow 995.1 Overview 995.2 Basic Laws 1015.3 Key Fluid Flow Equations 1025.4 Fluid-Particle Applications 1085.5 Illustrative Open-Ended Problems 1105.6 Open-Ended Problems 114References 1186 Heat Transfer 1196.1 Overview 1196.2 Conduction 1216.3 Convection 1226.4 Radiation 1256.5 Condensation, Boiling, Refrigeration, and Cryogenics 1266.6 Heat Exchangers 1276.7 Illustrative Open-Ended Problems 1296.8 Open-Ended Problems 134References 1397 Mass Transfer Operations 1417.1 Overview 1417.2 Absorption 1437.3 Adsorption 1487.4 Distillation 1527.5 Other Mass Transfer Processes 1587.6 Illustrative Open-Ended Problems 1607.7 Open-Ended Problems 163References 1668 Chemical Reactors 1698.1 Overview 1698.2 Chemical Kinetics 1718.3 Batch Reactors 1748.4 Continuous Stirred Tank Reactors (CSTRs) 1768.5 Tubular Flow Reactors 1788.6 Catalytic Reactors 1818.7 Thermal Effects 1848.8 Illustrative Open-Ended Problems 1878.9 Open-Ended Problems 192References 1969 Process Control and Instrumentation 1979.1 Overview 1979.2 Process Control Fundamentals 1999.3 Feedback Control 2039.4 Feedforward Control 2049.5 Cascade Control 2059.6 Alarms and Trips 2069.7 Illustrative Open-Ended Problems 2079.8 Open-Ended Problems 209References 21210 Economics and Finance10.1 Overview 21310.2 Capital Costs 21610.3 Operating Costs 21710.4 Project Evaluation 21810.5 Perturbation Studies in Optimization 21910.6 Principles of Accounting 22010.7 Illustrative Open-Ended Problems 22110.8 Open-Ended Problems 225References 23011 Plant Design 23311.1 Overview 23311.2 Preliminary Studies 23511.3 Process Schematics 23611.4 Material and Energy Balances 23711.5 Equipment Design 23811.6 Instrumentation and Controls 24011.7 Design Approach 24011.8 The Design Report 24211.9 Illustrative Open-Ended Problems 24311.10 Open-Ended Problems 246References 25012 Transport Phenomena 25312.1 Overview 25312.2 Development of Equations 25512.3 The Transport Equations 25612.4 Boundary and Initial Conditions 25712.5 Solution of Equations 25812.6 Analogies 25812.7 Illustrative Open-Ended Problems 26212.8 Open-Ended Problems 264References 26713 Project Management 26913.1 Overview 26913.2 Managing Project Activities 27113.3 Initiating 27213.4 Planning/Scheduling 27313.5 Gantt Charts 27513.6 Executing/Implementing 27613.7 Monitoring/Controlling 27713.8 Completion/Closing 27813.9 Reports 27913.10 Illustrative Open-Ended Problems 28013.11 Open-Ended Problems 284References 29114 Environmental Management 29314.1 Overview 29314.2 Environmental Regulations 29514.3 Classification, Sources, and Effects of Pollutants 29614.4 Multimedia Concerns 29714.5 ISO 14000 29814.6 The Pollution Prevention Concept 29914.7 Green Chemistry and Green Engineering 30014.8 Sustainability 30114.9 Illustrative Open-Ended Problems 30214.10 Open-Ended Problems 309References 31515 Environmental Health and Hazard Risk Assessment 31715.1 Overview 31715.2 Safety and Accidents 31915.3 Regulations 32015.4 Emergency Planning and Response 32115.5 Introduction to Environmental Risk Assessment 32215.6 Health Risk Assessment 32315.7 Hazard Risk Assessment 32615.8 Illustrative Open-Ended Problems 32915.9 Open-Ended Problems 333References 34116 Energy Management 34316.1 Overview 34316.2 Energy Resources 34516.3 Energy Quantity/Availability 34616.4 General Conservation Practices in Industry 34616.5 General Domestic Conservation Applications 34716.6 General Commercial Real Estate Conservation Applications 34816.7 Architecture and the Role of Urban Planning 34916.8 The U.S. Energy Policy/Independence 35016.9 Illustrative Open-Ended Problems 35216.10 Open-Ended Problems 355References 36117 Water Management 36317.1 Overview 36317.2 Water as a Commodity and as a Human Right 36517.3 The Hydrologic Cycle 36617.4 Water Usage 36717.5 Regulatory Status 36717.6 Acid Rain 37017.7 Treatment Processes 37117.8 Future Concerns 37217.9 Illustrative Open-Ended Problems 37317.10 Open-Ended Problems 376References 38118 Biochemical Engineering 8318.1 Overview 38318.2 Enzyme and Microbial Kinetics 38518.3 Enzyme Reaction Mechanisms 38618.4 Effectiveness Factor 38918.5 Design Procedures 39118.6 Illustrative Open-Ended Problems 39418.7 Open-Ended Problems 399References 40319 Probability and Statistics 40519.1 Overview 40519.2 Probability Definitions and Interpretations 40719.3 Introduction to Probability Distributions 40819.4 Discrete and Continuous Probability Distributions 41019.5 Contemporary Statistics 41019.6 Regression Analysis (3) 41119.7 Analysis of Variance 41219.8 Illustrative Open-Ended Problems 41319.9 Open-Ended Problems 418References 42520 Nanotechnology 42720.1 Overview 42720.2 Early History 42920.3 Fundamentals and Basic Principles 42920.4 Nanomaterials 43020.5 Production Methods 43120.6 Current Applications 43220.7 Environmental Concerns 43320.8 Future Prospects 43420.9 Illustrative Open-Ended Problems 43620.10 Open-Ended Problems 440References 44321 Legal Considerations 44521.1 Overview 44521.2 Intellectual Property Law 44721.3 Contract Law 44821.4 Tort Law 44821.5 Patents 44921.6 Infringement and Interferences 45121.7 Copyrights 45221.8 Trademarks 45321.9 The Engineering Professional Licensing Process 45421.10 Illustrative Open-Ended Problems 45421.11 Open-Ended Problems 45722 Ethics 46322.1 Overview 46322.2 The Present State 46422.3 Moral Issues 46622.4 Engineering Ethics 46722.5 Environmental Justice 46822.6 Illustrative Open-Ended Problems 47022.7 Open-Ended Problems 473References 480Part III: Term Projects 48323 Term Projects (2): Applied Mathematics 48523.1 Term Project 23.1 48623.2 Term Project 23.2 487References 48824 Term Projects (2): Stoichiometry 48924.1 Term Project 24.1 49024.2 Chemical Plant Solid Waste 493Reference 49325 Term Projects (2): Thermodynamics 49525.1 Estimating Combustion Temperatures 49625.2 Generating Entropy Data 496References 49726 Term Projects (6): Fluid Flow 49926.1 Pressure Drop - Velocity - Mesh Size Correlation 50026.2 Fanning?s Friction Factor: Equation Form 50026.3 An Improved Pressure Drop and Flooding Correlation 50326.4 Ventilation Model I 50526.5 Ventilation Model II 50626.6 Two ? Phase Flow 50627 Term Projects (4): Heat Transfer 50927.1 Wilson?s Method 51027.2 Heat Exchanger Network I 51127.3 Heat Exchanger Network II 51327.4 Heat Exchanger Network III 514References 51528 Term Projects (5): Mass Transfer Operations 51728.1 An Improved Absorber Design Procedure 51828.2 An Improved Adsorber Design Procedure 51928.3 Multicomponent Distillation Calculations 52028.4 A New Liquid-Liquid Extraction Process 52328.5 Designing and Predicting the Performance of Cooling Towers 525References 52629 Term Projects (2): Chemical Reactors 52929.1 Minimizing Volume Requirements for CSTRs in Series I 53029.2 Minimizing Volume Requirements for CSTRs in Series II 531References 53130 Term Projects (4): Plant Design 53330.1 Chemical Plant Shipping Facilities 53430.2 Plant Tank Farms 53530.3 Chemical Plant Storage Requirements 53630.4 Inside Battery Limits (ISBL) and Process Flow Approach 538References 54131 Term Projects (4): Environmental Management 54331.1 Dissolve The USEPA 54431.2 Solving Your Town's Sludge Problem 54731.3 Benzene Underground Storage Tank Leak 54931.4 An Improved MSDS Sheet 55132 Term Projects (4): Health and Hazard Risk Assessment 55332.1 Nuclear Waste Management 55432.2 An Improved Risk Management Program 55532.3 Bridge Rail Accident: Fault and Event Tree Analysis 55732.4 HAZOP: Tank Car Loading Facility 558References 56033 Term Projects (3): Unit Operations Laboratory Design Projects 56133.1 Hand Pump 56233.2 Rooftop Garden Bed 56333.3 Hydration Station Counter 564Reference 56634 Term Projects (4): Miscellaneous Topics 56734.1 Standardizing Project Management 56834.2 Monte Carlo Simulation: Bus Section Failures in Electrostatic Precipitators 56934.3 Hurricane and Flooding Concerns 57034.4 Meteorites 571References 573Index 575

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Book SynopsisA quick, easy-to-consult source of practical overviews on wide-ranging issues of concern for those responsible for the health and safety of workers This new and completely revised edition of the popular Handbook is an ideal, go-to resource for those who need to anticipate, recognize, evaluate, and control conditions that can cause injury or illness to employees in the workplace. Devised as a how-to guide, it offers a mix of theory and practice while adding new and timely topics to its core chapters, including prevention by design, product stewardship, statistics for safety and health, safety and health management systems, safety and health management of international operations, and EHS auditing. The new edition of Handbook of Occupational Safety and Health has been rearranged into topic sections to better categorize the flow of the chapters. Starting with a general introduction on management, it works its way up from recognition of hazards Table of ContentsContributors vii Foreword ix Part I Recognition and Control of Hazards 1 1. Recognition of Health Hazards in the Workplace 3Martin R. Horowitz and Marilyn F. Hallock 2. Information Resources for Occupational Safety and Health Professionals 37Ralph Stuart, James Stewart, and Robert Herrick 3. Ergonomics: Achieving System Balance Through Ergonomic Analysis and Control 49Graciela M. Perez 4. Evaluation of Exposure to Chemical Agents 89Jerry Lynch and Charles Chelton 5. Statistical Methods for Occupational Exposure Assessment 125David L. Johnson 6. Evaluation and Management of Exposure to Infectious Agents 147Janet M. Macher, Deborah Gold, Patricia Cruz, Jennifer L. Kyle, Timur S. Durrani, and Dennis Shusterman 7. Occupational Dermatoses 199David E. Cohen 8. Indoor Air Quality in Nonindustrial Occupational Environments 231Philip R. Morey and Richard Shaughnessy 9. Occupational Noise Exposure and Hearing Conservation 261Charles P. Lichtenwalner and Kevin Michael 10. Heat Stress 335Anne M. Venetta Richard and Ralph Collipi, Jr. 11. Radiation: Nonionizing and Ionizing Sources 359Donald L. Haes, Jr., and Mitchell S. Galanek 12. Enterprise Risk Management: An Integrated Approach 381Chris Laszcz‐Davis 13. Safety and Health in Product Stewardship 425Thomas Grumbles Part II General Control Practices 435 14. Prevention Through Design 437Frank M. Renshaw 15. How to Select and Use Personal Protective Equipment 469Richard J. Nill 16. Respiratory Protective Devices 495James S. Johnson 17. How to Establish Industrial Loss Prevention and Fire Protection 531Peter M. Bochnak 18. Philosophy and Management of Engineering Control 569Pamela Greenley and William A. Burgess 19. Environmental Health and Safety (EHS) Auditing 613Andrew McIntyre, Harmony Scofield, and Steven Trammell Part III Management Approaches 639 20. Addressing Legal Requirements and Other Compliance Obligations 641Thea Dunmire 21. Occupational Safety and Health Management 653Fred A. Manuele 22. Effective Safety and Health Management Systems: Management Roles and Responsibilities 671Fred A. Manuele 23. Safety and Health Management of International Operations 691S. Z. Mansdorf 24. The Systems Approach to Managing Occupational Health and Safety 701Victor M. Toy Index 717

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Book SynopsisRheology and Processing of Polymer Nanocomposites examines the current state of the art and new challenges in the characterization of nanofiller/polymer interactions, nanofiller dispersion, distribution, filler-filler interactions and interfaces in polymer nanocomposites.Table of ContentsList of Contributors xiii 1 Materials for Polymer Nanocomposites 1Jiji Abraham, Soney C. George, Rene Muller, Nandakumar Kalarikkal, and Sabu Thomas 1.1 Introduction, 1 1.3 Recent Developments and Opportunities in the Area of Polymer Nanocomposites, 16 1.4 Challenges in the Area of Polymer Nanocomposites, 17 1.5 Relationships of Macroscopic Rheological Properties to Nanoscale Structural Variables, 18 1.6 Conclusion, 19 Acknowledgments, 20 References, 20 2 Manufacturing Polymer Nanocomposites 29Yuvaraj Haldorai and Jae-Jin Shim 2.1 Introduction, 29 2.2 Nanofillers, 30 2.3 Polymer Matrices, 36 2.4 Preparation of Nanocomposites, 37 2.5 Characterization, 58 2.6 Conclusions, 60 References, 61 3 Rheology and Processing of Polymer Nanocomposites: Theory, Practice, and New Challenges 69Jean-Charles Majesté 3.1 Introduction, 69 3.2 Viscoelasticity of Nanocomposites, 72 3.3 Flow Properties of Nanocomposites, 92 3.4 Theory and Modeling of Nanocomposites Rheology, 103 3.5 Processing of Nanocomposites, 119 3.6 Conclusion and Futures Challenges, 125 Acknowledgments, 127 References, 127 4 Mixing of Polymers Using the Elongational Flow Mixer (RMX®) 135Rigoberto Ibarra-Gómez and René Muller 4.1 Introduction, 135 4.2 Polymer Blends, 136 4.3 Polymer Nanocomposites, 147 4.4 Elongational Flow Mixer (RMX®), 151 4.5 RMX® Mixing of Polymer Blends, 158 4.6 Mixing of Polymer Nanocomposites, 173 4.7 Concluding Remarks, 182 References, 182 5 Rheology and Processing of Polymer/Layered Silicate Nanocomposites 187Masami Okamoto 5.1 Introduction, 187 5.2 Nanostructure Development, 189 5.3 Novel Compounding Methods for Delamination of OMLFs, 199 5.4 Nanostructure and Rheological Properties, 202 5.5 Nanocomposite Foams, 222 5.6 Future Prospects, 230 References, 230 6 Processing and Rheological Behaviors of CNT/Polymer Nanocomposites 235Mohan Raja, Modigunta Jeevan Kumar Reddy, Kwang Ho Won, Jae Ik Kim, Sang Hun Cha, Han Na Bae, Dae Hyeon Song, Sung Hun Ryu, and Andikkadu Masilamani Shanmugharaj 6.1 Introduction, 235 6.2 Processing Techniques of Polymer/CNT Nanocomposites, 237 6.3 Rheological Properties of Polymer/Carbon Nanotube Composites, 254 6.4 Summary, 274 Acknowledgment, 274 References, 274 7 Unusual Phase Separation in PS Rich Blends with PVME in Presence of MWNTs 279Priti Xavier and Suryasarathi Bose 7.1 Introduction, 279 7.2 Experimental Methods, 280 7.3 Theory Background, 281 7.4 Results and Discussion, 284 7.5 Conclusions, 291 Acknowledgements, 291 References, 291 8 Rheology and Processing of Polymer/POSS Nanocomposites 293Krzysztof Pielichowski, Tomasz M. Majka, and Konstantinos N. Raftopoulos 8.1 Introduction, 293 8.2 Polyhedral Oligomeric Silsesquioxanes, 296 8.3 Processing of Polymer/POSS Nanocomposites, 299 8.4 Rheological Behavior of POSS-Based Polymer Nanocomposites, 314 8.5 Conclusions, 318 Acknowledgments, 320 References, 320 9 Polymer and Composite Nanofiber: Electrospinning Parameters and Rheology Properties 329Palaniswamy Suresh Kumar, Sundaramurthy Jayaraman, and Gurdev Singh 9.1 Introduction, 329 9.2 Electrospinning, 331 9.3 Electrospinning Process Parameters, 333 9.4 Polymer-Based Nanofiber and its Rheology, 337 9.5 Nanofiber and its Polymer Composites, 348 9.6 Conclusion, 351 References, 351 10 Rheology and Processing of Inorganic Nanomaterials and Quantum Dots/Polymer Nanocomposites 355Sneha Mohan, Jiji Abraham, Oluwatobi S. Oluwafemi, Nandakumar Kalarikkal, and Sabu Thomas 10.1 Inorganic Nanoparticle Filled Polymer Nanocomposites, 356 10.2 Fabrication of Inorganic Nanoparticle Filled Polymer Nanocomposites, 356 10.3 Why Rheological Study is Important for Polymer Nanocomposites, 357 10.4 Rheology of Quantum Dot Based Polymer Nanocomposites, 359 10.5 Metal Oxide Nanoparticle-Based Polymer Nanocomposites, 366 10.6 Conclusion, 379 References, 379 11 Rheology and Processing of Laponite/Polymer Nanocomposites 383Huili Li, Wenchen Ren, Jinlong Zhu, Shimei Xu, and Jide Wang 11.1 Introduction, 383 11.2 Rheology, 384 11.3 Processing, 388 11.4 Conclusions and Outlook, 399 Acknowledgement, 400 References, 400 12 Graphene-Based Nanocomposites: Mechanical, Thermal, Electrical, and Rheological Properties 405Rachid Bouhfid, Hamid Essabir, and Abou el kacem Qaiss 12.1 Introduction, 405 12.2 Graphene, 407 12.3 The Use of Graphene in Nanocomposite Materials, 408 12.4 Nanocomposite Characterization, 412 12.5 Conclusion, 425 12.6 Future Perspective, 425 References, 426 13 Processing, Rheology, and Electrical Properties of Polymer/Nanocarbon Black Composites 431Luís C. Costa and Manuel P. Graça 13.1 Introduction, 431 13.2 Experimental, 435 13.3 Electrical Properties of Carbon Black Composites and Applications, 437 13.4 Conclusion, 447 References, 447 14 Rheology and Processing of Nanocellulose, Nanochitin, and Nanostarch/Polymer Bionanocomposites 453Carmen-Alice Teaca and Ruxanda Bodirlau14.1 Introduction, 453 14.2 Biopolymers as Nanofillers for Polymer/Nanocomposites, 455 14.3 Potential Applications of Polysaccharide Nanofillers/Polymer Nanocomposites, 478 14.4 Conclusions and Future Perspectives, 481 References, 482 15 Rheology and Processing of Nanoparticle Filled Polymer Blend Nanocomposites 491Chongwen Huang and Wei Yu 15.1 Rheology of Polymer Blends, 491 15.2 Effect of Nanoparticles on the Morphology of Polymer Blend, 509 15.3 Rheology of Nanoparticles Filled Polymer Blend, 531 15.4 Summary, 540 References, 541 16 Rheology as a Tool for Studying In Situ Polymerized Carbon Nanotube Nanocomposites 551Guo-Hua Hu, Philippe Marchal, Sandrine Hoppe, and Christian Penu 16.1 Introduction, 551 16.2 Basic Principles of Rheokinetics, 552 16.3 Rheokinetics of In Situ Polymerization of Carbon Nanotube/Monomer Systems, 560 16.4 Rheological Percolation Threshold of Carbon Nanotube-Based Nanocomposites, 567 16.5 Concluding Remarks, 581 References, 581 Index 587

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Book SynopsisRetaining the successful previous editions'' programmed instructional format, this book improves and updates an authoritative textbook to keep pace with compounding trends and calculations addressing real-world calculations pharmacists perform and allowing students to learn at their own pace through examples. Connects well with the current emphasis on self-paced and active learning in pharmacy schools Adds a new chapter dedicated to practical calculations used in contemporary compounding, new appendices, and solutions and answers for all problems Maintains value for teaching pharmacy students the principles while also serving as a reference for review by students in preparation for licensure exams Rearranges chapters and rewrites topics of the previous edition, making its content ideal to be used as the primary textbook in a typical dosage calculations course for any health care professional Reviews of the prior edition: ...a well-stTable of ContentsPreface xiii Chapter 1 Review of Basic Mathematical Principles1 1.1. Significant Figures 2 1.2. Rounding Off 4 1.3. Fractions 5 1.4. Exponents and Powers 8 1.5. Estimation 10 1.6. Units 12 1.7. Ratio 15 1.8. Proportion 15 1.9. Dimensional Analysis 18 Practice Problems 21 Chapter 2 Systems of Measurement 31 2.1. Metrology 31 2.2. The Metric System 32 2.3. The English Systems 33 2.3.1. The Avoirdupois System 33 2.3.2. The Apothecary or Troy System 33 2.4. Measurement of Weight 33 2.4.1. Metric Weight 33 2.4.2. English Weight 35 2.4.2.1. Avoirdupois Weight 35 2.4.2.2. Apothecary Weight 36 2.4.3. Practical Weight Equivalents 36 2.5. Measurement of Volume 38 2.5.1. Metric Volume 38 2.5.2. English Volume 39 2.5.3. Practical Volume Equivalents 39 2.6. Measurement of Length 41 2.7. Intersystem Relationships 43 2.8. Household Equivalents and Metric Estimation 44 Practice Problems 49 Chapter 3 Prescriptions and Medication Orders 54 3.1. Prescribing Authority 55 3.2. Components 57 3.3. Practices to Prevent Medication Errors 58 3.4. Common Abbreviations 60 3.5. Outpatient Prescription Drug Orders 69 3.5.1. Prescriptions for Manufactured Drug Products 69 3.5.2. Prescriptions for Compounded Drug Products 69 3.5.2.1. Types of Compounded Orders 70 3.5.2.2.1. Formulation Based on Total Quantity 70 3.5.2.3.2. Formulation Based on Single Dosage Unit 71 3.6. Inpatient Medication Orders 72 3.7. Interpretation 77 3.8. Calculations to Check “DEA” Numbers 77 3.9. Reducing and Enlarging Formulas 80 3.10. Parts Formulas 87 Practice Problems 90 Chapter 4 Weighing and Measuring in Pharmacy Practice 103 4.1. Measurement Errors 103 4.2. Indication of Error 104 4.2.1. Absolute Error: Indication of Error Based on Maximum Deviation and Significant Figures 104 4.2.2. Relative Error: Indication of Error Based on Percentage of Estimated Value 107 4.3. Tolerance in Prescription Compounding and Pharmaceutical Manufacturing 108 4.4. Weighing and Measuring 109 4.4.1. Electronic Balances 109 4.4.2. Prescription Balances: Class A, Torsion 110 4.4.2.1. Sensitivity Requirement (SR) 110 4.4.2.2. Minimum Weighable Quantity (MWQ) or Least Weighable Quantity (LWQ) 110 4.4.2.3. Percent Error 111 4.4.3. Volumetric Devices for Pharmaceutical Measurements 114 4.4.3.1. The Meniscus and Effect of Viscosity 114 4.4.3.2. Graduates 114 4.4.3.3. Pipets (Pipettes) 115 4.4.3.4. Syringes 115 4.4.3.5. Droppers 116 4.5. Aliquot Method and Triturations 119 4.5.1. Solid–Solid Aliquot Method 119 4.5.2. Solid–Solid Triturations 122 4.5.3. Liquid–Liquid Aliquots and Triturations 131 4.5.4. Solid–Liquid Aliquots 136 4.5.5. Serial Dilutions 140 4.6. Density 142 4.7. Specific Gravity 144 Practice Problems 145 Chapter 5 Dosage Calculations 160 5.1. Calculations Involving Dose, Size, Number of Doses, Amount Dispensed, and Quanity of a Specific Ingredient in a Dose 161 5.2. Dosage Measured By Drops 169 5.3. Dosage Based on Body Weight 171 5.4. Dosage Based on Body Surface Area (BSA) 174 5.5. Pediatric and Geriatric Dose Calculations 181 5.6. Chemotherapy Dose Calculations 184 Practice Problems 187 Chapter 6 Drug Concentration Expressions 203 6.1. Concentration 204 6.2. Percentage Strength Expressions 204 6.2.1. Percent Volume-in-Volume 204 6.2.2. Percent Weight-in-Weight 205 6.2.3. Percent Weight-in-Volume 206 6.2.4. Default Rules for Percentage Expressions 208 6.2.5. Prescriptions and Formulations with Ingredients Listed as Percentage 210 6.2.6. Using Specific Gravity to Calculate the Exact Amount of Solvent in a Solution 215 6.2.7. Converting % w/w into %w/v Using Specific Gravity 217 6.3. Stock Solutions, Concentrates, and Triturations 218 6.4. Saturated Solutions 222 6.5. Ratio Strength Expressions 224 6.5.1. Ratio Volume-in-Volume 224 6.5.2. Ratio Weight-in-Volume 225 6.5.3. Ratio Weight-in-Weight 226 6.6. Other Pharmaceutical Expressions of Drug Concentration 230 6.6.1. Milligrams Per Milliliter (mg/mL) 230 6.6.2. Milligrams Percent (mg%) and Miligrams Per Deciliter (mg/dL) 231 6.6.3. Parts Per Million (ppm) and Parts Per Billion (ppb) 232 6.6.4. Millimols, Milliequivalents, and Milliosmols Per Unit of Volume 234 Practice Problems 235 Chapter 7 Dilution and Concentration 257 7.1. Problem-Solving Methodologies 258 7.1.1. Concentration Principle 258 7.1.2. Mass Balance Equation 260 7.1.2.1. Dilution of Powders or Solid Mixtures 261 7.1.2.2. Mixing Different Strengths 265 7.1.2.3. Modifying the Drug Concentration of a Prepared Product: Increasing Drug Concentration 267 7.1.3. The CQ Equation: Concentration X Quantity 268 7.1.3.1. Expanded CQ Equation 272 7.1.4. Algebraic Calculations Using the Concentration Equation and the CQ Equation 275 7.1.5. Alligation Alternate 283 7.1.5.1. Use of Alligation When Combining More Than Two Products 287 7.2. So, Which Method Should I Use? 291 7.2.1. Stock Solutions Diluted by the Patient 293 Practice Problems 296 Chapter 8 Isotonicity 310 8.1. Principles 310 8.2. Sodium Chloride Equivalent Values 312 8.3. Isotonicity by the Sodium Chloride Equivalent Method 315 8.3.1. Sodium Chloride Equivalent: Method 1 315 8.3.2. Sodium Chloride Equivalent: Method 2 318 8.4. Other Tonicity Agents 319 8.5. Isotonicity When One Ingredient is Already Isotonic 321 8.6. Isotonic Buffered Solutions 323 8.6.1. Using the White–Vincent Method to Adjust Tonicity 323 8.7. Other Methods 326 8.8. Determination of the Tonicity of a Solution (Hypotonic, Isotonic, or Hypertonic) 329 Practice Problems 330 Chapter 9 Dosage Calculations of Electrolytes 340 9.1. Molarity and Molality 341 9.1.1. Mols and Millimols 341 9.1.2. mmol/mL, mmol/L 344 9.2. Electrolyte Dissociation, Valence, Equivalent, and Equivalent Weight 344 9.3. Milliequivalents, mEq/mL, mEq/L 347 9.3.1. Problem-Solving Methods for Milliequivalents 348 9.4. Osmolarity (Osmolar Strength) 354 9.4.1. Milliosmoles and mOsm/L 355 Practice Problems 366 Chapter 10 Calculations for Injectable Medications And Sterile Fluids 378 10.1. Reconstitution of Dry Powders 378 10.1.1. Reconstituting with Volumes Other Than Those on Manufacturer’s Label 380 10.1.2. Considering Powder Volume 383 10.1.3. Powders as Compounding Sources of Drugs 385 10.2. Calculations Related to Units/ml (Insulin, Heparin) and Other Units of Potency 386 10.2.1. Calculations of Insulin Single Dose and Combinations 387 10.2.2. Calculations of Heparin Doses 391 10.3. Intravenous Admixtures 392 10.4. Extemporaneous IV Fluids 395 10.5. Flow Rates in Intravenous Sets 397 Practice Problems 399 Chapter 11 Enteral and Parenteral Nutrition 413 11.1. Screening and Assessment of Nutritional Needs 414 11.1.1. Body Mass Index (BMI), Waist Circumference, and Associated Disease Risks 414 11.1.2. Assessment of Malnutrition 416 11.2. Enteral Nutrition 416 11.3. Parenteral Nutrition (PN): 2-in-1 and 3-in-1 Formulations 418 11.4. Calculation of Nutritional Requirements 420 11.4.1. Caloric Requirement Equations 420 11.4.2. Fluid Requirement 425 11.4.3. Protein Requirement (Nitrogen) 425 11.4.4. Carbohydrate and Fat Requirements 428 11.4.5. Micronutrient Requirements (Electrolytes, Vitamins, and Trace Elements) 428 11.5. Calculations for Compounding Parenteral Nutrition 429 11.5.1. Calculation of Electrolytes 430 11.5.2. Calculation of Carbohydrate and Fat 433 11.5.3. Calculation of Protein 435 11.5.4. Calculation of Other Additives 438 11.6. Calculations Related to the Design of a PN 444 Practice Problems 446 Chapter 12 Miscellaneous Practical Calculations in Contemporary Compounding 458 12.1. Compounding with Manufactured Dosage Forms 459 12.1.1. Nonsterile Products 460 12.1.2. Sterile Products 463 12.2. Suppository Calculations 465 12.2.1. Calibration of Molds 465 12.3. Determination of Amount of Base/powder Occupied by the Drug(s): Solid Dosage Forms 466 12.3.1. Density Factor Method 467 12.3.2. Quantity/Volume of Base Occupied by Drug (or Density Ratio Method) 474 12.3.3. Dosage Replacement Factor Method 475 12.4. Lozenges and Lollipops 479 12.4.1. Lozenge/Lollipop Mold Calibration 479 12.5. Selecting a Capsule Size 480 12.5.1. The Rule of Sixes 480 12.5.2. The Rule of Seven 482 12.5.3. Volume Occupied by Active Ingredient in a Capsule 484 12.6. Primary Emulsion Calculations (4:2:1 Ratio) 485 12.7. A Little Touch of Veterinary Compounding 487 Practice Problems 489 Appendices 499 Appendix 1 Systems of Measurement 500 Appendix 2 Chemical Elements and Atomic Weights 502 Appendix 3 Calibration of Medicinal Dropper 503 Appendix 4 Solutions Used to Compound PN 504 Appendix 5 Conversions: Temperature, Time, Proof Strength 507 Appendix 6 HLB System 511 Appendix 7 Drug as a Base Versus Salt or Ester 514 Appendix 8 pH, Buffers, and Buffer Capacity 517 Appendix 9 Normal Concentration 525 Appendix 10 Biologics for Immunization 527 Literature Consulted 529 Index 531

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Book SynopsisContains 32 papers from the following seven 2013 Materials Science and Technology (MS&T''13) symposia: Innovative Processing and Synthesis of Ceramics, Glasses and Composites Advances in Ceramic Matrix Composites Advanced Materials for Harsh Environments Advances in Dielectric Materials and Electronic Devices Controlled Synthesis, Processing, and Applications of Structure and Functional Nanomaterials Rustum Roy Memorial Symposium: Processing and Performance of Materials Using Microwaves, Electric and Magnetic Fields, Ultrasound, Lasers, and Mechanical Work Solution Based Processing for Ceramic Materials Table of ContentsPreface ix Ceramic Matrix Composites Fabrication of Novel ZrO2(Y2O3)-AI203 Ceramics Having High Strength and Toughness by Pulsed Electric-Current Pressure Sintering (PECPS) of Sol-Gel Derived Solid Solution Powders 3Ken Hirota, Kengo Shibaya, Masaki Kato, and Hideki Taguchi SiC Manufacture via Reactive Infiltration 15Mario Caccia and Javier Narciso Fabrication and Characterization of Conductive Glass Composites with Networks of Silicon Carbide Whiskers 27Timothy L. Pruyn and Rosario A. Gerhardt Alumina-Titanium Composites with Improved Fracture Toughness and Electrical Conductivity 37Sergio J. Esparza-Vdzquez, Nestor L. Echavarrfa Mendez, Roxana R. GarciaGarcia, Ana D. Ramirez-Esparza, Juan L6pez-Hernandez, Jos6 A.Rodrfguez-Garcfa, Enrique Rocha-Rangel, and Elizabeth Refugio-Garcfa Fracture Toughness Enhancement of Mullite-Ceramics Reinforced with Metals 45Elizabeth Refugio-Garcfa, Jose G. Miranda Hernandez , Jose A. Rodriguez-Garcia, and Enrique Rocha-Rangel Innovative Processing Steel-Ceramic Laminates Made by Tape Casting—Processing and Interfaces 55Anne Bergner Comparison of Wax Extraction Methods used in Synthetic Granular Composite Sport Surfaces 65John W. Bridge, Robert Fisher, Tina Lai, and Michael Peterson Synthesis and Magnetic Properties of Ni-Cu Nano-Magnetic Ceramics 71Rapolu Sridhar, D. Ravinder, and K. Vijaya Kumar A Study of Armor Related Properties of Ceramic 83Olaniyi S. Fakolujo, Ali Merati, Michel Nganbe, Mariusz Bielawski, and Manon Bolduc A Novel Dip Coating Method for Reaction Bonding of Aluminum on Alumina 93Xiao-Shan Ning, Sha Li, Bo Wang, Guocai Li, Na Bi, and Yang Liu Processing and Microstructural Characterization of Sintered Lanthanum Aluminate Obtained by Two Different Routes 105Juan Zdrate Medina, Gerardo Trapaga Martinez, Bertha Esparza Esparza, Alfredo Morales Hernandez, and Juan Mufloz Saldaria Controlled Synthesis, Processing, and Applications of Structural and Functional Nanomaterials Plasma Enhanced Chemical Vapor Deposition of Noble Metal Catalysts on Mesoporous Biomorphic Carbon 117L. Czympiel, A. Gutterrez-Pardo, M. Frank, J. Ramirez-Rico, J. M. Fernandez, and S. Mathur Titanium Dioxide Nanocomposites—Synthesis and Photocatalysis 123Amanda Muraca, Naphtali O'Connor, Ravnlt Kaur-Bhatia, Nicoleta Apostol, Andrei Jitianu, and Mihaela Jitianu Magnetic Synthesis and Characterization of Superparamagnetic Nanoparticles Iron Oxide Stabilized with Dextran 137Priscila Chaves Panta, Ricardo Pavel Panta Romero, Sabrina Karnopp Forte, and Carlos P6rez Bergmann Magnetic and Mossbauer Behavior of Iron Oxide Nanoparticles Stabilized with Polyethylene Glycol 147Priscila Chaves Panta, Rubia Young Sun Zampiva, Sabrina Karnopp Forte, and Carlos P6rez Bergmann Synthesis of Diamond and Vertically Aligned Carbon Nanotube Double-Layered Nanostructures by Hot Filament Chemical Vapor Deposition 155L.Yang, C. S. S. Kumar, Q. Yang, Y. S. Li, and C. Zhang Electronic and Functional Ceramics Photoluminescence of Fe-Doped InP Single Crystals Produced with Various Wafer Processes 167Yung-Feng Chen, Fuh-Shyang Juang, Jason Ho, and Rudy Wu Configurations, Characteristics and Applications of Novel Varistor- Transistor Hybrid Devices using Pseudobrookite Oxide Semiconductor Ceramic Substrates 175R. K. Pandey, W. A. Stapleton, I. Sutanto, A. A.Scantlin, and S. Lin Microstructural Design of Piezoelectric ZnO Thin Films as High Frequency Resonators 197P. Abhinav, B. M. Skaria, B. Pramanick, K. Sreenivas, and S. B. Sant Novel Method of Researching and Developing Piezoelectric Ceramics by Measuring Acoustic Wave Velocities 205Toshio Ogawa and Taiki Ikegaya Vacancy Modeling in Lead Titanate and Lead Zirconate Titanate 215Kevin Tolman, Rick Ubic, Meagan Papac, and Hans Kungl Materials for Harsh Environments Influence of the Cure Wet on Mechanical and Physical Chemical Mortar 225S. Boualleg, P. Clastres, and M. Bencheikh The Dicalcium Phosphate Dihydrate Fixator and Stabilizer of Glutaraldehyde 235Mohammed Bouzid, Amina Djadi, and Samira Guechtoulli Morphological and Electrochemical Interactions of Admixed Zn-SnO2 Composites Electro-Deposited on Mild Steel 245O. S. I. Fayomi, A. P .I. Popoola, and C. A. Loto New Lean Alloy Alternatives for 300 Series Stainless Steels 255Paul Giimpel; Arnulf Hfirtnagl, Andreas Burkert; Jens Lehmann, and Michail Karpenko Ceramic Materials in Carbonate Fuel Cell 267C. Yuh, A. Hilmi, T. Jian, L. Chen, and M. Farooque Processing and Performance Of Materials Using Microwaves, Electric And Magnetic Fields Microstructure and Magnetoelectric Properties of Microwave Sintered CoFe204-PZT Particulate Composite Synthesized In Situ 281Claudia P. Fernandez, Ruth H. G. A Kiminami, Fabio Luiz Zabotto, and Ducinei Garcia Structure and Magnetic Property of FeAI204 Synthesized by Microwave Heating 293Jun Fukushima, Yamato Hayashi, and Hirotsugu Takizawa High Frequency Microwave Sintering of a Nanostructured Varistor Composition 303Rodolfo F. K. Gunnewiek, Guido Link, and Ruth H. G. A. Kiminami An Explanation of Microwave Effects by Expansion of Transit State Theories with Disturbed Velocity Distributions by Microwave 313Motoyasu Sato, Jun Fukushima, and Sadatsugu Takayama Synthesis of Divalent Sn Compounds under Microwave Non-Equilibrium Reaction Field 321Hirotsugu Takizawa, Nozomi Sato, Jun Fukushima, and Yamato Hayashi Understanding Non-Thermal Microwave Effects in Materials Processing—A Classical Non-Quantum Approach 329Boon Wong Application of Microwave Heating for Reduction of Tricalcium Phosphate with Carbon 339Manami Sunako, Noboru Yoshikawa, Shoji Taniguchi, and Keita Kawahira Exchange of Cs Ion in Clay Minerals by Microwave Application 347N.Yoshikawa, T.Sumi, S.Mikoshiba, and S.Taniguchi Microwave Autogenous Firing of Structural Ceramics 357Garth V. A. Tayler and Paul Williams Influence of Powerful Microwaves on the Termite Coptotermes Formosanus— Impact of Powerful Microwaves on Insects 367Aya Yanagawa, Keiichiro Kashimura, Tomohiko Mitani, Naoki Shinohara, and Tsuyoshi Yoshimura Author Index 375

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Book SynopsisThe important resource that explores the twelve design principles of sustainable environmental engineering Sustainable Environmental Engineering (SEE) is to research, design, and build Environmental Engineering Infrastructure System (EEIS) in harmony with nature using life cycle cost analysis and benefit analysis and life cycle assessment and to protect human health and environments at minimal cost. The foundations of the SEE are the twelve design principles (TDPs) with three specific rules for each principle. The TDPs attempt to transform how environmental engineering could be taught by prioritizing six design hierarchies through six different dimensions. Six design hierarchies are prevention, recovery, separation, treatment, remediation, and optimization. Six dimensions are integrated system, material economy, reliability on spatial scale, resiliency on temporal scale, and cost effectiveness. In addition, the authors, two experts in the field, introduce major computer packages that aTable of ContentsPreface xv 1 Renewable Resources and Environmental Quality 1 1.1 Renewable Resources and Energy 1 1.2 Human Demand and Footprint 5 1.2.1 Human Demand 5 1.2.2 Human Footprints 6 1.2.2.1 Water Footprints 7 1.2.2.2 Gray Water System 7 1.3 Challenges and Opportunities 9 1.3.1 Excessive Nitrogen Runoff 10 1.3.2 Phosphorus Depletion 10 1.3.3 Carbon Pollution 11 1.3.4 Peak Oil 11 1.3.5 Climate Change 11 1.4 Carrying Capacity 11 1.5 Air, Water, and Soil Quality Index 13 1.5.1 Air Quality Standards 13 1.5.2 Air Quality Index 13 1.5.3 Water Quality Index 14 1.5.4 Soil Quality Index 17 1.5.4.1 F1 (Scope) 17 1.5.4.2 F2 (Frequency) 17 1.5.4.3 F3 (Amplitude) 17 1.5.4.4 Soil Quality Index (SQI) 18 1.6 Air, Water, and Soil Pollution 19 1.6.1 Air Pollution 19 1.6.2 Water Pollution 19 1.7 Life Cycle Assessment 21 1.7.1 LCA Tools 22 1.8 Environmental Laws 22 1.9 Exercise 24 1.9.1 Questions 24 1.9.2 Assignment 25 1.9.3 Problems 25 1.9.4 Projects 25 1.9.4.1 Xiongan Project 25 1.9.4.2 Community Project 26 References 26 2 Health Risk Assessment 29 2.1 Environmental Health 29 2.2 Environmental Standards 31 2.3 Health Risk Assessment 36 2.3.1 Hazard Identification 36 2.3.2 Dose–Response Curves 37 2.3.2.1 Nonlinear Dose–Response Assessment 37 2.3.2.2 Linear Dose–Response Assessment 40 2.3.3 Exposure Assessment 41 2.3.3.1 Cancer Screening Calculation for Dermal Contaminants in Water 41 2.3.3.2 Noncancer Screening Calculation for Contaminants in Residential Soil 43 2.3.4 DBP Health Advisory Concentration 44 2.3.5 Risk Characterizations 46 2.4 QSAR Analysis in HRA 46 2.4.1 Multiple Linear Regression (MLR) 48 2.4.2 Validation of QSAR Models 49 2.5 Quantification of Uncertainty 54 2.5.1 Quantification of QSAR Model’s Uncertainty 55 2.5.2 Monte Carlo Simulation 56 2.5.3 Comparison of Uncertainties of Different QSAR Models 60 2.5.4 Sensitivity Analysis by Monte Carlo Simulation 61 2.5.5 Computer Software for Quantitative Risk Assessment 62 2.6 Exercise 62 2.6.1 Questions 62 2.6.2 Calculation 62 2.6.3 Assignment 63 2.6.4 Projects 63 2.6.4.1 Xiongan Project 63 2.6.4.2 Community Project 63 References 63 3 Twelve Design Principles of Sustainable Environmental Engineering 67 3.1 Sustainability 67 3.1.1 The United Nations Sustainable Development Goals 68 3.2 Challenges and Opportunities 69 3.2.1 Challenges 69 3.2.2 Opportunities 71 3.3 Sustainable Environmental Engineering 74 3.3.1 SEE Metrics 76 3.4 SEE Design Principles 78 3.4.1 Principle 1: Integrated and Interconnected System Hierarchy 78 3.4.2 Principle 2: Reliability on Spatial Scale 79 3.4.3 Principle 3: System Resiliency on a Temporal Scale 80 3.4.3.1 Principle 4: Efficiency of Renewable Material 80 3.4.4 Principle 6: Prevention 82 3.4.5 Principle 7: Recovery 83 3.5 Principle 8: Separation 84 3.5.1 Principle 9: Treatment 85 3.5.2 Principle 10: Retrofitting and Remediation 86 3.5.3 Principle 11: Optimization through Modeling and Simulation 86 3.5.4 Principle 12: Balance Between Capital and Operating Costs 87 3.6 Implementation of the SEE Design Principles 88 3.6.1 Procedure to Implement SEE Design Principles 88 3.6.2 Integration of SEE into Undergraduate Education 89 3.7 Exercise 91 3.7.1 Questions 91 3.7.2 Calculation 91 3.7.3 Projects 92 3.7.3.1 Xiongan Project 92 3.7.3.2 Community Projects 92 3.7.3.3 Proposal Development 92 References 93 4 Integrated and Interconnected Systems 95 4.1 Principle 1 95 4.2 Challenges and Opportunities 98 4.2.1 Market Size of Solid Waste Management in China 98 4.3 Integrated Solid Waste Management 103 4.3.1 Integrated Solid Waste Management Market in China 103 4.3.2 Strategy of ISWM 103 4.3.3 LCA on Footprint of Solid Waste Recycle 109 4.3.4 ISWM Data Analysis 115 4.3.4.1 Calculations for Measuring Quantity 115 4.3.4.2 Calculations for Composition 116 4.3.5 Determining Waste Composition 117 4.3.5.1 Moisture Content 117 4.3.5.2 Calorific Value 117 4.3.5.3 Chemical Composition 117 4.3.5.4 Calorific Values 119 4.3.5.5 Data Presentation 119 4.3.6 Zero Waste 120 4.3.7 Integrated Waster Resource Management (IWRM) 124 4.3.8 Water Resource Recovery Facilities (WRRF) 127 4.4 Integrated Air Quality Management (IAQM) 131 4.5 Exercise 132 4.5.1 Questions 132 4.5.2 Calculation 133 4.5.3 Projects 133 4.5.3.1 Community Projects 133 4.5.3.2 Xiongan Projects 134 References 134 5 Reliable Systems on a Spatial Scale 135 5.1 Principle 2 135 5.1.1 Central Versus Decentralized WWTP 136 5.1.2 Best Practice for Small WWTPs 137 5.2 Integrated System Approach 137 5.2.1 The EPA Tools 137 5.2.2 Integrated Engineering Design Example 137 5.3 Scale-up of Laboratory or Pilot Design to Full-scale Plant 141 5.3.1 Minimum Requirements for Validation Testing 141 5.3.1.1 Collimated Beam Test 141 5.3.2 Correlation of UV Sensitivity of Different Challenge Microorganisms with Target Microorganisms 143 5.3.2.1 Sampling Ports 144 5.3.3 Calculating the RED 145 5.3.3.1 Flow Rate for Validation 146 5.3.4 Uncertainty in Validation 149 5.3.4.1 Calculating UIN for the Calculated Dose Approach 149 5.3.4.2 Determining the Validated Dose and Validated Operating Conditions 149 5.3.5 Collimated Beam Data Uncertainty 152 5.3.6 Electrical Energy per Order (EE/O) 153 5.4 Exercise 154 5.4.1 Questions 154 5.4.2 Calculation 154 5.4.3 Projects 155 5.4.3.1 Xiongan Design Project 155 5.4.3.2 Community Proposal Project 155 References 155 6 Resiliency on Temporal Scale 157 6.1 Principle 3 157 6.2 Challenges and Opportunities 159 6.3 Discharge Standards 159 6.4 Population Growth 160 6.5 Steady Versus Unsteady 162 6.5.1 Equalization Basin 162 6.6 Hydraulic Condition of Different Reactors 167 6.7 Chemical Kinetics 168 6.8 Group Theory Predicting Hydroxyl Radical Kinetic Constants 172 6.9 Photocatalytic Oxidation of Halogen-substituted Meta-phenols by UV/TiO2 172 6.10 Environmental Issues on Different Temporal Scales 178 6.10.1 Correlation Between Temporal and Spatial Scales in the Sustainable Design of WTPs and WWTPs 178 6.11 Exercise 181 6.11.1 Questions 181 6.11.2 Calculation 181 6.11.3 Project 181 6.11.3.1 Xiongan Project 181 6.11.3.2 Community Proposal Project 182 References 182 7 Efficiency of Renewable Materials 185 7.1 Principle 4 185 7.2 Stoichiometry 185 7.3 Avoid the Addition of Chemicals 187 7.3.1 Avoid Acid Addition 187 7.3.2 Replacing Chlorination with UV Disinfection 193 7.3.3 Anammox to Replace Nitrification/Denitrification 199 7.3.3.1 Nitrogen Forms 199 7.3.3.2 Nitrification 200 7.3.3.3 Denitrification 200 7.3.3.4 Anammox 201 7.4 Design Efficient Reactors 203 7.4.1 Cost of Different Volume Reactors 212 7.5 Exercise 213 7.5.1 Questions 213 7.5.2 Calculation 213 7.5.3 Project 213 7.5.3.1 Xiongan Project 213 7.5.3.2 Proposal Project 214 References 214 8 Efficiency of Renewable Energy 215 8.1 Principle 5 215 8.2 Challenges and Opportunities 216 8.2.1 Inefficient Combustion of Fossil Fuels 216 8.2.2 Challenges in China 217 8.3 Energy Conservation Laws 218 8.3.1 Thermodynamics Laws 218 8.3.2 The First Thermodynamic Law 221 8.3.3 The Second Thermodynamic Law 221 8.3.3.1 Energy Conversion 221 8.3.3.2 Enthalpy 222 8.3.3.3 Conservation of Energy 222 8.4 Energy Balances 223 8.4.1 Physical Framework by Thermodynamics 224 8.4.2 Exergy 225 8.5 Benchmarks for Unit Energy Consumption in WTP and WWTP 225 8.5.1 Unit Energy Consumption Values in WTP 225 8.5.2 Unit Energy Consumption Values in WWTP 225 8.6 Energy Consumption by Pump 232 8.6.1 Flow in Pipe 232 8.6.2 Pump Station 232 8.7 Solar Energy 233 8.7.1 Calculation Solar Energy 233 8.7.2 Solar-powered WWTP 235 8.8 Exercise 235 8.8.1 Questions 235 8.8.2 Calculation 236 8.8.3 Project 236 8.8.3.1 Xiongan Project 236 8.8.3.2 Community Project 236 References 236 9 Prevention 239 9.1 Principle 6 239 9.2 Challenges and Opportunities 240 9.3 Green Infrastructure 241 9.3.1 Integrated Urban Water Management Paradigm 241 9.3.2 Green Infrastructure Design Tools 242 9.3.3 Green Infrastructure Modeling Tools 242 9.4 Design Tools of Rain Harvest 244 9.4.1 Determine the Water Demand of a Public Bathroom 244 9.4.2 Determine the Roof Area and the Tank Size 247 9.4.3 Design Rainwater System by Cumulative Plot Method 250 9.4.4 Design Rainwater System Design to Achieve the Smallest Roof Area 252 9.4.4.1 Flowchart for Rainwater System 252 9.4.5 Determine Roof Area for a Rainwater Harvest Tank Without Adding City Water in the First Year 254 9.4.6 Design Rainwater Harvest Tank for Specific Roof Areas 257 9.4.7 Design a Rainwater Harvest Tank of the Optimized Size 260 9.5 Design Anaerobic Digester Reactor 262 9.6 Green Roof Design 263 9.6.1 Life Cycle Assessment 265 9.6.2 Footprint 266 9.7 Rain Garden Design 268 9.7.1 Life Cycle Assessment 270 9.7.2 Environmental Impacts of Aluminum 271 9.7.3 Cost and Benefit Analysis of Rain Garden 271 9.7.4 Water Footprint 274 9.7.5 Nitrogen and Phosphorus Footprint 274 9.8 Exercise 276 9.8.1 Questions 276 9.8.2 Calculations 276 9.8.3 Projects 276 9.8.3.1 Xiongan Project 276 9.8.3.2 Community Proposal Project 277 References 277 10 Recovery 279 10.1 Principle 7 279 10.2 Phosphorus Removal from Wastewater 280 10.2.1 Phosphorus Removal in Conventional Treatment 281 10.2.2 Chemical Phosphorus Removal 281 10.3 Phosphorus Recovery 283 10.3.1 Enhanced Phosphorus Uptake 283 10.3.2 Struvite Precipitation 284 10.4 Capital and Operation Cost of Reclaiming Water for Reuse 286 10.4.1 Building 286 10.4.2 Headwork 290 10.4.3 Oxidation 293 10.4.4 Aerobic SBR 297 10.4.5 MBR 301 10.4.6 Microfiltration 304 10.4.7 Reverse Osmosis 308 10.4.8 Filtration 311 10.4.9 Disinfection 314 10.5 Exercise 317 10.5.1 Questions 317 10.5.2 Calculations 318 10.5.3 Projects 319 10.5.3.1 Xiongan Project 319 10.5.3.2 Community Proposal Project 319 References 319 11 Separation 321 11.1 Principle 8 321 11.2 Challenges and Opportunities 323 11.3 Precipitation 324 11.4 Coagulation and Flocculation 325 11.4.1 Camp–Stein Equation 326 11.4.2 Static and Plug-flow Reactor Mixers 327 11.4.3 Power, Pressure, and Pump in Reactors 327 11.5 Membrane Filtration Systems 333 11.6 Activated Carbon Adsorption 335 11.7 Anaerobic Membrane Biological Reactor 339 11.8 Air Stripping 341 11.9 LCA Tools for WWTPs 350 11.10 Capital and O&M Costs of Membrane Filtration 353 11.11 Exercise 361 11.11.1 Questions 361 11.11.2 Calculation 361 11.11.3 Projects 361 11.11.3.1 Xiongan Project 361 11.11.3.2 Community Projects 362 References 362 12 Treatment 365 12.1 Principle 9 365 12.2 Challenges 365 12.3 Environmental Regulations 366 12.4 UV Disinfection 370 12.4.1 History 370 12.4.2 Photochemistry 370 12.4.3 UV Dose 371 12.4.4 Absorption Coefficient 372 12.4.5 Fluence 372 12.4.6 UV Dose–Response 374 12.5 Virus Sensitivity Index of UV Disinfection 376 12.5.1 Virus Sensitivity Index (VSI) 376 12.5.2 Applications of VSI 379 12.6 Bacteria Sensitivity Index (BSI) with Shoulder Effect 381 12.6.1 Bacteria Sensitivity Index (BSI) 381 12.6.2 Shoulder Broadness Index (SBI) 382 12.6.3 Transformation of H into ΔH/ΔHr 382 12.6.4 Validation of the Models 384 12.6.5 Application of the Model 384 12.6.5.1 Experimental Data of UV Disinfection of ARBs 384 12.6.5.2 Error Analysis of Predicted H Compared with the Observed H 386 12.6.5.3 Prediction of Fluence Required at 5 log I for ARBs 386 12.7 Emerging Treatment Technologies 386 12.8 Design Considerations of UV Disinfection System 389 12.8.1 UV Dose 390 12.8.2 Hydraulic Retention Time 390 12.8.3 UV Lamps 391 12.8.4 Turbidity 391 12.8.5 Typical Design Lives of Major UV Components 391 12.9 Exercise 392 12.9.1 Questions 392 12.9.2 Calculations 392 12.9.3 Projects 392 12.9.3.1 Xiongan Project 392 12.9.3.2 Community Proposal Project 392 References 392 13 Green Retrofitting and Remediation 395 13.1 Principle 10 395 13.2 Challenges of WWTP Design 395 13.2.1 Energy Efficiency of Water and Wastewater Treatment 396 13.3 Anaerobic Digestion for Biogas Production 396 13.3.1 Operation Guidelines for Wastewater Treatment Plants 397 13.4 Best Practice Benchmark 399 13.5 Green Retrofitting 400 13.5.1 Energy Auditing 400 13.5.1.1 Phototrophic System 404 13.5.1.2 Renewable Energy for WWTPs 406 13.6 Sludge Processing and Disposal 406 13.6.1 Design of Wastewater Sludge Thickeners 407 13.6.2 Suspended Solids Removal Efficiency 408 13.6.3 Anaerobic Digester Capacity 409 13.6.4 Aerobic Sludge Digestion 409 13.6.5 Retrofitting Strategies of WWTPs 410 13.7 Green Remediation 410 13.7.1 Green Remediation Metrics and Methods 411 13.7.2 Approaches to Reducing Footprints 416 13.7.2.1 Approaches to Reducing Materials and Waste Footprints 416 13.7.2.2 Approaches to Reducing Water Footprints 416 13.7.2.3 Approaches to Reducing Energy and Air Footprints 417 13.7.3 Evaluation Methods 419 13.7.3.1 Greenhouse Gas (GHG) Emissions Evaluation Fact Sheet 419 13.7.3.2 Future Land Use 420 13.7.3.3 Green Building 420 13.7.3.4 Post-remediation Site Conditions 420 13.8 Tools 421 13.9 Exercise 421 13.9.1 Questions 421 13.9.2 Calculation 421 13.9.3 Projects 422 13.9.3.1 Xiongan Project 422 13.9.3.2 Community Project Proposal 422 References 423 14 Optimization through Modeling and Simulation 425 14.1 Principle 425 14.2 Introduction 425 14.2.1 History of Landfill Leachate Quality 426 14.2.2 Leachate Characteristics 426 14.3 Challenges and Opportunities 428 14.4 Modeling of the Fenton Process 428 14.4.1 Kinetic Model of DMPO–OH EPR Signal 429 14.5 Simulation 436 14.6 Optimization 437 14.6.1 Fenton Oxidation of Landfill Leachate 437 14.6.2 Optimization Fenton Oxidation of Leachate 439 14.6.3 Optimum Operating Conditions 440 14.6.3.1 pH 440 14.6.3.2 Reaction Time 440 14.6.3.3 Effect of Reaction Time on Fenton Oxidation 440 14.6.3.4 Temperature 442 14.6.3.5 Fenton Reagent Dose 442 14.6.3.6 Generalized Fenton Dosing for Landfill Leachate Treatment 443 14.6.3.7 Total COD Removal Under Different LCOD 444 14.6.3.8 Effect of LCOD on COD Removal Efficiency 445 14.6.3.9 Effect of LCOD on Biodegradability 445 14.6.3.10 Effect of LCOD on Cost of Fenton Process Treatment for Landfill Leachate 446 14.7 Validation and Uncertainty 447 14.8 Exercise 448 14.8.1 Questions 448 14.8.2 Calculations 449 14.8.3 Projects 449 14.8.3.1 Xiongan Project 449 14.8.3.2 Community Project 449 References 450 15 Life Cycle Cost and Benefit Analysis 453 15.1 Principle 453 15.2 Challenges and Opportunities 453 15.3 Optimum Pipe Size 454 15.4 Advanced Oxidation Process Costs 461 15.4.1 UV Disinfection 461 15.5 Recovery of N and P 465 15.5.1 Yield Coefficients 466 15.5.2 Capital Cost of P Recovery Systems 469 15.5.3 Activated Sludge 469 15.5.4 Two-Stage Activated Sludge 474 15.5.5 Three-Stage Activated Sludge 477 15.5.6 Three-Stage Activated Sludge with Alum Addition 479 15.5.7 Three-Stage Activated Sludge with Alum and Tertiary Clarifier 482 15.5.8 Three-Stage Activated Sludge with Alum, Tertiary Clarifier, and Filtration 484 15.5.9 Three-Stage Activated Sludge with Tertiary Clarifier and Activated Aluminum Absorption 487 15.5.10 Three-Stage Activated Sludge with Tertiary Clarifier and Activated Absorption 489 15.6 Entrepreneur in SEE 492 15.6.1 Business Plan 493 15.6.2 Finance of Environmental Infrastructure 493 15.6.3 EEI Financing 493 15.6.4 Financial Planning 495 15.7 Innovation in SEE 495 15.7.1 Innovative Technologies 495 15.7.2 Innovative Consumer Products 495 15.7.2.1 SteriPEN 495 15.7.2.2 Drinkable Book™ 496 15.7.3 Future of SEE 496 15.8 Exercise 497 15.8.1 Questions 497 15.8.2 Calculations 497 15.8.3 Projects 497 15.8.3.1 Xiongan Project 498 15.8.3.2 Community Project Proposal 498 15.8.3.3 Course Project and Beyond 499 References 499 Index 501

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Book SynopsisThe Ceramic Engineering and Science Proceeding has been published by The American Ceramic Society since 1980. This series contains a collection of papers dealing with issues in both traditional ceramics (i.e., glass, whitewares, refractories, and porcelain enamel) and advanced ceramics. Topics covered in the area of advanced ceramic include bioceramics, nanomaterials, composites, solid oxide fuel cells, mechanical properties and structural design, advanced ceramic coatings, ceramic armor, porous ceramics, and more.Table of ContentsPreface ix Introduction xi Creep, Fatigue, and Damage Characterization Anisotropic Creep Behavior of a Unidirectional All-Oxide CMC 3Katia Artzt, Stefan Hackemann, Ferdinand Flucht, and Marion Bartsch Indicators for the Damage Evolution at Intermediate Temperature under Air of a SiC/[Si-B-C] Composite Subjected to Cyclic and Static Loading 15 Eiie Racie, Nathalie Godin, Pascal Reynaud, Mohamed R'Mili, Gilbert Fantozzi, Lionel Marcin, Florent Bouillon, and Myriam Kaminski Durability Results from Ceramic Matrix Composite with Differing Porosity Levels 27G. Ojard, I. Smyth, U. Santhosh, J. Ahmad, and Y. Gowayed Effects of Stress Concentrators on Damage Evolution in SiC/SiC Composites 37Christopher Baker, Emmanuel Maillet, Matthew Appleby, Richard Smith, Gregory N. Morscher, and Thomas Cook Advancements in Acoustic Micro Imaging for the Non-Destructive Inspection of Ceramic Components and Devices 45John H. Richtsmeier and Thomas J. McClenahan Effect of Specimen Geometry on Microstructural Fracture Behavior in Nano Composites under HVEM 57Hisashi Serizawa, Tamaki Shibayama, and Hidekazu Murakawa Processing and Properties of Carbides Effects on Mechanical and Thermal Properties by Varying the Interconnectivity of SiC in a Si:SiC Composite System 67A. L. Marshall Microstructure-Property Relationships in SiC/Diamond Composites as a Function of Diamond Content 75A. L. Marshall, A. F. Liszkiewicz, S. M. Salamone, P. G. Karandikar, and M. K. Aghajanian Effect of SiC:B4C Ratio on the Properties of Si-Cu/SiC/B4C Composites 83S. M. Salamone, M. K. Aghajanian, S. E. Horner, and J. Q. Zheng Plastic Deformation and Cracking Resistance of SiC Ceramics Measured by Indentation 91James Wade, Phoebe Claydon, and Houzheng Wu Fabrication of SiC Fiber-Reinforced SiC Matrix Composites by Low Temperature Melt Infiltration Method using Si-Hf and Si-Y Alloy 101Yosuke Okubo, Toyohiko Yano, Katsumi Yoshida, Takuya Aoki, and Toshio Ogasawara Processing and Properties of Non-Carbides Development of Electrical Porcelain Insulators from Ceramic Minerals in Uganda 115Peter W. Olupot, Stefan Jonsson, and Joseph K. Byaruhanga The Mechanical Properties of Sandwich Structures based on a Metal Ceramic Core and Fiber Metal Laminate Skin Material 127K. Myers, M. Curl, P. Cortes, B. Hetzel, and K.M. Peters Alkali Treatment on Sugarcane Bagasse to Improve Properties of Green Composites of Sugarcane Bagasse Fibers-Polypropylene 139Juliana Anggono, Niko Riza Habibi, and dan Suwandi Sugondo Characteristics of a Zirconia-Spinel Composite Processed by a Current-Activated Pressure-Assisted Densification Method 151Mahmood Shirooyeh, Javier E. Garay, and Terence G. Langdon Oxidation and Healing Enhancement of Oxidation Resistance of Graphite Foams by SiC Coating for Concentrated Solar Power Applications 163Taeil Kim, Dileep Singh, and Mrityunjay Singh Spark Plasma Sintering of Ceramic Matrix Composites with Self-Healing Matrix 177Jerome Magnant, Laurence Maill6, Rene Pailler, and Alain Guette Advanced Ceramic Composite using Self-Healing and Fiber- Reinforcement 187Wataru Nakao, Daisuke Maruoka, Shingo Ozaki, Makoto Nanko, and Toshio Osada Delamination, Chipping, and Wear Applying Fracture Mechanics Methods to Model Coating Delamination 197M. Prabhakar Rao, Xuemei Wang, Robert G. Hutchinson, and G.V. Srinivasan A New Analysis of the Edge Chipping Resistance of Brittle Materials 209G. D. Quinn and J. B. Quinn Tribological Background for the Use of Niobium Carbide (NbC) as Cutting Tools and For Wear Resistant Tribosystems 225Mathias Woydt and Hardy Mohrbacher Author Index 233

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Book SynopsisBiodegradable polymers have experienced a growing interest in recent years for applications in packaging, agriculture, automotive, medicine, and other areas. One of the drivers for this development is the great quantity of synthetic plastic discarded improperly in the environment. Therefore, R&D in industry and in academic research centers, search for materials that are reprocessable and biodegradable. This unique book comprises 12 chapters written by subject specialists and is a state-of-the-art look at all types of polyethylene-based biocomposites and bionanocomposites. It includes deep discussion on the preparation, characterisation and applications of composites and nanocomposites of polyethylene-based biomaterials such as cellulose, chitin, starch, soy protein, PLA, casein, hemicellulose, PHA and bacterial cellulose.Table of ContentsPreface xv 1 Polyethylene-based Biocomposites and Bionanocomposites: State-of-the-Art, New Challenges and Opportunities 1 Sigrid Luftl and Visakh. P. M. 1.1 Introduction 2 1.2 History of the Synthesis of Polyethylene: From Fossil Fuels to Renewable Chemicals 5 1.3 Commercial Significance of PE and Bio(nano) Composites 8 1.4 State-of-the-Art 10 1.5 Preparation Methods for Nanocomposites and Bionanocomposites 28 1.6 Environmental Concerns with Regard to Nanoparticles 29 1.7 Challenges and Opportunities 30 References 31 2 Polyethylene/Chitin-based Biocomposites and Bionanocomposites 43 Meriem Fardioui, Abou El Kacem Qaiss and Rachid Bouhfid 2.1 Introduction 43 2.2 Preparation of Biocomposites and Bionanocomposites 45 2.3 Characterization of Biocomposites and Bionanocomposites 50 2.4 Applications 62 2.5 Conclusions and Perspectives 64 References 65 3 Polyethylene/Starch-based Biocomposites and Bionanocomposites 69 Yasaman Ganji 3.1 Introduction 69 3.2 Polyethylene/Starch-based Composite 70 3.3 Conclusion 91 Abbreviations 92 References 93 4 Polyethylene/Soy Protein-based Biocomposites: Properties, Applications, Challenges and Opportunities 99 H. Ismail, S. T. Sam and K. M. Chin 4.1 Introduction 99 4.2 Processing of Soy Protein 101 4.3 Effect of Different Compatibilizers on Polyethylene/Soy Protein-based Biocomposites 102 4.4 Opportunity and Challenges 161 References 163 5 Polyethylene/Hemicellulose-based Biocomposites and Bionanocomposites 167 K. Sudhakar, N. Naryana Reddy, K. Madhusudhana Rao, S. J. Moloi, A. Babul Reddy and E. Rotimi Sadiku 5.1 Introduction 167 5.2 Hemicellulose Structure 170 5.3 Hemicellulose Properties 176 5.4 Hemicellulose-based Biocomposites 177 5.5 Hemicellulose-based Bionanocomposites 186 5.6 Hemicellulose Applications 190 5.7 Conclusion 191 Acknowledgment 192 References 192 6 Polyethylene/Polyhydroxyalkanoates-based Biocomposites and Bionanocomposites 201 Oluranti Agboola, Rotimi Sadiku, Touhami Mokrani, Ismael Amer, Mapula Lucey Moropeng and Munyadziwa Mercy Ramakokovhu 6.1 Introduction 202 6.2 Polyethylene/Polyhydroxyalkanoates-based Biocomposites and Bionanocomposites 202 6.3 Conclusions 255 Abbreviations 256 References 257 7 Polyethylene/Other Biomaterials-based Biocomposites and Bionanocomposites 279 A. Babul Reddy, B. Manjula, K. Sudhakar, V. Sivanjineyulu, T. Jayaramudu and E. R. Sadiku 7.1 Introduction 279 7.2 Polyethylene/Lignin-based Biocomposites and Bionanocomposites 284 7.3 Polyethylene/Alginate-based Biocomposites and Bionanocomposites 296 7.4 Polyethylene/Casein-based Biocomposites and Bionanocomposites 302 7.5 Conclusions 307 References 308 8 Studies of Polyethylene-based Biocomposites, Bionanocomposites and Other Non-Biobased Nanocomposites 315 Norshahida Sarifuddin and Hanafi Ismail 8.1 Introduction 316 8.2 Studies of Polyethylene-based Biocomposites 317 8.3 Studies of Polyethylene-based Bionanocomposites 327 8.4 Studies of Polyethylene and Other Non-biobased Nanocomposites 334 8.5 Concluding Remarks 338 References 338 9 Biodegradation Study of Polyethylene-based Biocomposites and Bionanocomposites 345 Sumana Ghosh 9.1 Introduction 345 9.2 Biopolymer-based Biocomposites 346 9.3 Biopolymer-based Bionanocomposites 347 9.4 Applications of Biopolymer-based Biocomposites and Bionanocomposites 347 9.5 Biodegradation 349 9.6 Biodegradation Study of Cellulose-based Biocomposites/Bionanocomposites 350 9.7 Biodegradation Study of Chitin-based Biocomposites/Bionanocomposites 352 9.8 Biodegradation Study of Starch-based Biocomposites/Bionanocomposites 353 9.9 Biodegradation Study of Hemicellulose-based Biocomposites/Bionanocomposites 355 9.10 Biodegradation Study of Polylactic Acid-based Biocomposites/Bionanocomposites 356 9.11 Biodegradation Study of Polyhydroxyalkanoates-based Biocomposites/Bionanocomposites 357 9.12 Conclusions 360 Acknowledgments 360 References 360 10 Polyethylene-based Bio- and Nanocomposites for Packaging Applications 365 Paula A. Zapata and Humberto Palza 10.1 Introduction 366 10.2 Polyethylene-based Nanocomposites 369 10.3 Polyethylene-based Biocomposites 383 10.4 Polyethylene-based Bionanocomposites 393 10.5 Conclusions 397 References 398 11 Properties and Utilization of Plant Fibers and Nanocellulose for Thermoplastic Composites 405 Nadir Ayrilmis, Alireza Ashori and Jin Heon Kwon 11.1 Introduction 406 11.2 Plant Fibers 407 11.3 Nanocellulose 418 11.4 Conclusions 424 References 425 12 Modification of Poly(lactic acid) Matrix by Chemically Modified Flax Fiber Bundles and Poly(ethylene glycol) Plasticizer 429 A. Arbelaiz, J. Trifol, C. Pena-Rodriguez, J. Labidi and A. Eceiza 12.1 Introduction 429 12.2 Experimental 431 12.3 Results and Discussion 433 12.4 Conclusions 442 Acknowledgments 443 References 443 Index 447

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Book SynopsisA collection of 14 papers from The American Ceramic Society's 38th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 26-31, 2014. This issue includes papers presented in Symposia 6 - Advanced Materials and Technologies for Energy Generation, Conversion, and Rechargeable Energy Storage and Symposium 13 - Advanced Ceramics and Composites for Sustainable Nuclear Energy and Fusion Energy.Table of ContentsPreface vii Introduction ix CERAMICS FOR ENERGY STORAGE AND CONVERSION Towards the Conversion of a Solid Oxide Cell into a High Temperature Battery 3C. M. Berger, O. Tokariev, P. Orzessek, A. Hospach, N. H. Menzler, M. Bram, W. J. Quadakkers, and H.-P. Buchkremer Design and Fabrication of All-Solid-State Rechargeable Lithium Batteries for Future Applications 13Mao Shoji, Jungo Wakasugi, Ryo Osone, Teruaki Nishioka, Hirokazu Munakata, and Kiyoshi Kanamura Nanostructured LiCoO2 Cathode by Hydrothermal Process 23Kuan-Zong Fung, Chung-Ta Ni, Su-Yi Tsai, Mei-Han Chen, A. F. Orliukas, and Gunars Bajars Thermoelectric Properties of Na0.8Co1-xFexO2 Ceramic Prepared by Spark Plasma Sintering 35Cong Chen, Tianshu Zhang, Richard Donelson, Dewei Chu, Thiam Teck Tan, and Sean Li Effects of Sintering Temperature on Thermoelectric Properties of Nanocrystalline Ca0.9Yb0.1MnO3 Prepared by Co-Precipitation Method 43Rezaul Kabir, Ruoming Tian, Danyang Wang, Richard Donelson, Thiam Teck Tan, and Sean Li Effect of Film Thickness on the Photocatalytic Performance of TiO2 Thin Films Deposited by Spin Coating 51W.F. Chen, P. Koshy, B. Zhu, and C.C. Sorrell Effect of Heat Treatment Temperature on Properties of Nanocrystalline, Photoactive, Titania, Thin Films on Polymer and Fused Quartz 61Huynh Chau Pham, Pramod Koshy, Julian Michael Cox, and Charles Christopher Sorrell Development of Electro-Optical Single Crystals for Energy Saving 77Kiyoshi Shimamura, Stelian Arjoca, and Encarnación G. Víllora, Daisuke Inomata, Kazuo Aoki, Akiharu Funaki, Tsubasa Hatanaka, Takeshi Kizaki, and Kunihiro Naoe CERAMICS AND COMPOSITES FOR NUCLEAR ENERGY Modeling Structural Loading of Used Nuclear Fuel under Conditions of Normal Transportation 95Kenneth Geelhood, Harold Adkins, Scott Sanborn, Brian Koeppel, and Nicholas Klymyshyn Flexural Strength of Composite Tubes for SMR Applications using Pure Bending: Draft ASTM Test Method 111Michael G. Jenkins, Janine E. Gallego, and Thomas Nguyen Hoop Tensile Strength of Ceramic Matrix Composite Tubes for LWRS Applications using Elastomeric Inserts: Draft ASTM Test Method 119Michael G. Jenkins and Jonathan A. Salem Ceramic Matrix Composites in Ti-B-Cr and Ti-B-Nb Systems Fabricated “In Situ” by Self-Propagating High-Temperature Synthesis 127Marta Ziemnicka-Sylwester Comparison of Shear Strength of Ceramic Joints Determined by Various Test Methods With Small Specimens 139Chunghao Shih, Yutai Katoh, Jim O. Kiggans, Takaaki Koyanagi, Hesham E. Khalifa, Christina A. Back, Tatsuya Hinoki, and Monica Ferraris Processing and Characterization of Diffusion-Bonded Silicon Carbide Joints using Molybdenum and Titanium Interlayers 151Takaaki Koyanagi, James Kiggans, Chunghao Shih, and Yutai Katoh Author Index 161

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Book SynopsisA collection of 15 papers from The American Ceramic Society's 38th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 26-31, 2014. This issue includes papers presented in Symposium 5 - Next Generation Bioceramics and Biocomposites and Symposium 9 - Porous Ceramics: Novel Developments and Applications.Table of ContentsPreface vii Introduction ix BIOCERAMICS Influence of the Hydroxyapatite Powder Properties on Its Properties Rheology Behavior 3Y.M.Z. Ahmed, S.M. El-Sheikh, and Z.I. Zaki Nanostructural Ca-Aluminate Based Biomaterials—An Overview 13Leif Hermansson and Jesper Lööf Antimicrobial Effects of Formable Gelatinous Hydroxyapatite-Calcium Silicate Nanocomposites for Biomedical Applications 25Hsin Chen, Dong-Joon Lee, He Zhang, Roland Arnold, and Ching-Chang Ko Use of Inter-Fibril Spaces among Electrospun Fibrils as Ion-Fixation and Nano-Crystallization 33Yuki Shirosaki, Satoshi Hayakawa, Yuri Nakamura, Hiroki Yoshihara, Akiyoshi Osaka, and Artemis Stamboulis Fractographic Analysis of Broken Ceramic Dental Restorations 39G. D. Quinn In Vivo Evaluation of Scaffolds with a Grid-Like Microstructure Composed of a Mixture of Silicate (13-93) and Borate (13-93B3) Bioactive Glasses 53Yifei Gu, Wenhai Huang, and Mohamed N. Rahaman Osteoconductive and Osteoinductive Implants Composed of Hollow Hydroxyapatite Microspheres 65Mohamed N. Rahaman, Wei Xiao, Yongxing Liu, and B. Sonny Bal Deposition of Amorphous CaP on Pure Titanium in DMEM at 37°C 81A. Cuneyt Tas One-Pot Synthesis of Monodisperse Nanospheres of Amorphous Calcium Phosphate (ACP) in a Simple Biomineralization Medium 93A. Cuneyt Tas POROUS CERAMICS Determination of Elastic Moduli for Porous SOFC Cathode Films using Nanoindentation and FEM 111Zhangwei Chen, Finn Giuliani, and Alan Atkinson Mechanical Modeling of Microcracked Porous Ceramics 129Ray S. Fertig III and Seth Nickerson Synthesis and Characterization of Aerogel Glass Materials for Window Glazing Applications 141Tao Gao, Bjørn Petter Jelle, Arild Gustavsen, and Jianying He Reticulated Ceramics under Bending: The Non-Linear Regime before Their Catastrophic Failure 151Ehsan Rezaei, Giovanni Bianchi, Alberto Ortona, and Sandro Gianella Novel Low Temperature Ceramics for CO2 Capture 165Hutha Sarma and Steven Ogunwumi Effects of SiC Particle Size and Sintering Temperature on Microstructure of Porous SiC Ceramics Based on In-Situ Grain Growth 173Katsumi Yoshida, Chin-Chet See, Satoshi Yokoyama, and Toyohiko Yano Author Index 185

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Book SynopsisA collection of 14 papers from the Armor Ceramics symposium held during The American Ceramic Society''s 38th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 26-31, 2014.Table of ContentsPreface vii Introduction ix Testing Method for Ceramic Armor and Bare Ceramic Tiles 1Erik Carton and Geert Roebroeks Effects of Novel Geometric Designs on the Ballistic Performance of Ceramics 13P. Karandikar, B. Givens, A. Liszkiewicz, S. Wong, and M. Aghajanian Surface Modification of Ballistic Ceramic and Composite Materials by use of Atmospheric Pressure Plasma 23Lionel Vargas-Gonzalez, Victor Rodriguez-Santiago, and Andres A. Bujanda Evaluating the Rock Strike Resistance of Transparent Armor Materials 37Brandon S. Aldinger Ballistic Damage of Alumina Ceramics–Learning from Fragments 49Houzheng Wu, Santonu Ghosh, Claire E.J. Dancer, and Richard I. Todd Characterization of Silicon Carbide Microstructure using Nondestructive Ultrasound Techniques 63V. DeLucca and R. A. Haber Dynamic Electromechanical Response of 4H and 6H Single Crystal Silicon Carbide 75Leslie Lamberson On Microstructure and Electronic Properties of Boron Carbide 87Helmut Werheit Assessing the Carbon Concentration in Boron Carbide: A Combined X-Ray Diffraction and Chemical Analysis 103Kanak Kuwelkar, Vladislav Domnich, and Richard Haber The Effect of SiO2 and B2O3 Additives on the Microstructure and Hardness of Hot-Pressed Boron Carbide 111K. D. Behler, A. Z. Hutchinson III, and J. C. LaSalvia Processing of Boron Rich Boron Carbide by Boron Doping 119Tyler Munhollon, Kanak Kuwelkar, and Rich Haber Densification of Commercial and Rapid Carbothermal Synthesized Boron Carbide 129M. Fatih Toksoy, William Rafaniello, and Richard Haber Optimization of the Spark Plasma Sintering Condition for Transparent Polycrystalline Magnesium Aluminate Spinel 137Minh Vu and Richard Haber A Non-Gruneisen Equations of State for Hydrocode 145Michael Grinfeld Author Index 157

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Book SynopsisThe first textbook to provide in-depth treatment of electroceramics with emphasis on applications in microelectronics, magneto-electronics, spintronics, energy storage and harvesting, sensors and detectors, magnetics, and in electro-optics and acousto-optics Electroceramics is a class of ceramic materials used primarily for their electrical properties. This book covers the important topics relevant to this growing field and places great emphasis on devices and applications. It provides sufficient background in theory and mathematics so that readers can gain insight into phenomena that are unique to electroceramics. Each chapter has its own brief introduction with an explanation of how the said content impacts technology. Multiple examples are provided to reinforce the content as well as numerous end-of-chapter problems for students to solve and learn. The book also includes suggestions for advanced study and key words relevant to each chapter. Fundamentals ofTable of ContentsPreface xiii About the CompanionWebsite xvii 1 Nature and Types of Solid Materials 1 1.1 Introduction 1 1.2 Defining Properties of Solids 1 1.2.1 Electrical Conductance (G) 1 1.2.2 Bandgap, Eg 2 1.2.3 Permeability, 𝜀 3 1.3 Fundamental Nature of Electrical Conductivity 4 1.4 Temperature Dependence of Electrical Conductivity 4 1.4.1 Case of Metals 5 1.4.2 Case of Semiconductors 5 1.4.3 Frequency Spectrum of Permittivity (or Dielectric Constant) 6 1.5 Essential Elements of Quantum Mechanics 7 1.5.1 Planck’ Radiation Law 7 1.5.2 Photoelectric Effect 8 1.5.3 Bohr’sTheory of Hydrogen Atom 10 1.5.4 Matter–Wave Duality: de Broglie Hypothesis 11 1.5.5 Schrödinger’sWave Equation 12 1.5.6 Heisneberg’s Uncertainty Principle 13 1.6 Quantum Numbers 13 1.7 Pauli Exclusion Principle 14 1.8 Periodic Table of Elements 15 1.9 Some Important Concepts of Solid-State Physics 18 1.9.1 Ceramic Superconductivity 18 1.9.2 Superconductivity and Technology 19 1.10 Signature Properties of Superconductors 19 1.10.1 Thermal Behavior of Resistivity of a Superconductor 20 1.10.2 Magnetic Nature of Superconductivity: Meissner–Ochsenfeld Effect 20 1.10.3 Josephson Effect 22 1.11 Fermi–Dirac Distribution Function 24 1.12 Band Structure of Solids 27 Glossary 29 Problems 30 References 31 Further Reading 31 2 Processing of Electroceramics 33 2.1 Introduction 33 2.2 Basic Concepts of Equilibrium Phase Diagram 33 2.2.1 Gibbs’ Phase Rule 34 2.2.2 Triple Point and Interfaces 34 2.2.3 Binary Phase Diagrams 35 2.2.3.1 Totally Miscible Systems 35 2.2.3.2 Systems with Limited Solubility in Solid Phase 37 2.3 Methods of Ceramic Processing 38 2.3.1 Room Temperature Uniaxial Pressing (RTUP) 38 2.3.2 Other Methods for Powder Compaction and Densification 41 2.3.2.1 Hot Isostatic Pressing (HIP) 41 2.3.2.2 Cold Isostatic Pressing (CIP) 41 2.3.2.3 Low Temperature Sintering (LTP) 42 2.3.3 Nanoceramics 42 2.3.4 Thin Film Ceramics 42 2.3.5 Methods for Film Growth 43 2.3.5.1 Solgel Method 43 2.3.5.2 Pulsed Laser Deposition (PLD) Method 44 2.3.5.3 Molecular Beam Epitaxy (MBE) Method 46 2.3.5.4 RF Magnetron Sputtering Method 47 2.3.5.5 Liquid Phase Epitaxy (LPE) Method 49 2.3.6 Single Crystal Growth Methods for Ceramics 49 2.3.6.1 High Temperature Solution Growth (HTSG) Method or Flux Growth Method 50 2.3.6.2 Czochralski Growth Method 51 2.3.6.3 Top Seeded Solution Growth (TSSG) Method 52 2.3.6.4 Hydrothermal Growth 53 2.3.6.5 Some Other Methods of Crystal Growth 53 Glossary 54 Problems 55 References 55 3 Methods for Materials Characterization 57 3.1 Introduction 57 3.2 Methods for Surface and Structural Characterization 57 3.2.1 Optical Microscopes 58 3.2.2 X-ray Diffraction Analysis (XRD) 60 3.2.2.1 XRD Diffractometer: Intensity vs. 2𝜃 Plot 60 3.2.2.2 Laue X-ray Diffraction Method 61 3.2.3 Electron Microscopes 63 3.2.3.1 Transmission Electron Microscope (TEM) 64 3.2.3.2 Scanning Electron Microscope (SEM) 65 3.2.3.3 Scanning Transmission Electron Microscope (STEM) 65 3.2.3.4 X-ray Photoelectron Spectroscopy (XPS) 66 3.2.4 Force Microscopy 68 3.2.4.1 Atomic Force Microscope (AFM) 68 3.2.4.2 Magnetic Force Microscope (MFM) 69 3.2.4.3 Piezoelectric Force Microscope (PFM) 69 Glossary 70 Problems 71 References 71 4 Binding Forces in Solids and Essential Elements of Crystallography 73 4.1 Introduction 73 4.2 Binding Forces in Solids 73 4.2.1 Ionic Bonding 74 4.2.2 Covalent Bonding 74 4.2.3 Metallic Bonding 74 4.2.4 Van der Waals Bonding 75 4.2.5 Polar-molecule-induced Dipole Bonds 75 4.2.6 Permanent Dipole Bonding 75 4.3 Structure–Property Relationship 75 4.4 Basic Crystal Structures 77 4.4.1 Bravais Lattice 78 4.4.2 Miller Indices for Planes and Directions 79 4.4.2.1 Rule for Indexing a Crystal Direction 80 4.5 Reciprocal Lattice 81 4.6 Relationship between d* and Miller Indices for Selected Crystal Systems 81 4.7 Typical Examples of Crystal Structures 82 4.7.1 Sodium Chloride, NaCl 82 4.7.2 Perovskite Calcium Titanate 82 4.7.3 Diamond Structure 83 4.7.4 Zinc Blende (Also Wurtzite) 84 4.8 Origin of Voids and Atomic Packing Factor (apf) 84 4.8.1 apf for a Primitive Cubic Structure (P) 85 4.9 Hexagonal and Cubic Close-packed Structures 85 4.10 Predictive Nature of Crystal Structure 86 4.11 Hypothetical Models of Centrosymmetric and Noncentrosymmetric Crystals 87 4.12 Symmetry Elements 88 4.13 Classification of Dielectric Materials: Polar and Nonpolar Groups 89 4.14 Space Groups 90 Glossary 91 Problems 92 References 93 Further Reading 93 5 Dominant Forces and Effects in Electroceramics 95 5.1 Introduction 95 5.2 Agent–Property Relationship 95 5.3 Electric Field (E), Mechanical Stress (X), and Temperature (T) Diagram: Heckmann Diagram 96 5.3.1 Piezoelectric Zone 97 5.3.2 Pyroelectric Zone 97 5.3.3 Thermoelastic Zone 98 5.4 Electric Field, Mechanical Stress, and Magnetic Field Diagram 99 5.5 Multiferroics Phenomena and Materials 101 5.6 Magnetoelectric (ME) Effect and Associated Issues 103 5.6.1 Basic Formulations Governing the ME Effect 103 5.6.2 Composite ME Materials 104 5.6.3 ME Integrated Structures 104 5.6.4 Experimental Determination 104 5.7 Applications of Multiferroics 105 5.7.1 Ferroelectric and Ferromagnetic Coupled Memory 105 5.7.2 Multiferroic Tunnel Junctions (MTJ) 106 5.8 Magnetostriction and Electrostriction 106 5.8.1 Magnetostriction 106 5.8.2 Electrostriction 107 5.9 Piezoelectricity 108 5.9.1 Crystallographic Considerations for Piezoelectricity 108 5.9.2 Mathematical Representation of Piezoelectric Effects 109 5.9.3 Constitutive Equations for Piezoelectricity 110 5.10 Experimental Determination of Piezoelectric Coefficients 111 5.10.1 Charge Coefficient, d 111 5.10.2 Stress Coefficient, e 112 5.10.3 Piezoelectric Devices and Applications 113 5.10.3.1 Piezoelectric Transducers 114 5.10.3.2 Generation of Sound and an AC Signal 114 5.10.3.3 Surface AcousticWave (SAW) Device 115 5.10.3.4 Piezoelectric Acoustic Amplifier 116 5.10.3.5 Piezoelectric Frequency Oscillator 116 5.10.4 MEMS Actuator 116 Glossary 118 Problems 119 References 120 6 Coupled Nonlinear Effects in Electroceramics 121 6.1 Introduction 121 6.2 Historical Perspective 123 6.3 Signature Properties of Ferroelectric Materials 123 6.3.1 Hysteresis Loop: Its Nature and Technical Importance 124 6.3.2 Temperature Dependence of Ferroelectric Parameters 125 6.3.3 Temperature Dependence of Dielectric Constant 125 6.3.4 Ferroelectric Domains 126 6.3.5 Electrets 126 6.3.6 Relaxor Ferroelectrics 126 6.4 Perovskite and Tungsten Bronze Structures 127 6.4.1 Perovskite Structure 127 6.4.2 Tungsten Bronze Structure 130 6.5 Landau–Ginsberg–Devonshire Mean Field Theory of Ferroelectricity 130 6.6 Experimental Determination of Ferroelectric Parameters 134 6.6.1 Poling of Samples for Experiments 134 6.6.2 Polarization vs. Electric Field 135 6.6.3 CapacitanceMeasurement and C–V Plot 136 6.6.4 Ferroelectric Domains (Experimental Determination) 137 6.7 Recent Applications of Ferroelectric Materials 138 6.8 Antiferroelectricity 139 6.9 Pyroelectricity 143 6.9.1 Historical Perspective 143 6.9.2 Pyroelectric Effect 143 6.9.3 Experimental Determination of Pyroelectric Coefficient 145 6.9.4 Applications of Pyroelectricity 146 6.10 Pyro-optic Effect 147 Glossary 148 Problems 150 References 150 Further Reading 151 7 Elements of a Semiconductor 153 7.1 Introduction 153 7.2 Nature of Electrical Conduction in Semiconductors 153 7.3 Energy Bands in Semiconductors 155 7.4 Origin of Holes and n- and p-Type Conduction 156 7.5 Important Concepts of Semiconductor Materials 158 7.5.1 Mobility, 𝜇 158 7.5.2 Direct and Indirect Bandgap, Eg 159 7.5.3 Effective Mass, m* 160 7.5.4 Density of States and Fermi Energy 161 7.6 Experimental Determination of Semiconductor Properties 162 7.6.1 Determination of Resistivity, 𝜌 162 7.6.2 Four-Point Probe (van der Pauw) Method 163 7.6.3 Two-Point Probe Method 163 7.6.4 Determination of Bandgap, Eg 164 7.6.5 Determination of N- and P-Type Nature: Seebeck Effect 164 7.6.6 Determination of Direct and Indirect Bandgap, Eg 166 7.6.7 Determination of Mobility, 𝜇 166 7.6.7.1 Haynes–Shockley Method 167 7.6.7.2 Hall Effect 168 Glossary 170 Problems 170 References 171 Further Reading 171 8 Electroceramic Semiconductor Devices 173 8.1 Introduction 173 8.2 Metal–Semiconductor Contacts and the Schottky Diode 174 8.2.1 Metal–Metal Contact 174 8.2.2 Metal Semiconductor Contact 175 8.2.3 Schottky Diode 176 8.2.4 Determination of Contact Potential and DepletionWidth 178 8.2.5 Oxide Semiconductor Materials andTheir Properties 179 8.2.6 In Search of UV-blue LED 181 8.2.7 Determination of I–V Characteristics of a LED 182 8.2.8 Thin-film Transistor (TFT) 183 8.3 Varistor Diodes 184 8.3.1 Metal Oxide Varistors 185 8.4 Theoretical Considerations for Varistors 186 8.4.1 Equivalent Circuit of a Varistor 186 8.4.2 Idealized Model of Varistor Microstructure 186 8.4.3 Energy Band Diagram: Grain–Grain Boundary–Grain (G–GB–G) Structure 188 8.5 Varistor-Embedded Devices 190 8.5.1 Voltage Biased Varistor and Embedded Voltage Biased Transistor (VBT) 190 8.5.1.1 Frequency Dependence of IHC 45 VBT Device 194 8.5.1.2 Comparison between a VBT, BJT, and Schottky Transistor 195 8.5.2 Electric Field Tuned Varistor and Its Embedded Electric Field Effect Transistor (E-FET) 196 8.5.2.1 Frequency Dependence of IHC 45 E-FET Device 198 8.5.3 Magnetically Tuned Varistor and Embedded Magnetic Field Effect Transistor (H-FET) 198 8.6 Magnetic Field Sensor 202 8.7 Thermistors 206 8.7.1 Heating Effects in Thermistors 207 Glossary 210 Problems 212 References 213 Further Reading 214 9 Electroceramics and Green Energy 215 9.1 Introduction 215 9.2 What is Green Energy? 215 9.3 Energy Storage and Its Defining Parameters 217 9.3.1 Capacitor as an Energy Storage Device 218 9.3.2 Battery-Supercapacitor Hybrid (BSH) Devices 220 9.3.3 Piezoelectric Energy Harvester 220 9.3.4 MEMS Power Generator 222 9.3.5 Ferroelectric Photovoltaic Devices 222 9.3.6 Solid Oxide Fuel Cells (SOFC) 224 9.3.7 Antiferroelectric Energy Storage 225 Glossary 227 Problems 227 References 228 10 Electroceramic Magnetics 229 10.1 Introduction 229 10.2 Magnetic Parameters 229 10.3 Relationship between Magnetic Flux, Susceptibility, and Permeability 230 10.4 Signature Properties of Ferrites 231 10.4.1 Temperature Dependence of Magnetic Parameters 234 10.5 Typical Structures Associated with Ferrites 234 10.6 Essential Theoretical Concepts 235 10.7 Magnetic Nature of Electron 235 10.7.1 Molecular FieldTheory 236 10.7.2 Antiferromagnetism and Ferrimagnetism 237 10.7.3 Quantum Mechanics and Magnetism 238 10.8 Classical Applications of Ferrites 239 10.9 Novel Magnetic Technologies 239 10.9.1 GMR Effect 240 10.9.2 CMR Effect 241 10.9.3 Spintronics 241 Glossary 242 Problems 243 References 245 Further Reading 245 11 Electro-optics and Acousto-optics 247 11.1 Introduction 247 11.2 Nature of Light 247 11.2.1 Fundamental Optical Properties of a Crystal 248 11.2.2 Electro-optic Effects 249 11.2.3 Selected Electro-optic Applications 251 11.2.3.1 OpticalWaveguides 251 11.2.3.2 Phase Shifters 252 11.2.3.3 Electro-optic Modulators 252 11.2.3.4 Night Vision Devices (NVD) 252 11.2.4 Acousto-optic Effect and Applications 253 Glossary 254 Problems 255 References 255 Further Reading 255 AppendixA Periodic Table of the Elements 257 AppendixB Fundamental Physical Constants and Frequently Used Symbols and Units (Rounded to Three Decimal Points) 259 AppendixC List of Prefixes Commonly Used 261 AppendixD Frequently Used Symbols and Units 263 Index 265

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Book SynopsisWith new graphical data added to this revision of the original classic, this volume is still the largest and most comprehensive collection of thermodynamic data on carbon dioxide ever produced, the ONLY book of its kind in print. With carbon dioxide sequestration gaining in popularity around the world in the scientific and engineering communities, having this data in an easy-to-access format is more useful and timely than ever. With data that is accurate down to within a fraction of a degree, this handbook offers, in one volume, literally thousands of data points that any engineer or chemist would need when dealing with carbon dioxide. Not available in other formats, these easy-to-read tables are at your fingertips and are accessed within seconds and does away with the need for constantly working with mathematical formulas. Carbon dioxide is used in many fields, across many industries, including the oil and gas industry and food processing. Even coffee is decaffeinatedTable of ContentsAcknowledgement ix Preface to Second Edition xi Preface to First Edition xiii Introduction xv 1 Density (kg/m3) of Saturated Carbon Dioxide 1 2 Enthalpy (J/mol) of Saturated Carbon Dioxide 3 3 Entropy (J/mol•K) of Saturated Carbon Dioxide 5 4 Heat Capacity, CP, (J/mol•K) of Saturated Carbon Dioxide 7 5 Density (kg/m3) of Carbon Dioxide as a Function of Temperature and Pressure 9 6 Enthalpy (J/mol) of Carbon Dioxide as a Function of Temperature and Pressure 149 7 Entropy (J/mol•K) of Carbon Dioxide as a Function of Temperature and Pressure 289 8 Heat Capacity, CP, (J/mol•K) of Carbon Dioxide as a Function of Temperature and Pressure 429

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Book SynopsisA comprehensive and example oriented text for the study of chemical process design and simulation Chemical Process Design and Simulation is an accessible guide that offers information on the most important principles of chemical engineering design and includes illustrative examples of their application that uses simulation software. A comprehensive and practical resource, the text uses both Aspen Plus and Aspen Hysys simulation software. The author describes the basic methodologies for computer aided design and offers a description of the basic steps of process simulation in Aspen Plus and Aspen Hysys. The text reviews the design and simulation of individual simple unit operations that includes a mathematical model of each unit operation such as reactors, separators, and heat exchangers. The author also explores the design of new plants and simulation of existing plants where conventional chemicals and material mixtures with measurable compositions are usTable of ContentsList of Tables xiii List of Figures xvii About the author xxv Preface xxvii Acknowledgments xxix Abbreviations xxxi Symbols xxxiii About the Companion Website xliii Part I Introduction to Design and Simulation 1 1 Introduction to Computer-Aided Process Design and Simulation 3 1.1 Process Design 3 1.2 Process Chemistry Concept 4 1.3 Technology Concept 5 1.4 Data Collection 6 1.4.1 Material Properties Data 6 1.4.2 Phase Equilibrium Data 6 1.4.3 Reaction Equilibrium and Reaction Kinetic Data 6 1.5 Simulation of an Existing Process 6 1.6 Development of Process Flow Diagrams 7 1.7 Process Simulation Programs 7 1.7.1 SequentialModular versus Equation-Oriented Approach 9 1.7.2 Starting a Simulation with Aspen Plus 10 1.7.3 Starting a Simulation with Aspen HYSYS 11 1.8 Conventional versus Nonconventional Components 11 1.9 Process Integration and Energy Analysis 14 1.10 Process Economic Evaluation 14 References 14 2 General Procedure for Process Simulation 15 2.1 Component Selection 15 2.2 Property Methods and Phase Equilibrium 25 2.2.1 Physical Property Data Sources 25 2.2.2 Phase Equilibrium Models 27 2.2.3 Selection of a Property Method in Aspen Plus 31 2.2.4 Selection of a Property Package in Aspen HYSYS 35 2.2.5 Pure Component Property Analysis 36 2.2.6 Binary Analysis 38 2.2.7 Azeotrope Search and Analysis of Ternary Systems 44 2.2.8 PT Envelope Analysis 47 2.3 Chemistry and Reactions 48 2.4 Process Flow Diagrams 53 References 58 Part II Design and Simulation of Single Unit Operations 61 3 Heat Exchangers 63 3.1 Heater and Cooler Models 63 3.2 Simple Heat Exchanger Models 66 3.3 Simple Design and Rating of Heat Exchangers 69 3.4 Detailed Design and Simulation of Heat Exchangers 72 3.4.1 HYSYS Dynamic Rating 74 3.4.2 Rigorous Shell and Tube Heat Exchanger Design Using EDR 76 3.5 Selection and Costing of Heat Exchangers 77 References 82 4 Pressure Changing Equipment 85 4.1 Pumps, Hydraulic Turbines, and Valves 85 4.2 Compressors and Gas Turbines 88 4.3 Pressure Drop Calculations in Pipes 92 4.4 Selection and Costing of Pressure Changing Equipment 97 References 99 5 Reactors 101 5.1 Material and Enthalpy Balance of a Chemical Reactor 101 5.2 Stoichiometry and Yield Reactor Models 101 5.3 Chemical Equilibrium Reactor Models 106 5.3.1 REquil Model of Aspen Plus 108 5.3.2 Equilibrium Reactor Model of Aspen HYSYS 108 5.3.3 RGibbs Model of Aspen Plus and Gibbs Reactor Model of Aspen HYSYS 109 5.4 Kinetic Reactor Models 110 5.5 Selection and Costing of Chemical Reactors 122 References 124 6 Separation Equipment 125 6.1 Single Contact Phase Separation 125 6.2 Distillation Column 127 6.2.1 Shortcut DistillationMethod 128 6.2.2 Rigorous Methods 131 6.3 Azeotropic and Extractive Distillation 136 6.4 Reactive Distillation 141 6.5 Absorption and Desorption 145 6.6 Extraction 148 6.7 Selection and Costing of Separation Equipment 150 6.7.1 Distillation Equipment 150 6.7.2 Absorption Equipment 151 6.7.3 Extraction Equipment 152 References 153 7 Solid Handling 155 7.1 Dryer 155 7.2 Crystallizer 160 7.3 Filter 162 7.4 Cyclone 163 7.5 Selection and Costing of Solid Handling Equipment 166 References 167 Exercises – Part II 168 Part III Plant Design and Simulation: Conventional Components 173 8 Simple Concept Design of a New Process 175 8.1 Analysis of Materials and Chemical Reactions 175 8.1.1 Ethyl Acetate Process 175 8.1.2 Styrene Process 176 8.2 Selection of Technology 176 8.2.1 Ethyl Acetate Process 176 8.2.2 Styrene Process 177 8.3 Data Analysis 180 8.3.1 Pure Component Property Analysis 180 8.3.2 Reaction Kinetic and Equilibrium Data 181 8.3.3 Phase Equilibrium Data 185 8.4 Starting Aspen Simulation 188 8.4.1 Ethyl Acetate Process 188 8.4.2 Styrene Process 188 8.5 Process Flow Diagram and Preliminary Simulation 188 8.5.1 Ethyl Acetate Process 188 8.5.2 Styrene Process 193 References 200 9 Process Simulation in an Existing Plant 203 9.1 Analysis of Process Scheme and Syntheses of a Simulation Scheme 203 9.2 Obtaining Input Data from the Records of Process Operation and Technological Documentation 205 9.3 Property Method Selection 206 9.4 Simulator Flow Diagram 207 9.5 Simulation Results 208 9.6 Results Evaluation and Comparison with Real-Data Recorded 208 9.7 Scenarios for Suggested Changes and Their Simulation 211 References 214 10 Material Integration 215 10.1 Material Recycling Strategy 215 10.2 Material Recycling in Aspen Plus 216 10.3 Material Recycling in Aspen HYSYS 219 10.4 Recycling Ratio Optimization 223 10.5 Steam Requirement Simulation 230 10.6 CoolingWater and Other Coolants Requirement Simulation 232 10.7 Gas Fuel Requirement Simulation 233 References 237 11 Energy Integration 239 11.1 Energy Recovery Simulation by Aspen Plus 239 11.2 Energy Recovery Simulation in Aspen HYSYS 242 11.3 Waste Stream Combustion Simulation 244 11.4 Heat Pump Simulation 250 11.5 Heat Exchanger Networks and Energy Analysis Tools in Aspen Software 253 References 261 12 Economic Evaluation 263 12.1 Estimation of Capital Costs 263 12.2 Estimation of Operating Costs 266 12.2.1 Raw Materials 267 12.2.2 Utilities 268 12.2.3 Operating Labor 269 12.2.4 Other Manufacturing Costs 270 12.2.5 General Expenses 270 12.3 Analysis of Profitability 270 12.4 Economic Evaluation Tools of Aspen Software 274 12.4.1 Economic Evaluation Button 274 12.4.2 Economics Active 275 12.4.3 Detailed Economic Evaluation by APEA 275 References 278 Exercises – Part III 279 Part IV Plant Design and Simulation: Nonconventional Components 283 13 Design and Simulation Using Pseudocomponents 285 13.1 Petroleum Assays and Blends 285 13.1.1 Petroleum Assay Characterization in Aspen HYSYS 286 13.1.2 Petroleum Assay Characterization in Aspen Plus 289 13.2 Primary Distillation of Crude Oil 294 13.3 Cracking and Hydrocracking Processes 307 13.3.1 Hydrocracking of Vacuum Residue 309 13.3.2 Modeling of an FCC Unit in Aspen HYSYS 315 References 319 14 Processes with Nonconventional Solids 321 14.1 Drying of Nonconventional Solids 321 14.2 Combustion of Solid Fuels 326 14.3 Coal, Biomass, and SolidWaste Gasification 329 14.3.1 Chemistry 329 14.3.2 Technology 332 14.3.3 Data 334 14.3.4 Simulation 334 14.4 Pyrolysis of Organic Solids and Bio-oil Upgrading 341 14.4.1 Component List 341 14.4.2 Property Models 342 14.4.3 Process Flow Diagram 342 14.4.4 Feed Stream 344 14.4.5 Pyrolysis Yields 344 14.4.6 Distillation Column 344 14.4.7 Results 344 References 346 15 Processes with Electrolytes 347 15.1 Acid Gas Removal by an Alkali Aqueous Solution 347 15.1.1 Chemistry 347 15.1.2 Property Methods 350 15.1.3 Process Flow Diagram 351 15.1.4 Simulation Results 353 15.2 Simulation of Sour Gas Removal by Aqueous Solution of Amines 355 15.3 Rate-Based Modeling of Absorbers with Electrolytes 361 References 365 16 Simulation of Polymer Production Processes 367 16.1 Overview of Modeling Polymerization Process in Aspen Plus 367 16.2 Component Characterization 368 16.3 Property Method 369 16.4 Reaction Kinetics 370 16.5 Process Flow Diagram 375 16.6 Results 379 References 383 Exercises – Part IV 384 Index 387

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Book SynopsisApplied Biophysics for Drug Discovery is a guide to new techniques and approaches to identifying and characterizing small molecules in early drug discovery.Table of ContentsList of Contributors xiii 1 Introduction 1Donald Huddler References 3 2 Thermodynamics in Drug Discovery 7Ronan O’Brien, Natalia Markova, and Geoffrey A. Holdgate 2.1 Introduction 7 2.2 Methods for Measuring Thermodynamics of Biomolecular Interactions 8 2.2.1 Direct Method: Isothermal Titration Calorimetry 8 2.2.2 Indirect Methods: van’t Hoff Analysis 8 2.2.2.1 Enthalpy Measurement Using van’t Hoff Analysis 8 2.3 Thermodynamic‐Driven Lead Optimization 9 2.3.1 The Thermodynamic Rules of Thumb 9 2.3.2 Enthalpy–Entropy Compensation 10 2.3.3 Enthalpy–Entropy Transduction 13 2.3.4 The Role of Water 14 2.4 Enthalpy as a Probe for Binding 15 2.4.1 Thermodynamics in Fragment‐Based Drug Design (FBDD) 15 2.4.2 Experimental Considerations and Limitations When Working with Fragments 16 2.4.3 Enthalpic Screening 17 2.5 Enthalpy as a Tool for Studying Complex Interactions 17 2.5.1 Identifying and Handling Complexity 17 2.6 Current and Future Prospects for Thermodynamics in Decision‐Making Processes 24 References 25 3 Tailoring Hit Identification and Qualification Methods for Targeting Protein–Protein Interactions 29Björn Walse, Andrew P. Turnbull, and Susan M. Boyd 3.1 Introduction 29 3.2 Structural Characteristics of PPI Interfaces 29 3.3 Screening Library Properties 31 3.3.1 Standard/Targeted Libraries/DOS 31 3.3.2 Fragment Libraries 33 3.3.3 Macrocyclic and Constrained Peptides 33 3.3.4 DNA‐Encoded Libraries 34 3.4 Hit‐Finding Strategies 34 3.4.1 Small‐Molecule Approaches 36 3.4.2 Peptide‐Based Approaches 38 3.4.3 In Silico Approaches 39 3.5 Druggability Assessment 39 3.5.1 Small Molecule: Ligand‐Based Approaches 41 3.5.2 Small Molecule: Protein Structure‐Based Approaches 41 3.6 Allosteric Inhibition of PPIs 42 3.7 Stabilization of PPIs 43 3.8 Case Studies 43 3.8.1 Primary Peptide Epitopes 43 3.8.1.1 Bromodomains 44 3.8.2 Secondary Structure Epitopes 46 3.8.2.1 Bcl‐2 46 3.8.2.2 p53/MDM2 47 3.8.3 Tertiary Structure Epitopes 47 3.8.3.1 CD80–CD28 48 3.8.3.2 IL‐17A 48 3.9 Summary 49 References 50 4 Hydrogen–Deuterium Exchange Mass Spectrometry in Drug Discovery - Theory, Practice and Future 61Thorleif Lavold, Roman Zubarev, and Juan Astorga‐Wells 4.1 General Principles 61 4.2 Parameters Affecting Deuterium Incorporation 63 4.2.1 Primary Sequence 63 4.2.2 Intramolecular Hydrogen Bonding 63 4.2.3 Solvent Accessibility 63 4.2.4 pH Value 63 4.3 Utilization of HDX MS 64 4.3.1 Binding Site and Structural Changes Characterization upon Ligand Binding 64 4.3.1.1 Protein Stability - Biosimilar Characterization 64 4.4 Practical Aspects of HDX MS 65 4.4.1 Labeling 66 4.4.1.1 Deuterium Oxide and Protein Concentration 66 4.4.1.2 Ligand/Protein Ratio 66 4.4.1.3 Incubation–Labeling Time 66 4.4.1.4 Careful Preparation of the Control Sample 66 4.4.2 Sample Analysis 66 4.4.3 Data Analysis 67 4.5 Advantages of HDX MS 67 4.6 Perspectives and Future Application of HDX MS 68 References 69 5 Microscale Thermophoresis in Drug Discovery 73Tanja Bartoschik, Melanie Maschberger, Alessandra Feoli, Timon André, Philipp Baaske, Stefan Duhr, and Dennis Breitsprecher 5.1 Microscale Thermophoresis 73 5.1.1 Theoretical Background 74 5.1.2 Added Values for Small‐Molecule Interaction Studies 76 5.1.2.1 Size‐Change Independent Binding Signals 76 5.1.2.2 Difficult Targets and Assay Conditions 78 5.1.2.3 Detection of Aggregation and Other Secondary Effects 80 5.1.2.4 Quantification of Thermodynamic Parameters by MST 80 5.2 MST‐Based Lead Discovery 82 5.2.1 Single‐Point Screening 82 5.2.2 Secondary Affinity‐Based Fragment Screening by MST 85 5.2.3 Hit Identification and Affinity Determination of Small‐Molecule Binders to p38 Alpha Kinase 87 References 87 6 SPR Screening: Applying the New Generation of SPR Hardware 93Kartik Narayan and Steven S. Carroll 6.1 Platforms for Screening 93 6.2 SensiQ Pioneer as a “OneStep” Solution for Hit Identification 95 6.3 Deprioritization of False Positives Arising from Compound Aggregation 99 6.4 Concluding Remarks 103 References 104 7 Weak Affinity Chromatography (WAC) 107Sten Ohlson and Minh‐Dao Duong‐Thi 7.1 Introduction 107 7.2 Theory of WAC 109 7.3 Virtual WAC 110 7.4 Equipment and Procedure 111 7.5 Validation of WAC 113 7.6 Applications 114 7.6.1 Inhibitors for Cholera Toxin 115 7.6.2 Drug/Hormone: Protein Binding 115 7.6.3 Analysis of Stereoisomers 119 7.6.4 Carbohydrate Analysis with Antibodies and Lectins 120 7.6.5 Fragment Screening 121 7.6.6 Membrane Proteins 122 7.7 Conclusions and Future Perspectives 124 Acknowledgments 125 References 125 8 1D NMR Methods for Hit Identification 131Mary J. Harner, Guille Metzler, Caroline A. Fanslau, Luciano Mueller, and William J. Metzler 8.1 Introduction 131 8.2 NMR Methods for Quality Control 131 8.2.1 Compound DMSO Stock Concentration Determination 132 8.2.2 Compound Solubility Measurements in Aqueous Buffer 134 8.2.3 Compound Structural Integrity 136 8.2.4 Protein Reagent Characterization 136 8.3 NMR Binding Assays 136 8.3.1 Saturation Transfer Difference Assay 138 8.3.2 T2 Relaxation Assay 140 8.3.3 WaterLOGSY Assay 141 8.3.4 19F Displacement Assay 142 8.4 Multiplexing 143 8.5 Specificity 144 8.6 Automation 146 8.7 Practical Considerations for NMR Binding Assays 146 8.7.1 Compound Libraries 146 8.7.2 Tube Selection and Filling 147 8.7.3 Buffers 148 8.7.4 Targets 149 8.7.5 Experiment Selection 150 8.8 Conclusions 151 References 151 9 Protein‐Based NMR Methods Applied to Drug Discovery 153Alessio Bortoluzzi and Alessio Ciulli 9.1 Introduction 153 9.2 Chemical Shift Perturbation 154 9.2.1 Using Chemical Shift Perturbation to Study a Binding Event Between a Protein and a Ligand 154 9.2.2 Tackling the High Molecular Weight Limit by Reducing Transverse Relaxation and by Selective Labeling Patterns 156 9.2.3 CSP as Tool for Screening Campaigns 157 9.2.4 Structure–Activity Relationship by NMR 160 9.3 Methods for Obtaining Structural Information on Protein–Ligand Complex 160 9.3.1 SOS‐NMR 161 9.3.2 NOE‐Matching 162 9.3.3 Paramagnetic NMR Spectroscopy 162 9.4 Recent and Innovative Examples of Protein‐Observed NMR Techniques Applied Drug Discovery 163 9.4.1 An NMR‐Based Conformational Assay to Aid the Drug Discovery Process 163 9.4.2 In‐Cell NMR Techniques Applied to Drug Discovery 165 9.4.3 Time‐Resolved NMR Spectroscopy as a Tool for Studying Inhibitors of Posttranslational Modification Enzymes 166 9.4.4 Protein‐Observed 19F NMR Spectroscopy 168 9.5 Conclusions and Future Perspectives 170 References 170 10 Applications of Ligand and Protein‐Observed NMR in Ligand Discovery 175Isabelle Krimm 10.1 Introduction 175 10.2 Ligand‐Observed NMR Experiments Based on the Overhauser Effect 176 10.2.1 Transferred NOE, ILOE, and INPHARMA Experiments 176 10.2.1.1 Principle of the Transferred 2D 1H‐1H NOESY Experiment 176 10.2.1.2 Fragment‐Based Screening Using 2D Tr‐NOESY Experiment 178 10.2.1.3 Elucidation of the Active Conformation of the Ligand Using 2D 1H‐1H NOESY Experiment 178 10.2.1.4 Design of Protein Inhibitors Using Interligand NOEs 178 10.2.1.5 Identification of the Ligand Binding Site and Binding Mode Using INPHARMA 178 10.2.1.6 Design of Protein Inhibitors Using INPHARMA with Protein–Peptide Complexes 179 10.2.1.7 Experimental Conditions of the 2D 1H‐1H NOESY Experiment 179 10.2.2 Saturation Transfer Difference Experiment 180 10.2.2.1 Principle of the STD Experiment 180 10.2.2.2 Detection of Interactions and Library Screening by STD 180 10.2.2.3 Epitope Mapping by STD 181 10.2.2.4 Affinity Measurement by STD 181 10.2.2.5 Quantitative STD Using CORCEMA 183 10.2.2.6 Experimental Conditions 183 10.2.3 WaterLOGSY Experiment 184 10.2.3.1 Principle of the WaterLOGSY Experiment 184 10.2.3.2 Screening and Affinity Measurement by WaterLOGSY 184 10.2.3.3 Epitope Mapping and Water Accessibility in Protein–Ligand Complexes by WaterLOGSY 184 10.2.3.4 Experimental Conditions 185 10.3 Protein‐Observed NMR Experiments: Chemical Shift Perturbations 185 10.3.1 Principle 185 10.3.2 Affinity Measurement Using CSPs 186 10.3.3 Localization of Binding Sites Using CSPs 186 10.3.3.1 Chemical Shift Mapping 186 10.3.3.2 J‐Surface Modeling 187 10.3.4 Comparison of CSPs from Analogous Ligands 187 10.3.5 Back‐Calculation of Ligand‐Induced CSPs for Ligand Docking 187 10.3.5.1 CSP‐Based Post‐Docking Filter 189 10.3.5.2 CSP‐Guided Docking 189 10.4 Conclusion 189 Acknowledgments 191 References 191 11 Using Biophysical Methods to Optimize Compound Residence Time 197Geoffrey A. Holdgate, Philip Rawlins, Michal Bista, and Christopher J. Stubbs 11.1 Introduction 197 11.2 Biophysical Methods for Measuring Ligand Binding Kinetics 197 11.3 Measuring Structure–Kinetic Relationships: Some Example Case Studies 200 11.4 Effects of Conformational Dynamics on Binding Kinetics 201 11.5 Kinetic Selectivity 204 11.6 Mechanism of Binding and Kinetics 207 11.7 Optimizing Residence Time 207 11.8 Role of BK in Improving Efficacy 209 11.9 Effect of Pharmacokinetics and Pharmacodynamics 210 11.10 Summary 212 References 213 12 Applying Biophysical and Biochemical Methods to the Discovery of Allosteric Modulators of the AAA ATPase p97 217Stacie L. Bulfer and Michelle R. Arkin 12.1 p97 and Proteostasis Regulation 217 12.2 Structure and Dynamics of p97 218 12.3 Drug Discovery Efforts against p97 222 12.4 Uncompetitive Inhibitors of p97 Discovered by High‐Throughput Screening 223 12.4.1 Biochemical MOA Studies 223 12.4.2 Surface Plasmon Resonance 225 12.4.3 Nuclear Magnetic Resonance 226 12.4.4 Cryo‐EM Defines the Binding Site for an Uncompetitive Inhibitor of p97 228 12.4.5 Effect of Inhibitors on p97 PPI and MSP1 Disease Mutations 231 12.5 Fragment‐ Based Ligand Screening 231 12.5.1 Targeting the ND1 Domains 232 12.5.2 Targeting the N‐Domain 233 12.6 Conclusions 234 References 234 13 Driving Drug Discovery with Biophysical Information: Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR) 241Parag Sahasrabudhe, Veerabahu Shanmugasundaram, Mark Flanagan, Kris A. Borzilleri, Holly Heaslet, Anil Rane, Alex McColl, Tim Subashi, George Karam, Ron Sarver, Melissa Harris, Boris A.Chrunyk, Chakrapani Subramanyam, Thomas V. Magee, Kelly Fahnoe, Brian Lacey, Henry Putz, J. Richard Miller, Jaehyun Cho, Arthur Palmer III, and Jane M. Withka 13.1 Introduction 241 13.2 Results and Discussion 245 13.2.1 Protein Dynamics of SA WT and S1 Mutant DHFR in Apo and Bound States 245 13.2.2 Protein Backbone 15N, 13C, and 1H NMR Resonance Assignments 246 13.2.3 Protein Residues Show Severe Line Broadening due to Conformational Exchange 246 13.2.4 R2 Relaxation Dispersion NMR Experiments 248 13.2.5 Kinetic Profiling of DHFR Inhibitors 251 13.2.6 Characterization of SA WT and S1 Mutant DHFR–TMP Interactions in Solution 253 13.2.7 Prospective Biophysics Library Design 254 13.3 Conclusion 258 References 259 14 Assembly of Fragment Screening Libraries: Property and Diversity Analysis 263Bradley C. Doak, Craig J. Morton, Jamie S. Simpson, and Martin J. Scanlon 14.1 Introduction 263 14.2 Physicochemical Properties of Fragments 265 14.3 Molecular Diversity and Its Assessment 268 14.4 Experimental Evaluation of Fragments 274 14.5 Assembling Libraries for Screening 275 14.6 Concluding Remarks 279 References 280 Index 285

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Book SynopsisThe Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional TheoryLong-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) TheoryEfficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday ChemistMachine Learning in Materials Science: Recent Progress and Emerging ApplicationsDiscovering New Materials via a priori Crystal Structure PredictionIntroduction to Maximally Localized Wannier FunctionsMethods for a Rapid and Automated Description of Proteins: ProteTable of ContentsContributors x Preface xii Contributors to Previous Volumes xv 1 Noncovalent Interactions in Density Functional Theory 1Gino A. DiLabio and Alberto Otero-de-la-Roza Introduction 1 Overview of Noncovalent Interactions 3 Theory Background 9 Density-Functional Theory 9 Failure of Conventional DFT for Noncovalent Interactions 17 Noncovalent Interactions in DFT 20 Pairwise Dispersion Corrections 20 Potential-Based Methods 42 Minnesota Functionals 47 Nonlocal Functionals 54 Performance of Density Functionals for Noncovalent Interactions 59 Description of Noncovalent Interactions Benchmarks 59 Performance of Dispersion-Corrected Methods 66 Noncovalent Interactions in Perspective 74 Acknowledgments 78 References 79 2 Long-Range Interparticle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory 98Akbar Salam Introduction 98 The Interaction Energy at Long Range 101 Molecular QED Theory 104 Electrostatic Interaction in Multipolar QED 112 Energy Transfer 114 Mediation of RET by a Third Body 119 Dispersion Potential between a Pair of Atoms or Molecules 123 Triple–Dipole Dispersion Potential 128 Dispersion Force Induced by External Radiation 132 Macroscopic QED 136 Summary 141 References 143 3 Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist 152Joshua Pottel and Nicolas Moitessier Introduction 152 Molecular Mechanics and Transition State Basics 154 Molecular Mechanics 154 Transition States 157 Ground State Force Field Techniques 158 Introduction 158 ReaxFF 159 Reaction Force Field 161 Seam 163 Empirical Valence Bond/Multiconfiguration Molecular Dynamics 166 Asymmetric Catalyst Evaluation 169 TSFF Techniques 173 Introduction 173 Q2MM 175 Conclusion and Prospects 178 References 178 4 Machine Learning in Materials Science: Recent Progress and Emerging Applications 186Tim Mueller, Aaron Gilad Kusne, and Rampi Ramprasad Introduction 186 Supervised Learning 188 A Formal Probabilistic Basis for Supervised Learning 189 Supervised Learning Algorithms 199 Unsupervised Learning 213 Cluster Analysis 215 Dimensionality Reduction 226 Selected Materials Science Applications 237 Phase Diagram Determination 237 Materials Property Predictions Based on Data from Quantum Mechanical Computations 240 Development of Interatomic Potentials 245 Crystal Structure Predictions (CSPs) 249 Developing and Discovering Density Functionals 250 Lattice Models 251 Materials Processing and Complex Materials Behavior 256 Automated Micrograph Analysis 257 Structure–Property Relationships in Amorphous Materials 260 Additional Resources 263 Summary 263 Acknowledgments 264 References 264 5 Discovering New Materials via A Priori Crystal Structure Prediction 274Eva Zurek Introduction and Scope 274 Crystal Lattices and Potential Energy Surfaces 276 Calculating Energies and Optimizing Geometries 281 Methods to Predict Crystal Structures 282 Following Soft Vibrational Modes 283 Random (Sensible) Structure Searches 284 Simulated Annealing 285 Basin Hopping and Minima Hopping 287 Metadynamics 288 Particle Swarm Optimization 289 Genetic Algorithms and Evolutionary Algorithms 291 Hybrid Methods 292 The Nitty-Gritty Aspects of Evolutionary Algorithms 294 Workflow 294 Selection for Procreation 295 Evolutionary Operators 297 Maintaining Diversity 299 The XtalOpt Evolutionary Algorithm 300 Practical Aspects of Carrying out an Evolutionary Structure Search 303 Crystal Structure Prediction at Extreme Pressures 312 Note in Proof 315 Conclusions 316 Acknowledgments 317 References 317 6 Introduction to Maximally Localized Wannier Functions 327Alberto Ambrosetti and Pier Luigi Silvestrelli Introduction 327 Theory 329 Bloch States 329 Wannier Functions 331 Maximally Localized Wannier Functions: Γ-Point Formulation 333 Extension to Brillouin-Zone k]Point Sampling 336 Degree of WF Localization 337 Entangled Bands and Subspace Selection 338 Applications 340 Charge Visualization 340 Charge Polarization 344 Bonding Analysis 348 Amorphous Phases and Defects 351 Electron Transport 354 Efficient Basis Sets 356 Hints About MLWFs Numerical Computation 361 Brief Review of the Presently Available Computational Tools 361 MLWF Generation 362 References 363 7 Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding 369Zhanyong Guo and Dieter Cremer Introduction 369 Protein Structure Description Methods Based on Frenet Coordinates and/or Coarse Graining 373 The Automated Protein Structure Analysis (APSA) 375 The Curvature–Torsion Description for Idealized Secondary Structures 378 Identification of Helices, Strands, and Coils 384 Difference between Geometry-Based and H]Bond-Based Methods 385 Combination of Geometry-Based and H-Bond]Based Methods 388 Chirality of SSUs 388 What is a Regular SSU? 389 A Closer Look at Helices: Distinction between α- and 310-Helices 391 Typical Helix Distortions 395 Level 2 of Coarse Graining: The Curved Vector Presentation of Helices 398 Identification of Kinked Helices 402 Analysis of Turns 406 Introduction of a Structural Alphabet 409 Derivation of a Protein Structure Code 411 Description of Protein Similarity 416 Qualitative and Quantitative Assessment of Protein Similarity 417 The Secondary Code and Its Application in Connection with Protein Similarity 423 Description of Protein Folding 423 Concluding Remarks 426 Acknowledgments 428 References 428 Index 439

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Book SynopsisThis volume incorporates 13 contributions from renowned experts from the relevant research fields that are related biodegradable and biobased polymers and their environmental and biomedical applications. Specifically, the book highlights: Developments in polyhydroxyalkanoates applications in agriculture, biodegradable packaging material and biomedical field like drug delivery systems, implants, tissue engineering and scaffolds The synthesis and elaboration of cellulose microfibrils from sisal fibres for high performance engineering applications in various sectors such as the automotive and aerospace industries, or for building and construction The different classes and chemical modifications of tannins Electro-activity and applications of Jatropha latex and seed The synthesis, properties and applications of poly(lactic acid) The synthesis, processing and properties of poly(butylene succinate), its copolymers, coTable of ContentsPreface xvii 1 Biomedical Applications for Thermoplastic Starch 1 Antonio José Felix de Carvalho and Eliane Trovatti 1.1 Starch as Source of Material in the Polymer Industry 1 1.2 Starch in Plastic Material and Thermoplastic Starch 2 1.3 Uses of Starch and TPS in Biomedical and Pharmaceutical Fields 5 1.3.1 Native Starch (Granule) as Pharmaceutical Excipient 6 1.3.2 Gelatinized and Thermoplastic Starch in Biomedical Application 6 1.3.3 Starch-based Scaffolds 10 1.3.4 Starch-based Biosorbable Materials - Degradation Inside Human Body 12 1.3.5 Cell Response to Starch and Its Degradation Products 15 1.4 Conclusion and Future Perspectives for Starch-based Polymers 16 Acknowledgment 16 References 16 2 Polyhydroxyalkanoates: The Application of Eco-Friendly Materials 25 G.V.N. Rathna, Bhagyashri S. Thorat Gadgil and Naresh Killi 2.1 Introduction 25 2.2 Natural Occurrence 26 2.3 Bio-Synthetic/ Semi-Synthetic Approach 29 2.4 Environmental Aspects 31 2.5 Applications 33 2.6 Biomedical Applications 33 2.6.1 Drug Delivery 34 2.6.2 Implants and Scaffolds 36 2.7 Biodegradable Packaging Material 38 2.8 Agriculture 44 2.9 Other Applications 45 2.10 Scope of PHAs 46 2.11 Conclusions 46 References 47 3 Cellulose Microfibrils from Natural Fiber Reinforced Biocomposites and its Applications 55 Atul P Johari, Smita Mohanty and Sanjay K Nayak 3.1 Introduction 55 3.1.1 Industrial Applications 57 3.2 Natural Fibers: Applications and Limitations 58 3.3 Plant-based Fibers 59 3.4 Chemical Composition, structure and Properties of Sisal Fiber 60 3.4.1 Cellulose Fibers 61 3.4.2 Hemicellulose 61 3.4.3 Lignin 62 3.4.4 Pectin 63 3.4.5 Bio-based and Biodegradable Polymers 63 3.5 Biocomposites 64 3.6 Classification of Biocomposites 65 3.6.1 Green Composites 65 3.6.2 Hybrid Composites 66 3.7 Biocomposites of CMF Reinforced of Poly (lactic acid) 67 3.7.1 Extraction of Cellulose Microfibrils from Sisal Fiber 67 3.7.2 CMF Extraction Process 69 3.7.3 Fabrication of PLA/CMF Biocomposite 72 3.8 Effect of CMF Reinforcement on the Mechanical Properties of PLA 72 3.9 FT-IR Analysis of Untreated Sisal Fiber (UTS), Mercerized Sisal Fiber (MSF) and Cellulose Microfibrils (CMF) 73 3.10 Crystalline Structure of UTS, MSF and CMF 75 3.11 Particle Size Determination: Transmission Electron Microscopy (TEM) 76 3.12 Thermal Properties 77 3.12.1 Differential Scanning Calorimetry of CMF Reinforced PLA biocomposites 77 3.12.2 Thermo Gravimetric Analysis of CMF Reinforced PLA Biocomposites 79 3.12.3 Dynamic Mechanical Analysis (DMA) of CMF Reinforced PLA Biocomposites 82 3.13 Scanning Electron Microscopy 85 3.13.1 Surface Morphology of Sisal Fiber (USF, MSF and CMF) 85 3.13.2 Surface Morphology of CMF Reinforced PLA References 91 4 Tannins: A Resource to Elaborate Aromatic and Biobased Polymers 97 Alice Arbenz and Luc Avérous 4.1 Introduction 97 4.2 Tannin Chemistry 98 4.2.1 Historical Outline 98 4.2.2 Classification and Chemical Structure of Vascular Plant Tannins 99 4.2.3 Hydrolysable Tannins 99 4.3 Complex Tannins 101 4.4 Condensed Tannins 101 4.5 Non-vascular Plant Tannins 103 4.5.1 Phlorotannins with Ether Bonds 104 4.5.2 Phlorotannins with Phenyl bonds 104 4.5.3 Phlorotannins with Ether and Phenyl bonds 105 4.5.4 Phlorotannins with Ibenzo-p-dioxin Links 106 4.6 Extraction of Tannins 106 4.7 Chemical Modification 108 4.7.1 General Background 108 4.7.2 Heterocycle Reactivity 108 4.8 Heterocyclic Ring Opening with Acid 110 4.9 Sulfonation 112 4.9.1 Reactivity of Nucleophilic Sites 113 4.9.2 Bromination 114 4.9.3 Reactions with Aldehydes 116 4.9.4 Reaction with the Hexamine 117 4.10 Mannich Reaction 119 4.11 Coupling Reaction 119 4.11.1 Michael Reaction 119 4.11.2 Oxa-Pictet-Spengler Reaction 120 4.11.3 Functionalization of the Hydroxyl Groups 121 4.11.4 Acylation 121 4.12 Etherification 124 4.12.1 Substitution by Ammonia 127 4.12.2 Reactions Between Tannin and Epoxy Groups 128 4.13 Alkoxylation 129 4.13.1 Reaction with Isocyanates 130 4.14 Toward Biobased Polymers and Materials 130 4.14.1 Adhesives 130 4.14.2 Phenol-formaldehyde Foam Type 132 4.15 Materials Based on Polyurethane 133 4.15.1 Polyurethanes Foams 133 4.15.2 Non-porous Polyurethane Materials 133 4.16 Materials Based on Polyesters 134 4.16.1 Materials Based on Epoxy Resins 134 4.17 Conclusion 135 Acknowledgments 136 References 136 5 Electroactivity and Applications of Jatropha Latex and Seed 149 S. S. Pradhan and A. Sarkar 5.1 Introduction 149 5.2 Plant Latex 150 5.3 Jatropha Latex 151 5.3.1 Chemistry 151 5.4 Jatropha Seed 151 5.5 Material Preparation 151 5.6 Microscopic Observations 153 5.6.1 X-ray Diffraction 153 5.6.2 Electronic or Vibrational Properties 154 5.7 Electroactivity in Jatropha Latex 157 5.7.1 Ionic Liquid Property 157 5.8 Electroactivity in Jatropha Latex 158 5.8.1 DC Volt-ampere Characteristics 162 5.8.2 Temperature Variation of AC Conductivity 164 5.9 Applications 165 5.10 Conclusion 167 Acknowledgements 168 References 168 6 Characteristics and Applications of PLA 171 Sandra Domenek and Violette Ducruet 6.1 Introduction 171 6.2 Production of PLA 172 6.2.1 Production of Lactic Acid 172 6.2.2 Synthesis of PLA 174 6.3 Physical PLA properties 179 6.4 Microstructure and Thermal properties 181 6.4.1 Amorphous Phase of PLA 181 6.4.2 Crystalline Structure of PLA 183 6.4.3 Crystallization Kinetics of PLA 185 6.4.4 Melting of PLA 187 6.5 Mechanical Properties of PLA 188 6.6 Barrier Properties of PLA 190 6.6.1 Gas Barrier Properties of PLA 190 6.6.2 Water Vapour Permeability of PLA 193 6.6.3 Permeability of Organic Vapours through PLA 194 6.7 Degradation Behaviour of PLA 195 6.7.1 Thermal Degradation 195 6.7.2 Hydrolysis 196 6.7.3 Biodegradation 198 6.8 Processing 200 6.9 Nanocomposites 202 6.10 Applications 204 6.10.1 Biomedical Applications of PLA 204 6.10.2 Packaging Applications Commodity of PLA 205 6.10.3 Textile Applications 208 6.10.4 Automotive Applications of PLA 209 6.10.5 Building Applications 210 6.10.6 Other Applications of PLA 210 6.11 Conclusion 211 References 211 7 PBS Makes Its Entrance into the Family of Biobased Plastics 225 Laura Sisti, Grazia Totaro and Paola Marchese 7.1 Introduction 225 7.2 PBS Market 227 7.3 PBS Production 229 7.3.1 Succinic Acid Production 230 7.3.2 1,4-Butanediol Production 233 7.3.3 Synthesis of PBS 234 7.4 Properties of PBS 237 7.5 Copolymers of PBS 240 7.5.1 Random Copolymers 240 7.5.2 Block Copolymers 247 7.5.3 Chain Branching 250 7.6 PBS Composites and Nanocomposites 253 7.6.1 Inorganic Fillers 253 7.6.2 Natural Fibers 258 7.7 Degradation and Recycling 262 7.7.1 Enzymatic Degradation 262 7.7.2 Non Enzymatic Degradation 266 7.7.3 Natural Weathering Degradation 266 7.7.4 Thermal Degradation 267 7.7.5 Recycling 267 7.8 Processing and Applications of PBS and its Copolymers 269 7.9 Conclusions 273 Abbreviations 273 References 274 8 Development of Biobased Polymers and Their Composites from Vegetable Oils 289 Patit P. Kundu and Rakesh Das 8.1 Introduction 289 8.2 Source and Functional Groups of Vegetable Oil 290 8.3 Direct Cross-Linking of Vegetable Oil for Polymer Synthesis 292 8.3.1 Cationic Polymerization 292 8.4 Free Radical Polymerization 295 8.5 Chemical Modification of Vegetable Oils for Polymer Synthesis 297 8.5.1 Synthesis of Polymers after Epoxidation of Vegetable Oils 297 8.6 Polymer Synthesis after Esterification of Vegetable Oils 299 8.7 Polyol and Polyurethanes from Vegetable Oils 302 8.8 Polymer Composites and Nanocomposites from Vegetable Oils 306 8.9 Conclusions 311 References 312 9 Polymers as Drug Delivery Systems 323 Magdy W. Sabaa 9.1 Introduction 323 9.2 Types of Modified Drug Delivery Systems 324 9.3 Concept of Drug Delivery Matrix 325 9.4 Polymeric Materials as Carriers for Drug Delivery Systems 326 9.4.1 Polysaccharides and Modified Polysaccharides as Matrices for Drug Delivery Systems 326 9.4.2 pH-sensitive as Drug Delivery Systems 331 9.4.3 Thermo-sensitive as Drug Delivery Systems 335 9.4.4 Light-sensitive as Drug Delivery Systems 338 9.5 Conclusions 340 References 341 10 Nanocellulose as a Millennium Material with Enhancing Adsorption Capacities 351 Norhene Mahfoudhi and Sami Boufi 10.1 Introduction 351 10.2 From Cellulose to Nanocellulose 353 10.3 General Remarks about Adsorption Phenomena 355 10.4 Nanobibrillated Cellulose as a Novel Adsorbent 359 10.5 NFC in Heavy Metal Adsorption 363 10.6 NFC as an Adsorbent for Organic Pollutants 372 10.7 NFC in Oil Adsorption 373 10.8 NFC in Adsorption of Dyes 376 10.9 Nanofibrillar Cellulose as a Flocculent for Waste Water 379 10.10 NFC in CO2 Adsorption 380 10.11 Conclusion 381 References 381 11 Towards Biobased Aromatic Polymers from Lignins 387 Stephanie Laurichesse and Luc Avérous 387 11.1 Introduction 388 11.2 Lignin Chemistry 389 11.2.1 Historical Outline 389 11.2.2 Chemical Structure 390 11.2.3 Physical Properties 391 11.3 Isolation of Lignin from Wood 393 11.3.1 The Biorefinery Concept 393 11.3.2 Extraction Processes and their Resulting Technical Lignins 394 11.4 Chemical Modification 398 11.4.1 General Background 398 11.4.2 Fragmentation of Lignin 399 11.4.3 Pyrolysis 401 11.4.4 Gasification 403 11.4.5 Oxidation 403 11.4.6 Liquefaction 404 11.4.7 Enzymatic Oxidation 406 11.4.8 Outlook 407 11.5 Synthesis of New Chemical Active Sites 407 11.5.1 Alkylation/Dealkylation 407 11.5.2 Hydroxalkylation 409 11.5.3 Amination 410 11.5.4 Nitration 411 11.6 Functionalization of Hydroxyl Groups 412 11.6.1 Esterification 412 11.6.2 Phenolation 415 11.6.3 Etherification and Ring Opening Polymerisations 416 11.6.4 Urethanisation 418 11.7 Toward Lignin Based Polymers and Materials 420 11.7.1 Lignin as a Viable Route for Polymers Syntheses 420 11.7.2 ATRP - A Useful Method to Develop Lignin-Based Functional Material 422 11.7.3 High Performance Material Made with Lignin: Carbon Fibers 423 11.7.4 Toward Commercialized Lignin-based Polymers 424 11.8 Conclusion 424 Acknowledgments 425 References 425 12 Biopolymers – Proteins (Polypeptides) and Nucleic Acids 439 S. Georgiev, Z. Angelova and T. Dekova 12.1 Structure of Protein Molecules 440 12.1.1 Peptide Bonds 441 12.1.2 Secondary Structure of Protein Molecule 441 12.1.3 Tertiary Structure of Proteins 442 12.1.4 Quaternary Structure of Proteins 443 12.2 Abnormal Haemoglobin 444 12.3 Methods for Proteome Analysis 446 12.4 Advantages of the Method 446 12.5 Study of Proteins with Post-Translational Modifications 447 12.6 Biodegradable Polymers 448 12.6.1 DNA The Molecule of Heredity 451 12.6.2 Experiments Designate DNA as the Genetic Material 452 12.6.3 Bacterial Transformation Implicates DNA as the Substance of Genes 452 12.6.4 Identification of RNA as the Genetic Material 454 12.6.5 The Structures of DNA and RNA 455 12.6.6 Left Handed DNA Helices 456 12.6.7 Some DNA Molecules are Circular instead of Linear 456 12.6.8 RNA as the Genetic Material (Structure) 457 12.6.9 Hammerhead Ribozymes HHRs 458 12.7 Regulation Gene Function Through RNA Interfering and MicroRNA Pathways 460 12.7.1 How dsRNA can Switch off Expression of a Gene? 461 12.7.2 MicroRNAs Also Control the Expression of Some Genes 463 12.8 DNA Vaccines 464 12.9 Conclusion 467 References 467 13 Tamarind Seed Polysaccharide-based Multiple-unit Systems for Sustained Drug Release 471 Amit Kumar Nayak 471 13.1 Introduction 471 13.2 Tamarind Seed Polysaccharide 473 13.2.1 Sources and Extraction 473 13.3 Composition 474 13.4 Properties 474 13.5 Use of Tamarind Seed Polysaccharide in Drug Delivery 475 13.6 Tamarind Seed Polysaccharide-based Microparticle/Beads for Sustained Drug Delivery 476 13.7 Extrusion-Spheronization Method 476 13.7.1 Tamarind Seed Polysaccharide Spheroids Containing Diclofenac Sodium 476 13.8 Ionotropic-Gelation Method 478 13.8.1 Tamarind Seed Polysaccharide-alginate Beads Containing Diclofenac Sodium 478 13.8.2 Tamarind Seed Polysaccharide-alginate Mucoadhesive Microspheres Containing Gliclazide 480 13.8.3 Tamarind Seed Polysaccharide-alginate Mucoadhesive Beads Containing Metformin HCl 481 13.7.4 Tamarind Seed Polysaccharide-pectinate Mucoadhesive Beads Containing Metformin HCl 481 13.8.5 Tamarind Seed Polysaccharide-gellan Mucoadhesive Beads Containing Metformin HCl 483 13.9 Covalent Crosslinking 485 13.9.1 Chitosan-Tamarind Seed Polysaccharide Interpenetrating Polymeric Network Microparticles Containing Aceclofenac 485 13.10 Combined Ionotropic-Gelation/Covalent Crosslinking 488 13.10.1 Interpenetrated Polymer Network Microbeads Containing Diltiazem-Indion 254® Complex made of Tamarind Seed Polysaccharide and Sodium Alginate 488 13.11 By Ionotropic Emulsion-gelation 489 13.11.1 Oil-entrapped Tamarind Seed Polysaccharide- Alginate Blend Floating Beads Containing Diclofenac Sodium 489 13.12 Conclusion 490 References 490 Index 493

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Book SynopsisPromoting a continued and much-needed renaissance in biopharmaceutical manufacturing, this book covers the different strategies and assembles top-tier technology experts to address the challenges of antibody purification. Updates existing topics and adds new ones that include purification of antibodies produced in novel production systems, novel separation technologies, novel antibody formats and alternative scaffolds, and strategies for ton-scale manufacturing Presents new and updated discussions of different purification technologies, focusing on how they can address the capacity crunch in antibody purification Emphasizes antibodies and innovative chromatography methods for processingTable of ContentsPreface xxiii List of Contributors xxvii 1 Downstream Processing of Monoclonal Antibodies: Current Practices and Future Opportunities 1Brian Kelley 1.1 Introduction 1 1.2 A Brief History of Current Good Manufacturing Process mAb and Intravenous Immunoglobulin Purification 2 1.3 Current Approaches in Purification Process Development: Impact of Platform Processes 4 1.4 Typical Unit Operations and Processing Alternatives 7 1.5 VLS Processes: Ton‐Scale Production and Beyond 10 1.6 Process Validation 12 1.7 Product Life Cycle Management 13 1.8 Future Opportunities 16 1.9 Conclusions 18 Acknowledgments 19 References 19 2 The Development of Antibody Purification Technologies 23John Curling 2.1 Introduction 23 2.2 Purification of Antibodies by Chromatography Before Protein A 25 2.3 Antibody Purification After 1975 28 2.4 Additional Technologies for Antibody Purification 31 2.5 Purification of mAbs Approved in North America and Europe 34 2.6 Current Antibody Process Technology Developments 40 Acknowledgments 45 References 46 3 Harvest and Recovery of Monoclonal Antibodies: Cell Removal and Clarification 55Abhinav A. Shukla and Eric Suda 3.1 Introduction 55 3.2 Centrifugation 59 3.3 Microfiltration 62 3.4 Depth Filtration 67 3.5 Flocculation 70 3.6 Absolute Filtration 71 3.7 Expanded Bed Adsorption Chromatography 73 3.8 Harvesting in Single‐Use Manufacturing 74 3.9 Comparison of Harvest and Clarification Unit Operations 74 References 76 4 Next‐Generation Clarification Technologies for the Downstream Processing of Antibodies 81Nripen Singh and Srinivas Chollangi 4.1 Introduction 81 4.2 Impurity Profiles in Cell Cultures 83 4.3 Precipitation 84 4.4 Affinity Precipitation 89 4.5 Flocculation 90 4.6 Toxicity of Flocculants and Precipitants and Their Residual Clearance 96 4.7 Depth Filtration 97 4.8 Considerations for the Implementation of New Clarification Technologies 102 4.9 Conclusions and Future Perspectives 103 Acknowledgments 104 References 104 5 Protein A‐Based Affinity Chromatography 113Suresh Vunnum, Ganesh Vedantham and Brian Hubbard 5.1 Introduction 113 5.2 Properties of Protein A and Commercially Available Protein A Resins 114 5.3 Protein A Chromatography Step Development 118 5.4 Additional Considerations During Development and Scale‐Up 123 5.5 Virus Removal/Inactivation 127 5.6 Validation and Robustness 128 5.7 Conclusions 129 Acknowledgment 130 References 130 6 Purification of Human Monoclonal Antibodies: Non‐Protein A Strategies 135Alahari Arunakumari and Jue Wang 6.1 Introduction 135 6.2 Integrated Process Design for Human Monoclonal Antibody Production 136 6.3 Purification Process Designs for HuMabs 136 6.4 Conclusions 149 Acknowledgments 151 References 152 7 Hydrophobic Interaction Chromatography for the Purification of Antibodies 155Judith Vajda and Egbert Muller 7.1 Introduction 155 7.2 HIC With mAbs 156 7.3 HIC with Membrane Adsorbers 173 7.4 Future Perspectives 174 References 175 8 Purification of Monoclonal Antibodies by Mixed‐Mode Chromatography 181Pete Gagnon 8.1 Introduction 181 8.2 A Brief History 182 8.3 Prerequisites for Industrial Implementation 183 8.4 Mechanisms, Screening, and Method Development 185 8.5 Capture Applications 192 8.6 Polishing Applications 193 8.7 Sequential Capture/Polishing Applications 193 8.8 Future Prospects 193 Acknowledgments 194 References 194 9 Advances in Technology and Process Development for Industrial‐Scale Monoclonal Antibody Purification 199Nuno Fontes and Robert Van Reis 9.1 Introduction 199 9.2 Affinity Purification Platform 200 9.3 Advances in the Purification of mAbs by CEX Chromatography 201 9.4 High‐Performance Tangential Flow Filtration 209 9.5 A New Nonaffinity Platform 211 References 213 10 Alternatives to Packed‐Bed Chromatography for Antibody Extraction and Purification 215Jorg Thommes, Richard M. Twyman and Uwe Gottschalk 10.1 Introduction 215 10.2 Increasing the Selectivity of Harvest Procedures: Flocculation and Filter Aids 216 10.3 Solutions for Antibody Extraction, Concentration, and Purification 218 10.4 Antibody Purification and Formulation Without Chromatography 220 10.5 Membrane Adsorbers 223 10.6 Conclusions 225 References 226 11 Process‐Scale Precipitation of Impurities in Mammalian Cell Culture Broth 233Judy Glynn 11.1 Introduction 233 11.2 Precipitation of DNA and Protein—Other Applications 235 11.3 A Comprehensive Evaluation of Precipitants for the Removal of Impurities 236 11.4 Industrial‐Scale Precipitation 241 11.5 Cost of Goods Comparison 243 11.6 Summary 244 Acknowledgments 244 References 244 12 Charged Ultrafiltration and Microfiltration Membranes for Antibody Purification 247Mark R. Etzel and Abhiram Arunkumar 12.1 Introduction 247 12.2 Charged UF Membranes 248 12.3 Concentration Polarization and Permeate Flux 248 12.4 Stagnant Film Model 249 12.5 Sieving Coefficient 250 12.6 Mass Transfer Coefficient 251 12.7 Mass Balance Models 251 12.8 Scale‐Up Strategies and the Constant Wall Concentration (Cw) Approach 253 12.9 Membrane Cascades 255 12.10 Protein Fractionation Using Charged UF Membranes 256 12.11 Case Study 257 12.12 Charged MF Membranes 259 12.13 Virus Clearance 260 12.14 Salt Tolerance 261 12.15 Conclusions 264 Acknowledgments 264 References 264 13 Disposable Prepacked‐Bed Chromatography for Downstream Purification: Form, Fit, Function, and Industry Adoption 269Stephen K. Tingley 13.1 Introduction 269 13.2 Development‐Scale Prepacked Column Applications 271 13.3 Process‐Scale Prepacked Column Applications 275 13.4 Basic Technical Datasets 278 13.5 Independent Industry Assessments of “Fit for Purpose” 285 13.6 Case Study 1: Cation‐Exchange Polishing Chromatography 285 13.7 Case Study 2: Prepacked Columns for Pilot‐/Large‐Scale Bioprocessing 287 13.8 Prepacked Columns—Fit 292 13.9 The Economics of Prepacked Column Technologies 295 13.10 The Implementation of Disposable Prepacked Columns 297 13.11 Conclusions 300 References 301 14 Integrated Polishing Steps for Monoclonal Antibody Purification 303Sanchayita Ghose, Mi Jin, Jia Liu, John Hickey and Steven Lee 14.1 Introduction 303 14.2 Polishing Steps for Antibody Purification 304 14.3 Integration of Polishing Steps 316 14.4 Conclusions 320 Acknowledgment 320 References 320 15 Orthogonal Virus Clearance Applications in Monoclonal Antibody Production 325Joe X. Zhou 15.1 Introduction 325 15.2 Model Viruses and Virus Assays 326 15.3 Virus Clearance Strategies at Different Development Stages 328 15.4 Orthogonal Virus Clearance During mAb Production 328 15.5 Conclusions and Future Perspectives 338 Acknowledgments 339 References 339 16 Development of a Platform Process for the Purification of Therapeutic Monoclonal Antibodies 343Yuling Li, Min Zhu, Haibin Luo and Justin R. Weaver 16.1 Introduction 343 16.2 Chromatography Steps in the Platform Process 345 16.3 Virus Inactivation 352 16.4 UF/DF Platform Considerations 352 16.5 Platform Development: Virus Filtration and Bulk Fill 354 16.6 Addressing Future Challenges in Downstream Processing 356 16.7 Representative Platform Processes 356 16.8 Developing a Virus Clearance Database Using a Platform Process 359 16.9 Summary 361 References 361 17 The Evolution of Platform Technologies for the Downstream Processing of Antibodies 365Lee Allen 17.1 Introduction 365 17.2 The Definition of a Platform Purification Process 366 17.3 The Dominant Process Design 367 17.4 The Evolution of Unit Operations 372 17.5 Adapting the Platform Process for Product‐Specific Issues 382 17.6 Future Perspectives—Future Evolutionary Pathways 382 17.7 Concluding Remarks 383 Acknowledgments 384 References 384 18 Countercurrent Chromatography for the Purification of Monoclonal Antibodies, Bispecific Antibodies, and Antibody–Drug Conjugates 391Thomas Muller‐Spath and Massimo Morbidelli 18.1 Introduction 391 18.2 Chromatography to Reduce Product Heterogeneity 392 18.3 Definition of Performance Parameters 394 18.4 Gradient Chromatography for Biomolecules 394 18.5 Continuous and Countercurrent Chromatography 395 18.6 Multicolumn Countercurrent Solvent Gradient Purification 397 18.7 Scalability of Multicolumn Countercurrent Chromatography 403 18.8 Online Process Monitoring for Multicolumn Countercurrent Chromatography 404 18.9 Outlook 405 References 405 19 The Evolution of Continuous Chromatography: From Bulk Chemicals to Biopharma 409Marc Bisschops 19.1 Introduction 409 19.2 Continuous Chromatography in Traditional Process Industries 410 19.3 Continuous Chromatography in the Biopharmaceutical Industry 413 19.4 Advantages of Continuous Chromatography 420 19.5 Implementation Aspects of Continuous Chromatography 422 19.6 Regulatory Aspects 424 19.7 Conclusions 426 References 427 20 Accelerated Seamless Antibody Purification: Simplicity is Key 431Benoit Mothes 20.1 Introduction 431 20.2 Accelerated Seamless Antibody Purification 432 20.3 Advantages of the ASAP Process 437 20.4 Scaling Up the ASAP Process 438 20.5 New Perspectives 440 20.6 Conclusion 442 Acknowledgments 442 Suggested Reading 443 21 Process Economic Drivers in Industrial Monoclonal Antibody Manufacture 445Suzanne S. Farid 21.1 Introduction 445 21.2 Challenges When Striving for the Cost‐Effective Manufacture of mAbs 446 21.3 Cost Definitions and Benchmark Values 448 21.4 Economies of Scale 450 21.5 Overall Process Economic Drivers 453 21.6 DSP Drivers At High Titers 457 21.7 Process Economic Trade‐Offs for Downstream Process Bottlenecks 459 21.8 Summary and Outlook 461 References 462 22 Design and Optimization of Manufacturing 467Andrew Sinclair 22.1 Introduction 467 22.2 Process Design and Optimization 468 22.3 Modeling Approaches 470 22.4 Process Modeling in Practice 481 22.5 Impact of the Process on the Facility 491 Acknowledgments 492 References 492 23 Smart Design for an Efficient Facility With a Validated Disposable System 495Joe X. Zhou, Jason Li, Michael Cui and Haojun Chen 23.1 Design and Optimization of a Manufacturing Facility 495 23.2 Validation of a Disposable System 507 23.3 Conclusion 512 Acknowledgments 512 References 512 24 High‐Throughput Screening and Modeling Technologies for Process Development in Antibody Purification 515Tobias Hahn, Thiemo Huuk and Jurgen Hubbuch 24.1 Introduction 515 24.2 Adsorption Isotherms 516 24.3 Batch Chromatography 519 24.4 Column Chromatography 524 References 532 25 Downstream Processing of Monoclonal Antibody Fragments 537Mariangela Spitali 25.1 Introduction 537 25.2 Production of Antibody Fragments for Therapeutic Use 538 25.3 Downstream Processing 539 25.4 Improving the Pharmacological Characteristics of Antibody Fragments 552 25.5 Conclusions 553 Acknowledgments 555 References 555 26 Downstream Processing of Fc Fusion Proteins, Bispecific Antibodies, and Antibody–Drug Conjugates 559Abhinav A. Shukla and Carnley L. Norman 26.1 Introduction 559 26.2 Biochemical Properties 562 26.3 Purification From Mammalian Expression Systems 576 26.4 Purification From Microbial Production Systems 585 26.5 Future Innovations 587 Acknowledgment 589 References 589 27 Manufacturing Concepts for Antibody–Drug Conjugates 595Thomas Rohrer 27.1 Introduction 595 27.2 Targeting Components 596 27.3 Cytotoxic Drugs 600 27.4 Chemically Labile Linkers 602 27.5 General Process Overview 602 27.6 Facility Design and Supporting Technology 604 27.7 Single‐Use Equipment 607 27.8 Manufacturing ADCs 608 27.9 Analytical Support for ADC Manufacturing 609 27.10 Raw Materials Supply Chain 611 27.11 Conclusion 611 Acknowledgments 613 References 613 28 Purification of IgM and IgA 615Charlotte Cabanne and Xavier Santarelli 28.1 Introduction 615 28.2 Purification of IgM 616 28.3 Purification of IgA 621 28.4 Conclusion 623 Acknowledgments 623 References 623 29 Purification of Monoclonal Antibodies From Plants 631Zivko L. Nikolov, Jeffrey T. Regan, Lynn F. Dickey and Susan L. Woodard 29.1 Introduction 631 29.2 Antibody Production in Plants 632 29.3 Downstream Processing of Antibodies Produced in Plants 636 29.4 Purification of Plant‐Derived Antibodies Using Protein A Resins 641 29.5 Purification of Plant‐Derived Antibodies Using Non‐Protein A Media 642 29.6 Polishing Steps 643 29.7 Conclusions 645 Acknowledgment 645 References 645 30 Very‐Large‐Scale Production of Monoclonal Antibodies in Plants 655Johannes F. Buyel, Richard M. Twyman and Rainer Fischer 30.1 Introduction 655 30.2 Process Schemes for mAb Production in Plants 656 30.3 Scalable Process Models 661 30.4 Process Adaptation for VLS Requirements 663 30.5 Translation into VLS Applications 666 References 667 31 Trends in Formulation and Drug Delivery for Antibodies 673Hanns‐Christian Mahler and Roman Mathas 31.1 Introduction 673 31.2 Degradation Pathways 674 31.3 Physical Instability 674 31.4 Chemical Instability 676 31.5 How to Achieve Product Stability 678 31.6 Developability: Molecule Selection and Elimination of Degradation Hotspots 679 31.7 Stabilizing an Antibody in a Liquid Formulation 679 31.8 Stabilizing an Antibody by Drying 681 31.9 Choice of Adequate Primary Packaging 682 31.10 Minimizing Stress During Drug Product Processing 683 31.11 Implementation of a Formulation Strategy 685 31.12 Hot Topics 685 31.13 Summary 689 References 690 32 Antibody Purification: Drivers of Change 699Narahari Pujar, Duncan Low and Rhona O’Leary 32.1 Introduction 699 32.2 The Changing Regulatory Environment—Pharmaceutical Manufacturing for the 21st Century 701 32.3 Technology Drivers—Advances and Innovations 707 32.4 Economic Drivers 708 32.5 Conclusions 711 Acknowledgment 712 References 713 Index 717

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Book Synopsis30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods.Table of ContentsList of Contributors xv Preface xvii About the Companion Website xix Part 1 Chemical Databases 1 1 Data Curation 3 Gilles Marcou and Alexandre Varnek Theoretical Background 3 Software 5 Step‐by‐Step Instructions 7 Conclusion 34 References 36 2 Relational Chemical Databases: Creation, Management, and Usage 37 Gilles Marcou and Alexandre Varnek Theoretical Background 37 Step‐by‐Step Instructions 41 Conclusion 65 References 65 3 Handling of Markush Structures 67 Timur Madzhidov, Ramil Nugmanov, and Alexandre Varnek Theoretical Background 67 Step‐by‐Step Instructions 68 Conclusion 73 References 73 4 Processing of SMILES, InChI, and Hashed Fingerprints 75 João Montargil Aires de Sousa Theoretical Background 75 Algorithms 76 Step‐by‐Step Instructions 78 Conclusion 80 References 81 Part 2 Library Design 83 5 Design of Diverse and Focused Compound Libraries 85 Antonio de la Vega de Leon, Eugen Lounkine, Martin Vogt, and Jürgen Bajorath Introduction 85 Data Acquisition 86 Implementation 86 Compound Library Creation 87 Compound Library Analysis 90 Normalization of Descriptor Values 91 Visualizing Descriptor Distributions 92 Decorrelation and Dimension Reduction 94 Partitioning and Diverse Subset Calculation 95 Partitioning 95 Diverse Subset Selection 97 Combinatorial Libraries 98 Combinatorial Enumeration of Compounds 98 Retrosynthetic Approaches to Library Design 99 References 101 Part 3 Data Analysis and Visualization 103 6 Hierarchical Clustering in R 105 Martin Vogt and Jürgen Bajorath Theoretical Background 105 Algorithms 106 Instructions 107 Hierarchical Clustering Using Fingerprints 108 Hierarchical Clustering Using Descriptors 111 Visualization of the Data Sets 113 Alternative Clustering Methods 116 Conclusion 117 References 118 7 Data Visualization and Analysis Using Kohonen Self‐Organizing Maps 119 João Montargil Aires de Sousa Theoretical Background 119 Algorithms 120 Instructions 121 Conclusion 126 References 126 Part 4 Obtaining and Validation QSAR/QSPR Models 127 8 Descriptors Generation Using the CDK Toolkit and Web Services 129 João Montargil Aires de Sousa Theoretical Background 129 Algorithms 130 Step‐by‐Step Instructions 131 Conclusion 133 References 134 9 QSPR Models on Fragment Descriptors 135 Vitaly Solov’ev and Alexandre Varnek Abbreviations 135 Data 136 ISIDA_QSPR Input 137 Data Split Into Training and Test Sets 139 Substructure Molecular Fragment (SMF) Descriptors 139 Regression Equations 142 Forward and Backward Stepwise Variable Selection 142 Parameters of Internal Model Validation 143 Applicability Domain (AD) of the Model 143 Storage and Retrieval Modeling Results 144 Analysis of Modeling Results 144 Root‐Mean Squared Error (RMSE) Estimation 148 Setting the Parameters 151 Analysis of n‐Fold Cross‐Validation Results 151 Loading Structure‐Data File 153 Descriptors and Fitting Equation 154 Variables Selection 155 Consensus Model 155 Model Applicability Domain 155 n‐Fold External Cross‐Validation 155 Saving and Loading of the Consensus Modeling Results 155 Statistical Parameters of the Consensus Model 156 Consensus Model Performance as a Function of Individual Models Acceptance Threshold 157 Building Consensus Model on the Entire Data Set 158 Loading Input Data 159 Loading Selected Models and Choosing their Applicability Domain 160 Reporting Predicted Values 160 Analysis of the Fragments Contributions 161 References 161 10 Cross‐Validation and the Variable Selection Bias 163 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 163 Step‐by‐Step Instructions 165 Conclusion 172 References 173 11 Classification Models 175 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 176 Algorithms 178 Step‐by‐Step Instructions 180 Conclusion 191 References 192 12 Regression Models 193 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 194 Step‐by‐Step Instructions 197 Conclusion 207 References 208 13 Benchmarking Machine‐Learning Methods 209 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 209 Step‐by‐Step Instructions 210 Conclusion 222 References 222 14 Compound Classification Using the scikit‐learn Library 223 Jenny Balfer, Jürgen Bajorath, and Martin Vogt Theoretical Background 224 Algorithms 225 Step‐by‐Step Instructions 230 Naïve Bayes 230 Decision Tree 231 Support Vector Machine 234 Notes on Provided Code 237 Conclusion 238 References 239 Part 5 Ensemble Modeling 241 15 Bagging and Boosting of Classification Models 243 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 243 Algorithm 244 Step by Step Instructions 245 Conclusion 247 References 247 16 Bagging and Boosting of Regression Models 249 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 249 Algorithm 249 Step‐by‐Step Instructions 250 Conclusion 255 References 255 17 Instability of Interpretable Rules 257 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 257 Algorithm 258 Step‐by‐Step Instructions 258 Conclusion 261 References 261 18 Random Subspaces and Random Forest 263 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 264 Algorithm 264 Step‐by‐Step Instructions 265 Conclusion 269 References 269 19 Stacking 271 Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek Theoretical Background 271 Algorithm 272 Step‐by‐Step Instructions 273 Conclusion 277 References 278 Part 6 3D Pharmacophore Modeling 279 20 3D Pharmacophore Modeling Techniques in Computer‐Aided Molecular Design Using LigandScout 281 Thomas Seidel, Sharon D. Bryant, Gökhan Ibis, Giulio Poli, and Thierry Langer Introduction 281 Theory: 3D Pharmacophores 283 Representation of Pharmacophore Models 283 Hydrogen‐Bonding Interactions 285 Hydrophobic Interactions 285 Aromatic and Cation‐π Interactions 286 Ionic Interactions 286 Metal Complexation 286 Ligand Shape Constraints 287 Pharmacophore Modeling 288 Manual Pharmacophore Construction 288 Structure‐Based Pharmacophore Models 289 Ligand‐Based Pharmacophore Models 289 3D Pharmacophore‐Based Virtual Screening 291 3D Pharmacophore Creation 291 Annotated Database Creation 291 Virtual Screening‐Database Searching 292 Hit‐List Analysis 292 Tutorial: Creating 3D‐Pharmacophore Models Using LigandScout 294 Creating Structure‐Based Pharmacophores From a Ligand‐Protein Complex 294 Description: Create a Structure‐Based Pharmacophore Model 296 Create a Shared Feature Pharmacophore Model From Multiple Ligand‐Protein Complexes 296 Description: Create a Shared Feature Pharmacophore and Align it to Ligands 297 Create Ligand‐Based Pharmacophore Models 298 Description: Ligand‐Based Pharmacophore Model Creation 300 Tutorial: Pharmacophore‐Based Virtual Screening Using LigandScout 301 Virtual Screening, Model Editing, and Viewing Hits in the Target Active Site 301 Description: Virtual Screening and Pharmacophore Model Editing 302 Analyzing Screening Results with Respect to the Binding Site 303 Description: Analyzing Hits in the Active Site Using LigandScout 305 Parallel Virtual Screening of Multiple Databases Using LigandScout 305 Virtual Screening in the Screening Perspective of LigandScout 306 Description: Virtual Screening Using LigandScout 306 Conclusions 307 Acknowledgments 307 References 307 Part 7 The Protein 3D‐Structures in Virtual Screening 311 21 The Protein 3D‐Structures in Virtual Screening 313 Inna Slynko and Esther Kellenberger Introduction 313 Description of the Example Case 314 Thrombin and Blood Coagulation 314 Active Thrombin and Inactive Prothrombin 314 Thrombin as a Drug Target 314 Thrombin Three‐Dimensional Structure: The 1OYT PDB File 315 Modeling Suite 315 Overall Description of the Input Data Available on the Editor Website 315 Exercise 1: Protein Analysis and Preparation 316 Step 1: Identification of Molecules Described in the 1OYT PDB File 316 Step 2: Protein Quality Analysis of the Thrombin/Inhibitor PDB Complex Using MOE Geometry Utility 320 Step 3: Preparation of the Protein for Drug Design Applications 321 Step 4: Description of the Protein‐Ligand Binding Mode 325 Step 5: Detection of Protein Cavities 328 Exercise 2: Retrospective Virtual Screening Using the Pharmacophore Approach 330 Step 1: Description of the Test Library 332 Step 2.1: Pharmacophore Design, Overview 333 Step 2.2: Pharmacophore Design, Flexible Alignment of Three Thrombin Inhibitors 334 Step 2.3: Pharmacophore Design, Query Generation 335 Step 3: Pharmacophore Search 337 Exercise 3: Retrospective Virtual Screening Using the Docking Approach 341 Step 1: Description of the Test Library 341 Step 2: Preparation of the Input 341 Step 3: Re‐Docking of the Crystallographic Ligand 341 Step 4: Virtual Screening of a Database 345 General Conclusion 350 References 351 Part 8 Protein‐Ligand Docking 353 22 Protein‐Ligand Docking 355 Inna Slynko, Didier Rognan, and Esther Kellenberger Introduction 355 Description of the Example Case 356 Methods 356 Ligand Preparation 359 Protein Preparation 359 Docking Parameters 360 Description of Input Data Available on the Editor Website 360 Exercises 362 A Quick Start with LeadIT 362 Re‐Docking of Tacrine into AChE 362 Preparation of AChE From 1ACJ PDB File 362 Docking of Neutral Tacrine, then of Positively Charged Tacrine 363 Docking of Positively Charged Tacrine in AChE in Presence of Water 365 Cross‐Docking of Tacrine‐Pyridone and Donepezil Into AChE 366 Preparation of AChE From 1ACJ PDB File 366 Cross‐Docking of Tacrine‐Pyridone Inhibitor and Donepezil in AChE in Presence of Water 367 Re‐Docking of Donepezil in AChE in Presence of Water 370 General Conclusions 372 Annex: Screen Captures of LeadIT Graphical Interface 372 References 375 Part 9 Pharmacophorical Profiling Using Shape Analysis 377 23 Pharmacophorical Profiling Using Shape Analysis 379 Jérémy Desaphy, Guillaume Bret, Inna Slynko, Didier Rognan, and Esther Kellenberger Introduction 379 Description of the Example Case 380 Aim and Context 380 Description of the Searched Data Set 381 Description of the Query 381 Methods 381 Rocs 381 VolSite and Shaper 384 Other Programs for Shape Comparison 384 Description of Input Data Available on the Editor Website 385 Exercises 387 Preamble: Practical Considerations 387 Ligand Shape Analysis 387 What are ROCS Output Files? 387 Binding Site Comparison 388 Conclusions 390 References 391 Part 10 Algorithmic Chemoinformatics 393 24 Algorithmic Chemoinformatics 395 Martin Vogt, Antonio de la Vega de Leon, and Jürgen Bajorath Introduction 395 Similarity Searching Using Data Fusion Techniques 396 Introduction to Virtual Screening 396 The Three Pillars of Virtual Screening 397 Molecular Representation 397 Similarity Function 397 Search Strategy (Data Fusion) 397 Fingerprints 397 Count Fingerprints 397 Fingerprint Representations 399 Bit Strings 399 Feature Lists 399 Generation of Fingerprints 399 Similarity Metrics 402 Search Strategy 404 Completed Virtual Screening Program 405 Benchmarking VS Performance 406 Scoring the Scorers 407 How to Score 407 Multiple Runs and Reproducibility 408 Adjusting the VS Program for Benchmarking 408 Analyzing Benchmark Results 410 Conclusion 414 Introduction to Chemoinformatics Toolkits 415 Theoretical Background 415 A Note on Graph Theory 416 Basic Usage: Creating and Manipulating Molecules in RDKit 417 Creation of Molecule Objects 417 Molecule Methods 418 Atom Methods 418 Bond Methods 419 An Example: Hill Notation for Molecules 419 Canonical SMILES: The Canon Algorithm 420 Theoretical Background 420 Recap of SMILES Notation 420 Canonical SMILES 421 Building a SMILES String 422 Canonicalization of SMILES 425 The Initial Invariant 427 The Iteration Step 428 Summary 431 Substructure Searching: The Ullmann Algorithm 432 Theoretical Background 432 Backtracking 433 A Note on Atom Order 436 The Ullmann Algorithm 436 Sample Runs 440 Summary 441 Atom Environment Fingerprints 441 Theoretical Background 441 Implementation 443 The Hashing Function 443 The Initial Atom Invariant 444 The Algorithm 444 Summary 447 References 447 Index 449

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Book SynopsisThis book is a short introduction to the engineering principles of harnessing the vast potential of microorganisms, and animal and plant cells in making biochemical products. It was written for scientists who have no background in engineering, and for engineers with minimal background in biology. The overall subject dealt with is process.Table of ContentsPreface xvii About the CompanionWebsite xix 1 An Overview of Bioprocess Technology and Biochemical Engineering 1 1.1 A Brief History of Biotechnology and Biochemical Engineering 1 1.1.1 Classical Biotechnology 1 1.1.2 Recombinant DNA 4 1.1.3 A Typical Bioprocess 6 1.1.4 Biochemical Engineering and Bioprocess Technology 8 1.2 Industrial Organisms 10 1.2.1 Prokaryotes 12 1.2.1.1 Eubacteria and Archaea 12 1.2.2 Eukaryotic Microorganisms 12 1.2.2.1 Fungi 13 1.2.2.2 Algae 13 1.2.3 Multicellular Organisms andTheir Cells 13 1.2.3.1 Insect Cells 13 1.2.3.2 Plant Cells, Tissues, and Organs 13 1.2.3.3 Animal Cells, Tissues, and Organs 14 1.2.4 Transgenic Plants and Animals 14 1.3 Biotechnological Products 15 1.3.1 Metabolic Process 15 1.3.2 Metabolites 18 1.3.3 Cells, Tissues, and Their Components 19 1.3.3.1 Viruses 20 1.3.4 Secreted Enzymes and Other Biopolymers 20 1.3.5 Recombinant DNA Products 20 1.3.5.1 Heterologous rDNA Proteins 20 1.3.6 Metabolic Engineering and Synthetic Pathways 22 1.4 Technology Life Cycle, and Genomics- and Stem Cell-Based New Biotechnology 23 1.4.1 The Story of Penicillin and the Life Cycle of Technology 23 1.4.2 Genomics, Stem Cells, and Transformative Technologies 25 Further Reading 26 Problems 26 2 An Introduction to Industrial Microbiology and Cell Biotechnology 29 2.1 Universal Features of Cells 29 2.2 Cell Membranes, Barriers, and Transporters 30 2.3 Energy Sources for Cells 31 2.3.1 Classification of Microorganisms According toTheir Energy Source 32 2.4 Material and Informational Foundation of Living Systems 34 2.4.1 All Cells Use the Same Molecular Building Blocks 34 2.4.2 Genes 34 2.4.3 Genetic Information Processing 36 2.5 Cells of Industrial Importance 36 2.5.1 Prokaryotes 38 2.5.2 Eubacteria 38 2.5.2.1 CellWall and Cell Membrane 38 2.5.2.2 Membrane and Energy Transformation 40 2.5.2.3 Differentiation 41 2.5.3 Archaea 42 2.5.4 Eukaryotes 43 2.5.4.1 The Nucleus 44 2.5.4.2 Mitochondrion 45 2.5.4.3 Endoplasmic Reticulum and Golgi Apparatus 46 2.5.4.4 Other Organelles 47 2.5.4.5 Cytosol 48 2.6 Cells Derived from Multicellular Organisms 49 2.7 Concluding Remarks 50 Further Reading 50 Problems 50 3 Stoichiometry of Biochemical Reactions and Cell Growth 53 3.1 Stoichiometry of Biochemical Reactions 53 3.1.1 Metabolic Flux at Steady State 58 3.1.1.1 NAD/NADH Balance in Glycolysis 59 3.1.1.2 OxidativeMetabolism and NADH 60 3.1.2 Maximum Conversion of a Metabolic Product 63 3.2 Stoichiometry for Cell Growth 66 3.2.1 Cell Composition and Material Flow to Make Cell Mass 66 3.2.1.1 Composition and Chemical Formula of Cells 66 3.2.1.2 Material Flow for Biomass Formation 69 3.2.2 Stoichiometric Equation for Cell Growth 70 3.2.2.1 Yield Coefficient 71 3.3 Hypothetical Partition of a Substrate for Biomass and Product Formation 73 3.4 Metabolic Flux Analysis 74 3.4.1 Analysis of a Chemical Reaction System 74 3.4.1.1 Setting Up Material Balance Equations 74 3.4.1.2 Quasi–Steady State 76 3.4.1.3 Stoichiometric Matrix, Flux Vectors, and Solution 76 3.4.2 Analysis of Fluxes in a Bioreaction Network 77 3.4.3 Metabolic Flux Analysis on a Cellular System 81 3.4.3.1 Selecting Reactions for Analysis 81 3.4.3.2 Compartmentalization 83 3.4.3.3 Biomass 83 3.4.3.4 Limitations on Accounting of Materials 84 3.4.3.5 Solution and Analysis 84 3.5 Concluding Remarks 85 Further Reading 85 Nomenclature 86 Problems 86 4 Kinetics of Biochemical Reactions 95 4.1 Enzymes and Biochemical Reactions 95 4.2 Mechanics of Enzyme Reactions 96 4.3 Michaelis–Menten Kinetics 98 4.4 Determining the Value of Kinetic Parameters 101 4.5 Other Kinetic Expressions 104 4.6 Inhibition of Enzymatic Reactions 106 4.7 Biochemical Pathways 108 4.7.1 Kinetic Representation of a Reaction Pathway 108 4.7.2 Linearity of Fluxes in Biochemical Pathways 110 4.8 Reaction Network 114 4.9 Regulation of Reaction Rates 114 4.9.1 Flux Modulation by Km 114 4.9.2 Allosteric Regulation of Enzyme Activities 115 4.9.3 Regulation at Transcriptional and Posttranslational Levels 117 4.9.4 Modulation of Resource Distribution through Reversible Reactions 118 4.10 Transport across Membrane and Transporters 120 4.10.1 Transport across the Cell Membrane 120 4.10.2 Transport of Electrolytes 121 4.10.3 Transport of Charged Molecules across Membrane 122 4.10.4 Types of Transporters 123 4.10.5 Kinetics of a Facilitated Transporter 124 4.11 Kinetics of Binding Reactions 126 4.11.1 Binding Reactions in Biological Systems 126 4.11.2 Dissociation Constant 127 4.11.3 Saturation Kinetics 128 4.11.4 Operator Binding and Transcriptional Regulation 129 4.11.5 Kinetics of Transcription and Translation 131 4.12 Concluding Remarks 135 Further Reading 136 Nomenclature 136 Problems 138 5 Kinetics of Cell Growth Processes 145 5.1 Cell Growth and Growth Kinetics 145 5.2 Population Distribution 148 5.3 Description of Growth Rate 149 5.4 Growth Stage in a Culture 150 5.5 Quantitative Description of Growth Kinetics 151 5.5.1 Kinetic Description of Substrate Utilization 153 5.5.2 Using the Monod Model to Describe Growth in Culture 155 5.6 Optimal Growth 156 5.7 Product Formation 158 5.8 Anchorage-Dependent Vertebrate Cell Growth 159 5.9 Other Types of Growth Kinetics 161 5.10 Kinetic Characterization of Biochemical Processes 162 5.11 Applications of a Growth Model 163 5.12 The Physiological State of Cells 164 5.12.1 MultiscaleModel Linking Biotic and Abiotic Phases 166 5.13 Kinetics of Cell Death 168 5.14 Cell Death and the Sterilization of Medium 169 5.15 Concluding Remarks 171 Further Reading 172 Nomenclature 172 Problems 173 6 Kinetics of Continuous Culture 183 6.1 Introduction 183 6.2 Kinetic Description of a Continuous Culture 185 6.2.1 Balance Equations for Continuous Culture 185 6.2.2 Steady-State Behavior of a Continuous Culture 187 6.2.2.1 Monod Kinetics 187 6.2.2.2 Steady-State Concentration Profiles 187 6.2.2.3 Washout 189 6.2.3 Productivity in Continuous Culture 190 6.3 Continuous Culture with Cell Recycling 193 6.3.1 Increased Productivity with Cell Recycling 193 6.3.2 Applications of Continuous Culture with Cell Recycling 196 6.3.2.1 Low Substrate Levels in the Feed 196 6.3.2.2 Low Residual Substrate Concentration 197 6.3.2.3 Labile Product 197 6.3.2.4 Selective Enrichment of Cell Subpopulation 197 6.3.2.5 High-Intensity Mammalian Cell Culture 197 6.4 Specialty Continuous Cultures 199 6.4.1 Multiple-Stage Continuous Culture 199 6.4.2 Immobilized Cell Culture System 200 6.4.3 Continuous Culture with Mixed Populations 201 6.5 Transient Response of a Continuous Culture 202 6.5.1 Pulse Increase at the Substrate Level 203 6.5.2 Step Change in Feed Concentration 204 6.6 Concluding Remarks 205 Further Reading 205 Nomenclature 205 Problems 206 7 Bioreactor Kinetics 217 7.1 Bioreactors 217 7.2 Basic Types of Bioreactors 218 7.2.1 Flow Characteristics in Idealized Stirred-Tank (Well-Mixed) and Tubular (Plug Flow) Reactors 219 7.2.2 Reaction in an Idealized CSTR 220 7.2.3 Reaction in an Idealized PFR 222 7.2.4 Heterogeneous and Multiphasic Bioreactors – Segregation of Holding Time 225 7.3 Comparison of CSTR and PFR 225 7.3.1 CSTR versus PFR in Conversion Yield and Reaction Rate 225 7.3.2 CSTR versus PFR in Terms of Nutrient Depletion and Scale-Up 226 7.3.3 CSTR versus PFR – A Perspective from Residence Time Distribution 227 7.4 Operating Mode of Bioreactors 229 7.4.1 Batch Cultures 229 7.4.2 Fed-Batch Cultures 229 7.4.2.1 Intermittent Harvest 229 7.4.2.2 Fed-Batch 230 7.5 Configuration of Bioreactors 231 7.5.1 Simple Stirred-Tank Bioreactor 231 7.5.2 Airlift Bioreactor 233 7.5.3 Hollow-Fiber Bioreactor 233 7.6 Other Bioreactor Applications 233 7.7 Cellular Processes through the Prism of Bioreactor Analysis 235 7.8 Concluding Remarks 236 Further Reading 236 Nomenclature 237 Problems 237 8 Oxygen Transfer in Bioreactors 241 8.1 Introduction 241 8.2 Oxygen Supply to Biological Systems 242 8.3 Oxygen and Carbon Dioxide Concentration in Medium – Henry’s Law 243 8.4 Oxygen Transfer through the Gas–Liquid Interface 244 8.4.1 A Film Model for Transfer across the Interface 244 8.4.2 Concentration Driving Force for Interfacial Transfer 245 8.4.3 Mass Transfer Coefficient and Interfacial Area 246 8.5 Oxygen Transfer in Bioreactors 248 8.5.1 Material Balance on Oxygen in a Bioreactor 249 8.5.2 Oxygen Transfer in a Stirred Tank 251 8.6 ExperimentalMeasurement of KLa and OUR 253 8.6.1 Determination of KLa in a Stirred-Tank Bioreactor 253 8.6.2 Measurement of OUR and qO2 254 8.7 Oxygen Transfer in Cell Immobilization Reactors 256 8.8 Concluding Remarks 256 Further Reading 256 Nomenclature 256 Problems 258 9 Scale-Up of Bioreactors and Bioprocesses 265 9.1 Introduction 265 9.2 General Considerations in Scale Translation 266 9.2.1 Process and Equipment Parameters Affected by Scale-Up 266 9.2.2 Scale Translation for Product Development and Process Troubleshooting 266 9.2.3 How Scale-Up Affects Process Variables, Equipment, and Cellular Physiology 267 9.2.4 Scale-Up of Equipment and Geometrical Similarity 267 9.3 Mechanical Agitation 268 9.4 Power Consumption and Mixing Characteristics 269 9.4.1 Power Consumption of Agitated Bioreactors 269 9.4.2 Other Dimensionless Numbers 272 9.4.3 Correlation of Oxygen Transfer Coefficient 273 9.5 Effect of Scale on Physical Behavior of Bioreactors 273 9.6 Mixing Time 276 9.6.1 Nutrient Enrichment Zone: Mixing Time versus Starvation Time 276 9.6.2 Mixing Time 277 9.6.3 Mixing Time Distribution 278 9.7 Scaling Up and Oxygen Transfer 279 9.7.1 Material Balance on Oxygen in Bioreactor 279 9.7.1.1 Aeration Rate and the Oxygen Transfer Driving Force 280 9.8 Other Process Parameters and Cell Physiology 281 9.9 Concluding Remarks 282 Further Reading 283 Nomenclature 283 Problems 284 10 Cell Culture Bioprocesses and Biomanufacturing 289 10.1 Cells in Culture 289 10.2 Cell Culture Products 290 10.2.1 Vaccines 290 10.2.2 Therapeutic Proteins 291 10.2.3 Biosimilars 292 10.3 Cellular Properties Critical to Biologics Production 294 10.3.1 Protein Secretion 294 10.3.1.1 Folding in the Endoplasmic Reticulum 294 10.3.1.2 Membrane Vesicle Translocation and Golgi Apparatus 295 10.3.2 Glycosylation 296 10.3.3 Protein Secretion and Glycan Heterogeneity 296 10.4 Nutritional Requirements 299 10.4.1 Chemical Environment In Vivo and in Culture 299 10.4.2 Types of Media 300 10.4.2.1 Basal Medium and Supplements 300 10.4.2.2 Complex Medium, Defined Medium 301 10.5 Cell Line Development 301 10.5.1 Host Cells and Transfection 301 10.5.2 Amplification 302 10.6 Bioreactors 304 10.6.1 Roller Bottles 304 10.6.2 Stirred-Tank Bioreactors for Suspension Cells 305 10.6.3 Stirred-Tank Bioreactor with Microcarrier Cell Support 306 10.6.4 Disposable Systems 307 10.7 Cell Retention and Continuous Processes 307 10.7.1 Continuous Culture and Steady State 307 10.8 Cell Culture Manufacturing – Productivity and Product Quality 308 10.8.1 Process and Product Quality 308 10.8.2 Product Life Cycle 309 10.8.3 Product Manufacturing 311 10.8.3.1 Platform Process 311 10.8.3.2 Manufacturing 311 10.9 Concluding Remarks 312 Further Reading 312 Problems 313 11 Introduction to Stem Cell Bioprocesses 319 11.1 Introduction to Stem Cells 319 11.2 Types of Stem Cells 320 11.2.1 Adult Stem Cells 320 11.2.1.1 Hematopoietic Stem Cells 321 11.2.1.2 Mesenchymal Stem Cells 323 11.2.1.3 Neuronal Stem Cells 323 11.2.2 Embryonic Stem Cells 324 11.2.3 Induced Pluripotent Stem Cells and Reprogramming 324 11.3 Differentiation of Stem Cells 326 11.4 Kinetic Description of Stem Cell Differentiation 328 11.5 StemCell Technology 331 11.6 Engineering in Cultivation of Stem Cells 332 11.7 Concluding Remarks 335 Further Reading 335 Nomenclature 336 Problems 336 12 Synthetic Biotechnology: FromMetabolic Engineering to Synthetic Microbes 339 12.1 Introduction 339 12.2 Generalized Pathways for Biochemical Production 340 12.3 General Strategy for Engineering an Industrial, Biochemical-Producing Microorganism 342 12.3.1 Genomics, Metabolomics, Deducing Pathway, and Unveiling Regulation 342 12.3.2 Introducing Genetic Alterations 343 12.3.3 Isolating Superior Producers 345 12.3.3.1 Screening of Mutants with the Desired Phenotype 345 12.3.3.2 Selection of Mutants with the Target Trait 345 12.3.4 Mechanisms of Enhancing the Biosynthetic Machinery 347 12.3.4.1 Relaxing the Constriction Points in the Pathway 347 12.3.4.2 Channeling Precursor Supply 348 12.3.4.3 Eliminating Product Diversion 350 12.3.4.4 Enhancing Product Transport 350 12.3.4.5 Rerouting Pathways 350 12.3.5 Engineering Host Cells – Beyond the Pathway 352 12.3.5.1 Altering Substrate Utilization 352 12.3.5.2 Manipulating the Time Dynamics of Production 352 12.3.5.3 Increasing Product Tolerance 354 12.4 Pathway Synthesis 356 12.4.1 Host Cells: Native Hosts versus Archetypical Hosts 356 12.4.2 Expressing Heterologous Enzymes to Produce a Nonnative Product 357 12.4.3 Activating a Silent Pathway in a Native Host 359 12.5 Stoichiometric and Kinetic Considerations in Pathway Engineering 359 12.6 Synthetic Biology 367 12.6.1 Synthetic (Cell-Free) Biochemical Reaction System 367 12.6.2 Synthetic Circuits 369 12.6.2.1 Artificial Genetic Circuits 369 12.6.2.2 Synthetic Signaling Pathway 369 12.6.3 Synthetic Organisms 371 12.6.3.1 Minimum Genome and Reduced Genome 371 12.6.3.2 Chemical Synthesis of a Genome 372 12.6.3.3 Surrogate Cells from a Synthetic Genome 374 12.7 Concluding Remarks 374 Further Reading 374 Problems 375 13 Process Engineering of Bioproduct Recovery 381 13.1 Introduction 381 13.2 Characteristics of Biochemical Products 382 13.3 General Strategy of Bioproduct Recovery 385 13.3.1 Properties Used in Bioseparation 385 13.3.2 Stages in Bioseparation 387 13.3.2.1 Cell and Solid Removal 387 13.3.2.2 Product Isolation (Capture) and Volume Reduction 387 13.3.2.3 Product Purification 388 13.3.2.4 Product Polishing 388 13.4 Unit Operations in Bioseparation 389 13.4.1 Filtration 389 13.4.2 Centrifugation 390 13.4.3 Liquid–Liquid Extraction 393 13.4.4 Liquid Chromatography 395 13.4.5 Membrane Filtration 396 13.4.6 Precipitation and Crystallization 397 13.5 Examples of Industrial Bioseparation Processes 398 13.5.1 Recombinant Antibody IgG 398 13.5.2 Penicillin 401 13.5.3 Monosodium Glutamate 404 13.5.4 Cohn Fractionation 404 13.6 Concluding Remarks 404 Further Reading 406 Nomenclature 407 Problems 408 14 Chromatographic Operations in Bioseparation 413 14.1 Introduction 413 14.2 Adsorbent 415 14.2.1 Types of Adsorbent 415 14.2.2 Ligand and Mechanism of Separation 418 14.2.3 Types of Liquid Chromatography 419 14.3 Adsorption Isotherm 420 14.3.1 Adsorption Equilibrium: Langmuir Isotherm 420 14.3.2 Isotherm Dynamics in Adsorption and Desorption 421 14.4 Adsorption Chromatography 425 14.4.1 Discrete-Stage Analysis 425 14.4.2 Breakthrough Curve 427 14.4.3 An Empirical Two-Parameter Description of a Breakthrough Curve 429 14.4.4 One-Porosity Model for an Adsorption Process 431 14.4.5 Elution of Solutes from an Adsorption Column 433 14.5 Elution Chromatography 435 14.5.1 Discrete-Stage Analysis 435 14.5.2 Determination of Stage Number 441 14.5.3 Effect of Stage Number and Number of Theoretical Plates 442 14.5.4 Two-Porosity Model, Mass Transfer Limitation 444 14.6 Scale-Up and Continuous Operation 447 14.6.1 Mass Transfer Limitation and the van Deemter Equation 447 14.6.2 Scale-Up of Chromatography 448 14.6.3 Continuous Adsorption and Continuous Elution Chromatography 450 14.7 Concluding Remarks 454 Further Reading 454 Nomenclature 454 Problems 456 Index 471

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Book SynopsisHandbook of Bioplastics and Biocomposites Engineering Applications The 2nd edition of this successful Handbook explores the extensive and growing applications made with bioplastics and biocomposites for the packaging, automotive, biomedical, and construction industries. Bioplastics are materials that are being researched as a possible replacement for petroleum-based traditional plastics to make them more environmentally friendly. They are made from renewable resources and may be naturally recycled through biological processes, conserving natural resources and reducing CO2 emissions. The 30 chapters in the Handbook of Bioplastics and Biocomposites Engineering Applications discuss a wide range of technologies and classifications concerned with bioplastics and biocomposites with their applications in various paradigms including the engineering segment. Chapters cover the biobased materials; recycling of bioplastics; biocomposites modeling; various Table of ContentsPreface xxi Part I: Bioplastics, Synthesis and Process Technology 1 1 An Introduction to Engineering Applications of Bioplastics 3 Andreea Irina Barzic 1.1 Introduction 3 1.2 Classification of Bioplastics 4 1.3 Physical Properties 5 1.3.1 Rheological Properties 5 1.3.2 Optical Properties 6 1.3.3 Mechanical and Thermal Properties 7 1.3.4 Electrical Properties 7 1.4 Applications of Bioplastics in Engineering 8 1.4.1 Bioplastics Applications in Sensors 8 1.4.2 Bioplastics Applications in Energy Sector 10 1.4.3 Bioplastics Applications in Bioengineering 12 1.4.4 Bioplastics Applications in “Green” Electronics 13 1.5 Conclusions 16 Acknowledgement 17 Dedication 17 References 17 2 Biobased Materials: Types and Sources 23 Kushairi Mohd Salleh, Amalia Zulkifli, Nyak Syazwani Nyak Mazlan and Sarani Zakaria 2.1 Introduction 23 2.2 Biodegradable Biobased Material 25 2.2.1 Polysaccharides 25 2.2.2 Starch 26 2.2.3 Polylactic Acid 28 2.2.4 Cellulose 29 2.2.5 Esters 30 2.2.6 Ether 31 2.2.7 Chitosan 32 2.2.8 Alginate 33 2.2.9 Proteins 35 2.2.10 Gluten 36 2.2.11 Gelatine 37 2.2.12 Casein 38 2.2.13 Lipid 39 2.2.14 Polyhydroxyalkanoates (PHA) 40 2.3 Nonbiodegradable Biobased Material 41 2.3.1 Polyethylene (PE) 41 2.3.2 Polyethylene Terephthalate (PET) 42 2.3.3 Polyamide (PA) 43 2.4 Conclusion 44 Acknowledgment 45 References 45 3 Bioplastic From Renewable Biomass 49 N.B. Singh, Anindita De, Saroj K. Shukla and Mridula Guin 3.1 Introduction 49 3.2 Plastics and Bioplastics 50 3.2.1 Plastics 50 3.2.2 Bioplastics 51 3.3 Classification of Bioplastics 51 3.4 Bioplastic Production 53 3.4.1 Biowaste to Bioplastic 53 3.4.1.1 Lipid Rich Waste 53 3.4.2 Milk Industry Waste 54 3.4.3 Sugar Industry Waste 54 3.4.4 Spent Coffee Beans Waste 55 3.4.5 Bioplastic Agro-Forestry Residue 55 3.4.6 Bioplastic from Microorganism 56 3.4.7 Biomass-Based Polymers 57 3.4.7.1 Biomass-Based Monomers for Polymerization Process 57 3.5 Characterization of Bioplastics 58 3.6 Applications of Bioplastics 60 3.6.1 Food Packaging 60 3.6.2 Agricultural Applications 60 3.6.3 Biomedical Applications 63 3.7 Bioplastic Waste Management Strategies 65 3.7.1 Recycling of Poly(Lactic Acid) (PLA) 65 3.7.1.1 Mechanical Recycling of PLA 65 3.7.1.2 Chemical Recycling of PLA 65 3.7.2 Recycling of Poly Hydroxy Alkanoates (PHAs) 67 3.7.3 Landfill 68 3.7.4 Incineration 68 3.7.5 Composting 68 3.7.6 Anaerobic Digestion 68 3.7.6.1 Anaerobic Digestion of Poly(Hydroxyalkanoates) 69 3.7.6.2 Anaerobic Digestion of Poly(Lactic Acid) 69 3.8 Conclusions and Future Prospects 70 References 71 4 Modeling of Natural Fiber-Based Biocomposites 81 Fatima-Zahra Semlali Aouragh Hassani, Mounir El Achaby, Abou el Kacem Qaiss and Rachid Bouhfid 4.1 Introduction 81 4.2 Generality of Biocomposites 82 4.2.1 Natural Matrix 83 4.2.2 Natural Reinforcement 84 4.2.3 Natural Fiber Classification 84 4.2.4 Biocomposites Processing 85 4.2.4.1 Extrusion and Injection 85 4.2.4.2 Compression Molding 86 4.2.5 RTM-Resin Transfer Molding 86 4.2.6 Hand Lay-Up Technique 86 4.3 Parameters Affecting the Biocomposites Properties 87 4.3.1 Fiber’s Aspect Ratio 87 4.3.2 Fiber/Matrix Interfacial Adhesion 88 4.3.3 Fibers Orientation and Dispersion 89 4.3.3.1 Short Fibers Orientation 89 4.3.3.2 Fiber’s Orientation in Simple Shear Flow 90 4.3.3.3 Fiber’s Orientation in Elongational Flow 90 4.4 Process Molding of Biocomposites 92 4.4.1 Unidirectional Fibers 93 4.4.1.1 Classical Laminate Theory 93 4.4.1.2 Rule of Mixture 93 4.4.1.3 Halpin-Tsai Model 95 4.4.1.4 Hui-Shia Model 95 4.4.2 Random Fibers 96 4.4.2.1 Hirsch Model 96 4.4.2.2 Self-Consistent Approach (Modified Hirsch Model) 97 4.4.2.3 Tsai-Pagano Model 97 4.5 Conclusion 97 References 98 5 Process Modeling in Biocomposites 103 Joy Hoskeri H., Nivedita Pujari S. and Arun K. Shettar 5.1 Introduction 103 5.2 Biopolymer Composites 104 5.2.1 Natural Fiber-Based Biopolymer Composites 104 5.2.2 Applications of Biopolymer Composites 105 5.2.3 Properties of Biopolymer Composites 107 5.3 Classification of Biocomposites 108 5.3.1 PLA Biocomposites 109 5.3.2 Nanobiocomposites 109 5.3.3 Hybrid Biocomposites 109 5.3.4 Natural Fiber-Based Composites 109 5.4 Process Modeling of Biocomposite Models 110 5.4.1 Compression Moulding 110 5.4.2 Injection Moulding 111 5.4.3 Extrusion Method 112 5.5 Formulation of Models 112 5.5.1 Types of Model 113 5.6 Conclusion 113 References 115 6 Microbial Technology in Bioplastic Production and Engineering 121 Dileep Francis and Deepu Joy Parayil 6.1 Introduction 121 6.2 Fundamental Principles of Microbial Bioplastic Production 123 6.3 Bioplastics Obtained Directly from Microorganisms 125 6.3.1 Pha 125 6.3.2 Poly (γ-Glutamic Acid) (PGA) 129 6.4 Bioplastics from Microbial Monomers 130 6.4.1 Bioplastics from Aliphatic Monomers 130 6.4.1.1 Pla 130 6.4.1.2 Poly (Butylene Succinate) 133 6.4.1.3 Biopolyamides (Nylons) 134 6.4.1.4 1, 3-Propanediol (PDO) 137 6.4.2 Bioplastics from Aromatic Monomers 137 6.5 Lignocellulosic Biomass for Bioplastic Production 138 6.6 Conclusion 140 References 140 7 Synthesis of Green Bioplastics 149 J.E. Castanheiro, P.A. Mourão and I. Cansado 7.1 Introduction 149 7.2 Bioplastic 150 7.2.1 Polyhydroxyalkanoates (PHAs) 150 7.2.2 Poly(lactic acid) (PLA) 151 7.2.3 Cellulose 152 7.2.4 Starch 153 7.3 Renewable Raw Material to Produce Bioplastic 153 7.3.1 Raw Material from Agriculture 153 7.3.2 Organic Waste as Resources for Bioplastic Production 153 7.3.3 Algae as Resources for Bioplastic Production 153 7.3.4 Wastewater as Resources for Bioplastic Production 154 7.4 Bioplastics Applications 155 7.4.1 Food Industry 155 7.4.2 Agricultural Applications 156 7.4.3 Medical Applications 156 7.4.4 Other Applications 156 7.5 Conclusions 156 References 157 8 Natural Oil-Based Sustainable Materials for a Green Strategy 161 Figen Balo, Berrak Aksakal , Lutfu S. Sua and Zeliha Mahmat 8.1 Introduction 161 8.2 Methodology 164 8.2.1 Entropy Methodology 165 8.2.2 Copras Methodology 167 8.3 Conclusions 171 References 172 Part II: Applications of Bioplastics in Health and Hygiene 175 9 Biomedical Applications of Bioplastics 177 Syed Tareq, Jaison Jeevanandam, Caleb Acquah and Michael K. Danquah 9.1 Introduction 177 9.2 Synthesis of Bioplastics 180 9.2.1 Starch-Based Bioplastics 181 9.2.2 Cellulose-Based Bioplastics 181 9.2.3 Chitin and Chitosan 181 9.2.4 Polyhydroxyalkanoates (PHA) 181 9.2.5 Polylactic Acid (PLA) 182 9.2.6 Bioplastics from Microalgae 182 9.3 Properties of Bioplastics 183 9.3.1 Material Strength 183 9.3.2 Electrical, Mechanical, and Optical Behavior of Bioplastic 184 9.4 Biological Properties of Bioplastics 184 9.5 Biomedical Applications of Bioplastics 185 9.5.1 Antimicrobial Property 185 9.5.2 Biocontrol Agents 187 9.5.3 Pharmaceutical Applications of Bioplastics 187 9.5.4 Implantation 188 9.5.5 Tissue Engineering Applications 189 9.5.6 Memory Enhancer 189 9.6 Limitations 190 9.7 Conclusion 191 References 191 10 Applications of Bioplastics in Hygiene Cosmetic 199 Anuradha and Jagvir Singh 10.1 Introduction 199 10.2 The Need to Find an Alternative to Plastic 200 10.3 Bioplastics 201 10.3.1 Characteristic of Bioplastics 201 10.3.2 Types (Classification) 202 10.3.3 Uses of Bioplastics 202 10.4 Resources of Bioplastic 202 10.4.1 Polysaccharides 202 10.4.2 Starch or Amylum 202 10.4.3 Cellulose 203 10.4.3.1 Source of Cellulose 204 10.5 Use of Biodegradable Materials in Packaging 204 10.6 Bionanocomposite 204 10.7 Hygiene Cosmetic Packaging 206 10.8 Conclusion 206 References 207 11 Biodegradable Polymers in Drug Delivery 211 Ariane Regina Souza Rossin, Fabiana Cardoso Lima, Camila Cassia Cordeiro, Erica Fernanda Poruczinski, Josiane Caetano and Douglas Cardoso Dragunski 11.1 Introduction 211 11.2 Biodegradable Polymer (BP) 212 11.2.1 Natural 212 11.2.1.1 Polysaccharides 213 11.2.1.2 Proteins 214 11.2.2 Synthetic 214 11.2.2.1 Polyesters 215 11.2.2.2 Polyanhydrides 215 11.2.2.3 Polycarbonates 216 11.2.2.4 Polyphosphazenes 216 11.2.2.5 Polyurethanes 216 11.3 Device Types 217 11.3.1 Three-Dimensional Printing Devices 217 11.3.1.1 Implants 217 11.3.1.2 Tablets 217 11.3.1.3 Microneedles 218 11.3.1.4 Nanofibers 218 11.3.2 Nanocarriers 218 11.3.2.1 Nanoparticles 218 11.3.2.2 Dendrimers 219 11.3.2.3 Hydrogels 219 11.4 Applications 219 11.4.1 Intravenous 219 11.4.2 Transdermal 220 11.4.3 Oral 221 11.4.4 Ocular 221 11.5 Existing Materials in the Market 221 11.6 Conclusions and Future Projections 222 References 223 12 Microorganism-Derived Bioplastics for Clinical Applications 229 Namrata Sangwan, Arushi Chauhan, Jitender Singh and Pramod K. Avti 12.1 Introduction 229 12.2 Types of Bioplastics 231 12.2.1 Poly(3-hydroxybutyrate) (PHB) 231 12.2.2 Polyhydroxyalkanoate 232 12.2.3 Poly-Lactic Acid 233 12.2.4 Poly Lactic-co-Glycolic Acid (PLGA) 234 12.2.5 Poly (ԑ-caprolactone) (PCL) 235 12.3 Properties of Bioplastics 235 12.3.1 Physiochemical, Mechanical, and Biological Properties of Bioplastics 236 12.3.1.1 Polylactic Acid 236 12.3.1.2 Poly Lactic-co-Glycolic Acid 236 12.3.1.3 Polycaprolactone 237 12.3.1.4 Polyhydroxyalkanoates 237 12.3.1.5 Polyethylene Glycol (PEG) 238 12.4 Applications 238 12.4.1 Tissue Engineering 238 12.4.2 Drug Delivery System 240 12.4.3 Implants and Prostheses 242 12.5 Conclusion 244 References 245 13 Biomedical Applications of Biocomposites Derived From Cellulose 251 Subhajit Kundu, Debarati Mitra and Mahuya Das 13.1 Introduction 251 13.2 Importance of Cellulose in the Field of Biocomposite 252 13.3 Classification of Cellulose 252 13.4 Synthesis of Cellulose in Different Form 253 13.4.1 Mechanical Extraction 253 13.4.2 Electrochemical Method 254 13.4.3 Chemical Extraction 254 13.4.4 Enzymatic Hydrolysis 254 13.4.5 Bacterial Production of Cellulose 256 13.5 Formation of Biocomposite Using Different Form of Cellulose 256 13.6 Biocomposites Derived from Cellulose and Their Application 258 13.6.1 Tissue Engineering 259 13.6.2 Wound Dressing 260 13.6.3 Drug Delivery 262 13.6.4 Dental Applications 263 13.6.5 Other Applications 264 13.7 Conclusion 265 References 266 14 Biobased Materials for Biomedical Engineering 275 Ioana Duceac, Fulga Tanasă, Mărioara Nechifor and Carmen-Alice Teacă 14.1 Introduction 275 14.2 Biomaterials 277 14.3 Biobased Materials for Implants and Tissue Engineering 279 14.3.1 Skin Tissue Engineering and Wound Dressings 280 14.3.2 Bone Tissue Engineering 282 14.3.3 Cartilage Tissue Engineering 284 14.3.4 Ligament and Tendon Implants and Tissue Engineering 285 14.3.5 Cardiovascular Implants and Tissue Engineering 285 14.3.5.1 Valve Implants 285 14.3.5.2 Artificial Heart/Cardiac Patches 286 14.3.5.3 Vascular Grafts and TE 286 14.3.6 Liver Tissue Engineering and Bioreactors 287 14.3.7 Kidney Tissue Engineering and Dialysis Devices 288 14.3.8 Nervous Tissue Engineering and Implants 288 14.4 Auxiliary Materials 289 14.5 Conclusion and Future Trends 291 References 292 15 Applications of Bioplastics in Sports and Leisure 299 Radhika Malkar, Sneha Kagale, Sakshi Chavan, Manishkumar Tiwari and Pravin Patil 15.1 Introduction 299 15.1.1 Plastic Pollution Due to Leisure and Sports Industries 300 15.1.2 Bioplastics: Overview and Classification 301 15.1.2.1 Biobased Nonbiodegradable 302 15.1.2.2 Biobased, Biodegradable 303 15.1.2.3 Fossil-Based, Biodegradable 304 15.2 Bioplastic in Leisure 305 15.2.1 Camping 305 15.2.2 Eyewear 305 15.2.3 Toys 306 15.2.4 Electronic Equipment and Other 307 15.3 Bioplastic in Sports 307 15.3.1 Shoes and Sneakers 307 15.3.2 Ski Boots 308 15.3.3 Snow Goggles 309 15.3.4 Surfboards and Surfskates 309 15.3.5 Sportscar 309 15.3.6 Football, Baseball, Basketball, Soccer Ball, and Volleyball 310 15.3.7 Hockey 311 15.4 Conclusion 312 References 312 16 Biocomposites in Active and Intelligent Food Packaging Applications 317 Ru Wei Teoh, Yin Yin Thoo and Adeline Su Yien Ting 16.1 Introduction 317 16.2 Advances in Biocomposite Application in Active and Intelligent Food Packaging 319 16.2.1 Antimicrobial and Antioxidant Properties in Active Food Packaging 319 16.2.2 Gaseous Scavenging Activity in Active Food Packaging 320 16.2.3 Freshness and Food Quality Detection in Intelligent Food Packaging 321 16.3 Biocomposites Incorporated with Natural Compounds 322 16.3.1 Plant Extracts 323 16.3.2 Essential Oils 327 16.3.3 Enzymes and Bacteriocins 333 16.3.4 Challenges in Food Packaging Applications of Biocomposites Integrated With Natural Compounds 333 16.4 Biocomposites Incorporated with Inorganic Materials 337 16.4.1 Metal Compounds 337 16.4.2 Clay and Silicate-Based Mineral Compounds 340 16.4.3 Challenges in Food Packaging Applications of Biocomposites Integrated with Inorganic Materials 344 16.5 Biocomposites Incorporated with Natural Food Colorants and Pigments 344 16.5.1 Intelligent Food Packaging with Natural Food Colorants and Pigments 347 16.5.2 Potential of Natural Food Colorants and Pigments as Active and Intelligent Food Packaging 347 16.5.3 Challenges in Food Packaging Applications of Biocomposites Integrated with Natural Food Colorants and Pigments 348 16.6 Conclusion 348 References 349 17 Biofoams for Packaging Applications 361 Vinod V.T. Padil 17.1 Introduction 361 17.2 Biofoams from Botanical and Plant Sources 362 17.3 Starch and Their Blends 363 17.4 Cellulose-Based Biofoams for Packaging Application 365 17.5 Packaging Foams from Animal-Based Polysaccharides 365 17.6 Seaweed-Based Biofoams 366 17.7 Polylactic Acid 367 17.8 Tree Gum-Based Foams 368 17.9 Karaya Gum-Based Foams 369 17.10 Kondagogu Gum-Based Foams 370 17.11 Microbial Gum-Based Packaging Foams 371 17.12 Conclusion and Outlooks 375 References 375 18 Biobased and Biodegradable Packaging Plastics for Food Preservation 383 Carolina Caicedo, Alma Berenice Jasso-Salcedo, Lluvia de Abril Alexandra Soriano-Melgar, Claudio Alonso Díaz-Cruz, Enrique Javier Jiménez-Regalado and Rocio Yaneli Aguirre-Loredo 18.1 Introduction 383 18.2 Sources for Obtaining Polymers 384 18.2.1 Polymers Extracted from Natural Sources 384 18.2.2 Biopolymers Synthesized by Microorganisms 391 18.2.3 Biopolymers Obtained by Chemical Synthesis 394 18.3 Additives in Packaging Materials 395 18.3.1 Natural Origin 395 18.3.2 Synthetic Origin 398 18.4 Active Packaging 398 18.4.1 Antioxidants in Biobased Active Packaging 399 18.4.2 Active Packaging Biobased with Antimicrobial Agents 401 18.5 Smart Packaging 405 18.5.1 Indicators 405 18.5.2 Biosensors 405 18.6 Functional Properties of Biobased Packaging and Their Effect on Food Preservation 406 18.6.1 Physical and Mechanical Properties 406 18.6.2 Susceptibility to Moisture 407 18.6.3 Gas Barrier 408 18.7 Current State of the Biobased Packaging Market 410 18.8 Prospects for Food Packaging and the Use of Biobased Materials 412 References 412 19 Bioplastics-Based Nanocomposites for Packaging Applications 425 Xiaoying Zhao and Yael Vodovotz 19.1 Introduction 425 19.2 Bioplastic-Based Nanocomposites 428 19.2.1 PLA Bionanocomposites 428 19.2.2 PHA Bionanocomposites 430 19.2.3 Starch Bionanocomposites 432 19.2.4 PBS Bionanocomposites 434 19.3 Packaging Applications 436 19.4 Safety Issue and Regulations 437 19.5 Conclusions 438 References 439 20 Applications of Bioplastics in Disposable Products 445 Mahrukh Aslam, Habibullah Nadeem, Farrukh Azeem, Muhammad Zubair, Ijaz Rasul, Saima Muzammil, Muhammad Afzal and Muhammad Hussnain Siddique 20.1 Introduction 445 20.2 Plastics vs Bioplastics 446 20.2.1 Minimum Utilization of Energy 447 20.2.2 Reduction of Carbon Footprint 447 20.2.3 Environment Friendly 447 20.2.4 Littering Minimization 447 20.2.5 Not Usage of Crude Oil 447 20.3 Types of Bioplastics 447 20.3.1 Starch-Based 447 20.3.2 Cellulose-Based 448 20.3.3 Protein-Based 448 20.3.4 Bioderived Polyethylene 448 20.3.5 Aliphatic Polyesters 449 20.4 Applications of Bioplast 449 20.4.1 Medical Applications 449 20.4.2 Wound Dressing Application 449 20.4.3 Drug Delivery Application 450 20.4.4 Agricultural Applications 450 20.4.5 3D Printing 450 20.4.6 Applications in Packaging Industry 451 20.4.7 Bioremediation Applications 452 20.4.8 Biofuel Applications 452 20.5 Conclusion 453 References 453 21 Bioplastic-Based Nanocomposites for Smart Materials 457 Marya Raji, Abdellah Halloub, Abou el Kacem Qaiss and Rachid Bouhfid 21.1 Introduction 457 21.2 Biopolymer 458 21.2.1 Natural Polymers 458 21.2.2 Synthetic Polymers 460 21.3 Biopolymer-Based Nanocomposites 461 21.4 Bioplastics-Based Nanocomposites for Smart Materials 463 21.5 Physical Stimuli-Responsive Biopolymer 464 21.6 Chemical Stimuli-Responsive Biopolymers 464 21.7 Biological Stimuli-Responsive Biopolymers 465 21.8 Conclusion 466 References 467 Part III: Industrial Application, Sustainability and Recycling of Bioplastics 471 22 Applications of Biobased Composites in Optical Devices 473 Reshmy R., Vaisakh P.H., Eapen Philip, Parameswaran Binod, Aravind Madavan, Mukesh Kumar Awasthi, Ashok Pandey and Raveendran Sindhu 22.1 Introduction 473 22.2 Characteristics and Advantages of Biobased Composites in Optical Devices 475 22.3 Polysaccharide-Based Biocomposite 477 22.3.1 Cellulose 478 22.3.2 Chitin 480 22.3.3 Alginate 481 22.4 Protein-Based Biocomposite 481 22.4.1 Silk 482 22.4.2 Collagen 483 22.4.3 Gelatin 483 22.5 Polynucleotides and Carbonized-Based Biocomposite 484 22.5.1 DNA Origami 484 22.5.2 Carbon Nanomaterials 486 22.6 Future Trends and Perspective 487 22.7 Conclusion 487 References 488 23 Biocomposites and Bioplastics in Electrochemical Applications 491 Sema Aslan and Derya Bal Altuntaş 23.1 Introduction 491 23.2 Electrochemistry 492 23.2.1 General Aspects 492 23.3 Nanomaterials in Biocomposite Applications 492 23.4 Electrochemical Applications 493 23.4.1 Biosensors 493 23.4.2 Sensors 501 23.4.3 Corrosion 502 23.4.4 Energy Applications 503 23.5 Conclusion 506 References 507 24 Biofibers and Their Composites for Industrial Applications 513 Meshude Akbulut Söylemez, Kemal Özer and Demet Ozer 24.1 Introduction 513 24.2 Types of Biofibers 514 24.2.1 Seed Fibers 516 24.2.2 Leaf Fibers 518 24.2.3 Bast Fibers 519 24.2.4 Stalk Fibers 521 24.3 Chemical and Physical Modification of Biofibers as Reinforcing Materials for Biocomposites 521 24.3.1 Chemical Treatment Processes 522 24.3.1.1 Alkalization 522 24.3.1.2 Silanization 523 24.3.1.3 Acetylation 525 24.3.1.4 Benzoylation 527 24.3.2 Physical Treatment Processes 527 24.3.2.1 Plasma Treatment 527 24.3.2.2 Ultrasound Treatment 528 24.3.2.3 Ultraviolet Treatment 529 24.4 Biofiber Composites for Industrial Applications 529 24.5 Challenges and Perspectives for Future Research 532 24.6 Conclusion 533 References 534 25 Bioplastics and Biocomposites in Flame-Retardant Applications 539 L. Magunga, M. Mohapi, A. Kaleni, S. Magagula, M.J. Mochane and M.T. Motloung 25.1 Introduction 539 25.2 A Brief Introduction to Bioplastics and Biocomposites 541 25.3 Flame Retardants Used in Polymer Materials 545 25.4 Action Mechanisms of Flame Retardants 554 25.4.1 Char-Formation 556 25.4.2 Inet Gas 556 25.4.3 Contact of Chemicals 557 25.4.4 Restriction of Vapor Phase Burning 557 25.5 Compatibility of Flame Retardants With Polymer Matrices 557 25.6 Preparation of Flame-Retardant Biocomposites and Bioplastics 559 25.7 Applications of Flame-Retardant Bioplastics and Biocomposites 561 25.8 Conclusions 566 Acknowledgements 567 References 567 26 Biobased Thermosets for Engineering Applications 575 Bhargavi Koneru, Jhilmil Swapnalin, Hanumanthrayappa Manjunatha and Prasun Banerjee 26.1 Introduction 575 26.2 Sustainable Covalently Bonded Polyamides are Produced by Polycondensing a Naturally Present Functionalized Carboxyl Group (Citric Acid) with 1, 8-Octane Diol 576 26.3 Biodegradable Crosslinked Polyesters by Polycondensation of a Naturally Occurring Citric Acid and Glycerol 577 26.4 Sugar-Based Lactones to Produce Degradable Dimethacrylates 578 26.5 Water Facilitated, Naturally Produced Difunctional or Trifunctional Carboxyl Groups and Epoxidized Sucrose Soyate Are Made (With Sugars and Soybean Oil Lipids) 580 26.5.1 Learning More About the Significance of Water in the Curing Process 580 26.6 Isosorbide Was Employed as a Bridge in an Adhesive System After Being Introduced Into a Carbonyl Group 581 26.7 Thermoplastic Polymers Based on a Spiro Diacetyl Trigger Generated From Lignin 583 26.8 Properties of Epoxy Resin Thermosets With Acetal Addition 583 26.8.1 Mechanical Properties 583 26.8.2 Thermal Properties 583 26.9 Conclusions 584 Acknowledgements 584 References 584 27 Public Attitude Toward Recycling Routes of Bioplastics—Knowledge on Sustainable Purchase 589 Farhan Shaikh and Sunny Kumar 27.1 Introduction 589 27.2 Production of Plastics 590 27.3 Application of Bioplastics 591 27.4 Recycle Route of Bioplastics 592 27.5 Public Contribution of Recycling 592 27.6 Awareness of Sustainable Purchase 596 27.7 Conclusion 598 References 599 28 Applications of Bioplastic in Composting Bags and Planting Pots 605 Sonica Sondhi 28.1 Introduction 605 28.2 Biodegradable Pots (Biopots) 607 28.2.1 Plantable Pots 608 28.2.2 Composting Bags 608 28.3 Biodegradable Planting Pots 609 28.3.1 Biodegradable Planting Pots Based on Pressed Fibers 609 28.3.2 Biodegradable Planting Pots Based on Bioplastics 610 28.3.3 Biopots Based on Industry and Agriculture 611 28.4 Growth and Quality of Plants in Biopots 613 28.5 Future Trends and Challenges 614 28.6 Conclusion 614 References 615 29 Bioplastics, Biocomposites and Biobased Polymers—Applications and Innovative Approaches for Sustainability 619 V. P. Sharma, Anurag Singh, Neha Srivastava, Prachi Srivastava and Inamuddin 29.1 Introduction 620 29.2 Characteristics of Biobased Polymers 621 29.3 Biobased Polymers and Bioplastics Sustainability 621 29.4 Biodegradation and Standardization of Bioplastics and Biobased Polymers 622 29.4.1 Standard EN 13432 622 29.4.2 Standards for Oxodegradation 622 29.4.3 Australasian Bioplastics Association 623 29.4.4 Australian Packaging Covenant Organization 623 29.5 Application of Bioplastics, Biocomposites, and Biobased Polymers 623 29.5.1 Application in Medicine 623 29.5.2 Application in Packaging 624 29.5.3 Application in Agriculture 624 29.5.4 Other Applications 625 29.6 Conclusion 625 References 626 30 Recycling of Bioplastics: Mechanism and Economic Benefits 629 Nadia Akram, Muhammad Saeed, Muhammad Usman, Tanveer Hussain Bokhari, Akbar Ali and Zunaira Shafiq 30.1 Overview of Popular Bioplastics 629 30.1.1 Starch-Based Bioplastics 630 30.1.2 Cellulose-Based Bioplastic 631 30.1.3 Polylactic Acid (PLA)-Based Bioplastics 631 30.1.4 Polyhydroxy Alkanoate-Based Bioplastics (PHA) 631 30.1.5 Organic Polyethylene 632 30.1.6 Protein-Based Bioplastics 632 30.1.7 Drop-In Bioplastics 632 30.1.8 Fossil Fuel-Based Bioplastics 632 30.2 Recycling of Bioplastics 633 30.2.1 Background of Bioplastics Recycling 633 30.2.2 Options of Recycling 634 30.2.3 Generation of Energy From Recycling Process 634 30.3 Types of Recycling 636 30.3.1 Mechanical Recycling 636 30.3.1.1 Method of Mechanical Recycling 636 30.3.1.2 Mechanical Recycling Mechanism 636 30.3.1.3 Mechanical Recycling in Landscape 637 30.3.1.4 Sorting 637 30.3.2 Chemical Recycling 638 30.3.2.1 Solvent Purification 638 30.3.2.2 Chemical Depolymerization 638 30.3.2.3 Thermal Depolymerization 639 30.3.2.4 Benefits of Chemical Recycling 639 30.3.3 Textile Fibers Recycling Through MR or CR 639 30.3.4 Recycled Polyester From Plastic Bottles 639 30.3.5 Significance of Recycling 640 30.3.5.1 Significance of MR 640 30.3.5.2 Significance of CR 641 30.4 Economic Aspects of Bioplastic Recycling Industry 641 30.4.1 New Market and Economic Benefits 642 30.4.2 Disadvantages of Biodegradable Plastics for Economy 643 30.4.2.1 Usage of Specific Disposal Procedure 643 30.4.2.2 Metallic Contamination 643 30.4.2.3 Environmental Cooperation for Disposal 644 30.4.2.4 High Capital Cost 644 30.4.2.5 Usage of Cropland to Produce Items 644 30.4.2.6 Marine Pollution Problems 644 30.4.2.7 Guarantee of Net Savings 644 30.5 Conclusion 645 References 645 Index 649

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Book SynopsisOutlines the concepts of chemical engineering so that non-chemical engineers can interface with and understand basic chemical engineering concepts Overviews the difference between laboratory and industrial scale practice of chemistry, consequences of mistakes, and approaches needed to scale a lab reaction process to an operating scale Covers basics of chemical reaction eningeering, mass, energy, and fluid energy balances, how economics are scaled, and the nature of various types of flow sheets and how they are developed vs. time of a project Details the basics of fluid flow and transport, how fluid flow is characterized and explains the difference between positive displacement and centrifugal pumps along with their limitations and safety aspects of these differences Reviews the importance and approaches to controlling chemical processes and the safety aspects of controlling chemical processes, Reviews the important chemical engineerinTable of ContentsPreface xiii Acknowledgments xvii 1 What is Chemical Engineering? 1 What Do Chemical Engineers Do? 4 Topics to Be Covered 6 Discussion Questions 13 Review Questions (Answers in Appendix with Explanations) 13 Additional Resources 14 2 Safety and Health: The Role and Responsibilities in Chemical Engineering Practice 15 Basic Health and Safety Information: The Material Safety Data Sheet (MSDS) 15 Procedures 19 Fire and Flammability 20 Chemical Reactivity 23 Toxicology 23 Emergency Response 24 Transportation Emergencies 24 HAZOP 25 Layer of Protection Analysis (LOPA) 28 Summary 29 Discussion Questions 31 Review Questions (Answers in Appendix with Explanations) 32 Additional Resources 34 3 The Concept of Balances 35 Mass Balance Concepts 35 Energy Balances 40 Momentum Balances 41 Summary 42 Discussion Questions 43 Review Questions (Answers in Appendix with Explanations) 43 Additional Resources 44 4 Stoichiometry, Thermodynamics, Kinetics, Equilibrium, and Reaction Engineering 45 Stoichiometry and Thermodynamics 45 Kinetics, Equilibrium, and Reaction Engineering 50 Physical Properties Affecting Energy Aspects of a Reaction System 53 Kinetics and Rates of Reaction 55 Catalysts 59 Summary 61 Discussion Questions 63 Review Questions (Answers in Appendix with Explanations) 65 Additional Resources 67 5 Flow Sheets, Diagrams, and Materials of Construction 69 Materials of Construction 73 Summary 74 Discussion Questions 75 Review Questions (Answers in Appendix with Explanations) 76 Additional Resources 77 6 Economics and Chemical Engineering 79 Summary 85 Discussion Questions 86 Review Questions (Answers in Appendix with Explanations) 86 Additional Resources 87 7 Fluid Flow, Pumps, and Liquid Handling and Gas Handling 89 Fluid Properties 89 Characterizing Fluid Flow 93 Pump Types 96 Net Positive Suction Head (NPSH) for Centrifugal Pumps 100 Positive Displacement Pumps 101 Variable Speed Drive Pumps 103 Water “Hammer” 103 Piping and Valves 103 Flow Measurement 104 Gas Laws 105 Gas Flows 107 Gas Compression 107 Discussion Questions 109 Review Questions (Answers in Appendix with Explanations) 110 Additional Resources 113 8 Heat Transfer and Heat Exchangers 115 Types of Heat Exchangers 117 Heat Transfer Coefficient 121 Utility Fluids 123 Air Coolers 124 Scraped Wall Exchangers 124 Plate and Frame Heat Exchangers 125 Leaks 125 Mechanical Design Concerns 125 Cleaning Heat Exchangers 126 Radiation Heat Transfer 127 High Temperature Transfer Fluids 127 Summary 129 Discussion Questions 130 Review Questions (Answers in Appendix with Explanations) 131 Additional Resources 133 9 Reactive Chemicals Concepts 135 Summary 137 Discussion Questions 138 Review Questions (Answers in Appendix with Explanations) 139 Additional Resources 140 10 Distillation 141 Raoult’s Law 146 Batch Distillation 148 Flash Distillation 148 Continuous Multistage Distillation 149 Reflux Ratio and Operating Line 150 Pinch Point 154 Feed Plate Location 154 Column Internals and Efficiency 155 Unique Forms of Distillation 156 Multiple Desired Products 161 Column Internals and Efficiencies 163 Tray Contacting Systems 163 Packed Towers in Distillation 165 Summary 168 Discussion Questions 168 Review Questions (Answers in Appendix with Explanations) 169 Additional Resources 171 11 Other Separation Processes: Absorption, Stripping, Adsorption, Chromatography, Membranes 173 Absorption 173 Stripping/Desorption 178 Adsorption 180 Ion Exchange 185 Reverse Osmosis 187 Gas Separation Membranes 189 Leaching 191 Liquid–Liquid Extraction 192 Summary 197 Discussion Questions 197 Review Questions (Answers in Appendix with Explanations) 198 Additional Resources 201 12 Evaporation and Crystallization 203 Evaporation 203 Operational Issues with Evaporators 205 Vacuum and Multi‐effect Evaporators 207 Crystallization 209 Crystal Phase Diagrams 214 Supersaturation 215 Crystal Purity and Particle Size Control 216 Summary 216 Discussion Questions 217 Review Questions (Answers in Appendix with Explanations) 217 Additional Resources 219 13 Liquid–Solids Separation 221 Filtration and Filters 221 Filtration Rates 222 Filtration Equipment 223 Centrifuges 227 Particle Size and Particle Size Distribution 228 Liquid Properties 228 Summary 228 Discussion Questions 231 Review Questions (Answers in Appendix with Explanations) 231 Additional Resources 233 14 Drying 235 Rotary Dryers 236 Spray Dryers 237 Fluid Bed Dryers 238 Belt Dryer 239 Freeze Dyers 240 Summary 240 Discussion Questions 242 Review Questions (Answers in Appendix with Explanations) 242 Additional Resources 243 15 Solids Handling 245 Safety and General Operational Concerns 245 Solids Transport 248 Pneumatic Conveyors 251 Solids Size Reduction Equipment 256 Cyclones 259 Screening 260 Hoppers and Bins 261 Solids Mixing 263 Discussion Questions 264 Review Questions (Answers in Appendix with Explanations) 265 Additional Resources 265 Videos of Solids Handling Equipment 266 16 Tanks, Vessels, and Special Reaction Systems 267 Categories 267 Corrosion 268 Heating and Cooling 275 Power Requirements 275 Tanks and Vessels as Reactors 278 Static Mixers 280 Summary 280 Discussion Questions 281 Review Questions (Answers in Appendix with Explanations) 281 Additional Resources 282 17 Chemical Engineering in Polymer Manufacture and Processing 285 What are Polymers? 285 Polymer Types 287 Polymer Properties and Characteristics 288 Polymer Processes 290 Polymer Additives 293 End‐Use Polymer Processing 293 Plastics Recycling 294 Summary 295 Discussion Questions 295 Review Questions (Answers in Appendix with Explanations) 296 Additional Resources 297 18 Process Control 299 Elements of a Process Control System 300 Control Loops 302 On–off Control 303 Proportional Control 304 Proportional–Integral Control 305 Derivative Control 306 Ratio Control 307 Cascade Control 307 Measurement Systems 308 Control Valves 308 Valve Capacity 312 Utility Failure 312 Process Control as a Buffer 313 Instruments that “Lie” 314 Summary 314 Discussion Questions 316 Review Questions (Answers in Appendix with Explanations) 316 Additional Resources 318 19 Beer Brewing Revisited 321 Appendix I: Future Challenges for Chemical Engineers and Chemical Engineering 325 Appendix II: Additional Downloadable Resources 331 Appendix III: Answers to Chapter Review Questions 337 Index 377

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Book SynopsisA guide to the theoretical underpinnings and practical applications of chemically reacting flow Chemically Reacting Flow: Theory, Modeling, and Simulation, Second Edition combines fundamental concepts in fluid mechanics and physical chemistry while helping students and professionals to develop the analytical and simulation skills needed to solve real-world engineering problems. The authors clearly explain the theoretical and computational building blocks enabling readers to extend the approaches described to related or entirely new applications. New to this Second Edition are substantially revised and reorganized coverage of topics treated in the first edition. New material in the book includes two important areas of active research: reactive porous-media flows and electrochemical kinetics. These topics create bridges between traditional fluid-flow simulation approaches and transport within porous-media electrochemical systems. The first half of thTable of ContentsPreface xxi Acknowledgments xxv 1 Introduction 1 1.1 Foregoing Texts 2 1.2 Objectives and Approach 3 1.3 What is a Fluid? 3 1.4 Chemically Reacting Fluid Flow 8 1.5 Physical Chemistry 9 1.6 Illustrative Examples 10 References 17 2 Fluid Properties 21 2.1 Equations of State 21 2.2 Thermodynamics 25 2.3 Transport Properties 31 References 42 3 Fluid Kinematics 45 3.1 Path to Conservation Equations 46 3.2 System and Control Volume 48 3.3 Stress and Strain Rate 58 3.4 Fluid Strain Rate 59 3.5 Vorticity 68 3.6 Dilatation 69 3.7 Stress Tensor 70 3.8 Stokes Postulates 79 3.9 Transformation from Principal Coordinates 83 3.10 Stokes Hypothesis 88 3.11 Summary 88 4 Conservation Equations 91 4.1 Mass Continuity 93 4.2 Navier–Stokes Equations 97 4.3 Species Diffusion 104 4.4 Species Conservation 108 4.5 Conservation of Energy 114 4.6 Mechanical Energy 123 4.7 Thermal Energy 124 4.8 Ideal Gas and Incompressible Fluid 130 4.9 Conservation Equation Summary 130 4.10 Pressure Filtering 132 4.11 Helmholtz Decomposition 135 4.12 Potential Flow 136 4.13 Vorticity Transport 137 4.14 Mathematical Characteristics 142 4.15 Summary 148 References 148 5 Parallel Flows 151 5.1 Nondimensionalization 152 5.2 Couette and Poiseuille Flows 154 5.3 Hagen–Poiseuille Flow in a Circular Duct 167 5.4 Ducts of Noncircular Cross Section 170 5.5 Hydrodynamic Entry Length 174 5.6 Transient Flow in a Duct 175 5.7 Richardson Annular Overshoot 175 5.8 Stokes Problems 178 5.9 Rotating Shaft in Infinite Media 188 5.10 Graetz Problem 189 References 193 6 Similarity and Local Similarity 195 6.1 Jeffery–Hamel Flow 196 6.2 Planar Wedge Channel 196 6.3 Radial-Flow Reactors 205 6.4 Spherical Flow between Inclined Disks 206 6.5 Radial Flow between Parallel Disks 209 6.6 Flow between Plates with Wall Injection 214 References 224 7 Stagnation Flows 225 7.1 Similarity in Axisymmetric Stagnation Flow 226 7.2 Generalized Steady Axisymmetric Stagnation Flow 228 7.3 Semi-Infinite Domain 232 7.4 Finite-Gap Stagnation Flow 242 7.5 Finite-Gap Numerical Solution 252 7.6 Rotating Disk 255 7.7 Rotating Disk in a Finite Gap 260 7.8 Unified View of Axisymmetric Stagnation Flow 265 7.9 Planar Stagnation Flows 270 7.10 Opposed Flow 273 7.11 Tubular Flows 274 7.12 Stagnation-Flow Chemical Vapor Deposition 280 7.13 Boundary-Layer Bypass 285 References 287 8 Boundary-layer Channel Flow 291 8.1 Scaling Arguments for Boundary Layers 292 8.2 General Setting Boundary-Layer Equations 298 8.3 Boundary Conditions 299 8.4 Computational Solution 300 8.5 Introduction to the Method of Lines 302 8.6 Method-of-Lines Boundary-Layer Algorithm 304 8.7 Von Mises Transformation 308 8.8 Von Mises Formulation as DAEs 311 8.9 Hydrodynamic Entry Length 314 8.10 Physical and von Mises Coordinates 314 8.11 General von Mises Boundary Layer 315 8.12 Limitations 317 8.13 Chemically Reacting Channel Flow 318 References 319 9 Low-dimensional Reactors 323 9.1 Batch Reactors (Homogeneous Mass-Action Kinetics) 324 9.2 Plug-Flow Reactor 327 9.3 Plug Flow with Porous Walls 331 9.4 Plug Flow with Variable Area and Surface Chemistry 333 9.5 Perfectly Stirred Reactors 338 9.6 Transient Stirred Reactors 341 9.7 Stagnation-Flow Catalytic Reactor 345 References 346 10 Thermochemical Properties 347 10.1 Kinetic Theory of Gases 348 10.2 Molecular Energy Levels 349 10.3 Partition Function 353 10.4 Statistical Thermodynamics 359 10.5 Example Calculations 366 References 369 11 Molecular Transport 371 11.1 Introduction to Transport Coefficients 372 11.2 Molecular Interactions 375 11.3 Kinetic Gas Theory of Transport Properties 384 11.4 Rigorous Theory of Transport Properties 391 11.5 Evaluation of Transport Coefficients 399 11.6 Momentum and Energy Fluxes 406 11.7 Species Fluxes 406 11.8 Diffusive Transport Example 413 References 415 12 Mass-action Kinetics 417 12.1 Gibbs Free Energy 418 12.2 Equilibrium Constant 422 12.3 Mass-Action Kinetics 427 12.4 Pressure-Dependent Unimolecular Reactions 433 12.5 Bimolecular Chemical Activation Reactions 438 References 443 13 Reaction Rate Theories 445 13.1 Molecular Collisions 446 13.2 Collision Theory Reaction Rate Expression 453 13.3 Transition-State Theory 457 13.4 Unimolecular Reactions 461 13.5 Bimolecular Chemical Activation Reactions 474 References 480 14 Reaction Mechanisms 481 14.1 Models for Chemistry 482 14.2 Characteristics of Complex Reactions 486 14.3 Mechanism Development 493 14.4 Combustion Chemistry 503 References 518 15 Laminar Flames 521 15.1 Premixed Flat Flame 521 15.2 Premixed Flame Structure 530 15.3 Methane-Air Premixed Flame 534 15.4 Stagnation Flames 534 15.5 Opposed-Flow Diffusion Flames 536 15.6 Premixed Counterflow Flames 539 15.7 Arc-Length Continuation 543 References 545 16 Heterogeneous Chemistry 549 16.1 Taxonomy 550 16.2 Surface Species Naming Conventions 553 16.3 Concentrations within Phases 555 16.4 Surface Reaction Rate Expressions 557 16.5 Thermodynamic Considerations 565 16.6 General Surface Kinetics Formalism 571 16.7 Surface-Coverage Modification of the Rate Expression 573 16.8 Sticking Coefficients 574 16.9 Flux-Matching Conditions at a Surface 576 16.10 Surface Species Governing Equations 577 16.11 Developing Surface Reaction Mechanisms 578 References 587 17 Reactive Porous Media 589 17.1 Introduction 589 17.2 Pore Characterization 591 17.3 Multicomponent Transport 593 17.4 Mass Conservation Equations 597 17.5 Energy Conservation Equations 598 17.6 Tubular Packed-Bed Reactor 600 17.7 Reconstructed Microstructures 603 17.8 Intra-Particle Pore Diffusion 607 References 609 18 Electrochemistry 613 18.1 Electrochemical Reactions 615 18.2 Electrochemical Potentials 618 18.3 Electrochemical Thermodynamics and Reversible Potentials 618 18.4 Electrochemical Kinetics 621 18.5 Electronic and Ionic Species Transport 632 18.6 Modeling Electrochemical Unit Cells 633 18.7 Principles of Composite SOFC Electrodes 641 18.8 SOFC Button-Cell Example 643 18.9 Chemistry and Model Development 647 References 649 A Vector and Tensor Operations 651 A. 1 Vector Algebra 651 A. 2 Unit Vector Algebra 652 A. 3 Unit Vector Derivatives 653 A. 4 Scalar Product 653 A. 5 Vector Product 654 A. 6 Vector Differentiation 654 A. 7 Gradient 654 A. 8 Gradient of a Vector 655 A. 9 Curl of a Vector 656 A. 10 Divergence of a Vector 656 A. 11 Divergence of a Tensor 657 A. 12 Laplacian 658 A. 13 Laplacian of a Vector 658 A. 14 Vector Derivative Identities 660 A. 15 Gauss Divergence Theorem 661 A. 16 Substantial Derivative 661 A.6. 1 Substantial Derivative of a Vector 662 A. 17 Symmetric Tensors 662 A. 18 Stress Tensor and Stress Vector 663 A. 19 Direction Cosines 664 A. 20 Coordinate Transformations 665 A. 21 Principal Axes 667 A. 22 Tensor Invariants 669 A. 23 Matrix Diagonalization 670 B Navier–stokes Equations 671 B. 1 General Vector Form 671 B. 2 Stress Components 672 B. 3 Cartesian Navier–Stokes Equations 674 B. 4 Cartesian Navier–Stokes, Constant Viscosity 675 B. 5 Cylindrical Navier–Stokes Equations 675 B. 6 Cylindrical Navier–Stokes, Constant Viscosity 676 B. 7 Spherical Navier–Stokes Equations 676 B. 8 Spherical Navier–Stokes, Constant viscosity 677 B. 9 Orthogonal Curvilinear Navier–Stokes 678 C Example in General curvilinear coordinates 681 C.1 Governing Equations 681 C.1.1 Limiting Cases 685 d Small Parameter Expansion 687 E Boundary-layer Asymptotic Behavior 691 E. 1 Boundary-Layer Approximation 692 E. 2 A Prototype for Boundary-Layer Behavior 693 F Computational Algorithms 697 F. 1 Differential Equations from Chemical Kinetics 698 F. 2 Stiff Model Problem 698 F. 3 Solution Methods 700 F.3. 1 Explicit Methods 701 F.3. 2 Implicit Methods 704 F. 3 Stiff ODE Software 707 F. 4 Differential-Algebraic Equations 707 F. 5 Solution of Nonlinear Algebraic Equations 708 F.5. 1 Scalar Newton Algorithm 708 F.5. 2 Newton’s Algorithm for Algebraic Systems 709 F.5. 3 Illustration of the Hybrid Method 712 F.5. 4 Steady-State Sensitivity Analysis 713 F. 6 Continuation Procedures 715 F.6. 1 Multiple Steady States 715 F.6. 2 Illustration of Spurious Solutions 715 F. 7 Transient Sensitivity Analysis 717 F. 8 Transient Ignition Example 719 References 719 G MATLAB Examples 721 G. 1 Steady-State Couette–Poiseuille Flow 721 G. 2 Steady Semi-Infinite Stagnation Flow 723 G. 3 Steady Finite-Gap Stagnation Flow 725 G. 4 Transient Stokes Problem 728 G. 5 Graetz Problem 729 G. 6 Channel Boundary Layer Entrance 731 G. 7 Rectangular Channel Friction Factor 735 Index 739

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Book SynopsisThe acronym Laser is derived from Light Amplification by Stimulated Emission of Radiation. With the advent of the ruby laser in 1960, there has been tremendous research activity in developing novel, more versatile and more efficient laser sources or devices, as lasers applications are ubiquitous. Today, lasers are used in many areas of human endeavor and are routinely employed in a host of diverse fields: various branches of engineering, microelectronics, biomedical, medicine, dentistry, surgery, surface modification, to name just a few. In this book (containing 10 chapters) we have focused on application of lasers in adhesion and related areas. The topics covered include: Topographical modification of polymers and metals by laser ablation to create superhydrophobic surfaces. Non-ablative laser surface modification. Laser surface modification to enhance adhesion. Laser surface engineering of materials to modulate their wetting behavior.Table of ContentsPreface xiii Part 1: Laser Surface Modification and Adhesion Enhancement 1 1 Topographical Modification of Polymers and Metals by Laser Ablation to Create Superhydrophobic Surfaces 3Frank L. Palmieri and Christopher J. Wohl 1.1 Introduction 3 1.2 Wetting Theory 6 1.3 Laser Ablation Background 12 1.3.1 Ablation Mechanics 12 1.3.2 Ablation in Metals 13 1.3.3 Ablation in Polymers 16 1.4 Preparation of Superhydrophobic Surfaces by Laser Ablation 18 1.4.1 Hydrophobic Organic Substrates 18 1.4.2 Hydrophilic Organic Substrates 26 1.4.3 Hydrophilic Substrates with Hydrophobic Coatings 32 1.4.4 Hydrophilic Inorganic Substrates 43 1.4.4.1 Metallic substrates 44 1.4.4.2 Silicon substrates 51 1.4.4.3 Ceramic Substrates 55 1.5 Summary 56 References 57 2 Nonablative Laser Surface Modification 69Andy Hooper 2.1 Introduction 69 2.2 Part 1 – Nonablative Laser Skin Photorejuvenation 70 2.2.1 Introduction 70 2.2.2 Nonablative Laser-Based Skin Treatments 72 2.2.3 Review of Nonablative Laser-Based Skin Treatments Based on Laser Type 73 2.2.3.1 Lasers Emitting at 532 nm 73 2.2.3.2 Lasers Emitting at 511, 578, 585, and 600 nm Wavelengths 75 2.2.3.3 Lasers Emitting at 780 nm 76 2.2.3.4 Lasers Emitting at 980 nm 76 2.2.3.5 Lasers Emitting at 1064 nm 76 2.2.3.6 Lasers Emitting at 1320 nm 77 2.2.3.7 Lasers Emitting at 1450 nm 78 2.2.3.8 Lasers Emitting at 1540 nm 78 2.2.3.9 Lasers Emitting at 2940 nm 80 2.2.4 Combined Techniques 81 2.2.5 Conclusions for Part 1 – Nonablative Laser Skin Photorejuvenation 81 2.3 Part 2 –Formation of Micro-/Nano-Structures and LIPSS in Materials by Nonablative Laser Processing 82 2.3.1 Introduction 82 2.3.2 Review of Micro-/Nano-Structures and LIPSS 83 2.3.2.1 Micro-/Nano-Structures and LIPSS Formation in Metals 83 2.3.2.2 Micro-/Mano-Structures and LIPSS Formation in Semiconductors 85 2.3.2.3 Micro-/Nano-Structures and LIPSS Formation in Dielectrics 86 2.3.2.4 Micro-/Nano-Structures and LIPSS Formation in Polymers 86 2.3.2.5 Micro-/Nano-Structures and LIPSS Formation in Multiple Materials 87 2.3.3 Part 2 –Conclusion for Formation of Micro-/Nano-Structures and LIPSS in Materials by Nonablative Laser Processing 87 2.4 Part 3 – Nonablative Laser Surface Modification to Alter the Surface Properties of Materials 87 2.4.1 Introduction 88 2.4.2 Examples of Nonablative Laser Surface Modification to Alter the Surface Properties of Materials 88 2.4.3 Conclusions for Part 3 – Nonablative Laser Surface Modification to Alter Surface Properties 92 2.5 Summary 93 References 94 3 Wettability Characteristics of Laser Surface Engineered Polymers 99D.G. Waugh and J. Lawrence 3.1 Introduction 99 3.2 Lasers for Surface Engineering 101 3.2.1 Infrared Lasers for Surface Engineering 101 3.2.2 Ultraviolet Lasers for Surface Engineering 102 3.2.3 Ultrafast Pulsed Lasers for Surface Engineering 104 3.3 Laser Surface-Engineered Topography 105 3.4 Laser Surface-Engineered Wettability 110 3.5 Summary 116 References 117 4 Laser Surface Modification for Adhesion Enhancement 123Wei-Sheng Lei and Kash Mittal 4.1 Introduction 124 4.1.1 Mechanisms or Theories of Adhesion 124 4.1.2 Methods of Surface Modification for Adhesion Enhancement 126 4.2 Basic Mechanisms of Laser Surface Modification 127 4.2.1 Absorption of Laser Radiation in a Material 128 4.2.1.1 Linear Absorption 129 4.2.1.2 Nonlinear Absorption 129 4.2.2 Photo-Chemical Process 130 4.2.3 Photo-Thermal Process 132 4.2.3.1 Conventional Heat Flow Model 132 4.2.3.2 Two-Temperature Model 135 4.2.3.3 Ablation Rate and Ablation Spot Size 137 4.3 Laser Induced Surface Modification of Metal Substrates to Enhance Adhesion 138 4.3.1 Laser Induced Surface Cleaning and Activation for Adhesion Improvement 138 4.3.2 The Dominant Role of Mechanical Interlocking for Adhesion Improvement 141 4.3.3 Laser Surface Patterning 142 4.3.4 Laser Surface Topography Modification to Enhance Adhesion of Hard Coatings on Metals 145 4.3.5 Laser Surface Modification to Enhance Metal-to-Metal Adhesive Bonding 150 4.3.6 Laser Surface Modification of Metal Substrates to Enhance Adhesion of Polymeric Materials 155 4.4 Laser Induced Surface Modification of Polymers and Composites to Enhance Their Adhesion 158 4.4.1 Adhesion Improvement due to Laser Treatment 159 4.4.2 Changes in Surface Morphology of Laser Treated Surfaces 163 4.4.3 Chemical Modification of Laser Treated Surfaces 164 4.5 Summary 167 References 168 5 Laser Surface Modification in Dentistry: Effect on the Adhesion of Restorative Materials 175Regina Guenka Palma-Dibb, Juliana Jendiroba Faraoni, Walter Raucci-Neto and Alessandro Dibb 5.1 Introduction 175 5.2 Dental Structures 180 5.3 Adhesion of Restorative Materials 185 5.4 Laser Light Interaction with the Dental Substrate 190 5.5 Dental Structure Ablation and Influence on Bond Strength of Restorative Materials 193 5.6 Summary 200 5.7 Prospects 200 References 200 Part 2: Other Applications 209 6 Laser Polymer Welding 211Rolf Klein 6.1 Introduction to Laser Polymer Welding 211 6.2 Theoretical Background 213 6.2.1 Reflection, Transmission and Absorption Behaviors 213 6.2.2 Heat Generation and Dissipation 226 6.2.3 Laser Welding Processes 239 6.3 Factors Affecting Polymer Laser Welding 242 6.3.1 Types of Processes for TTLW 242 6.3.2 Adapting Absorption to Welding Process 250 6.3.3 Design of Joint Geometry 255 6.4 Practical Applications 257 6.5 Testing and Quality Control 261 6.6 Future Prospects 263 6.7 Summary 263 Acknowledgements 263 References 266 7 Laser Based Adhesion Testing Technique to Measure Thin Film-Substrate Interface Toughness 269Soma Sekhar V. Kandula 7.1 Introduction 270 7.2 Modification of Laser Spallation Technique to Measure Thin Film-Substrate Interface Fracture Toughness 275 7.2.1 Sample Preparation 277 7.2.2 Experimental Procedure and Analysis 278 7.3 Parametric Studies 283 7.3.1 Effect of Test Film Thickness 284 7.3.2 Effect of Amplitude of the Stress Pulse 285 7.3.3 Effect of Shape of the Stress Pulse 286 7.3.4 Effect of Thin Film Properties 286 7.3.5 Effect of Thin Film Inertial Layer 288 7.3.6 Effect of Amplitude and Gradient of Residual Stresses on the Thin Film Delamination 289 7.4 Validation of Dynamic Delamination Protocol 290 7.5 Summary 294 References 294 8 Laser Induced Thin Film Debonding for Micro-Device Fabrication Applications 299Wei-Sheng Lei and Zhishui Yu 8.1 Introduction 299 8.2 The Mechanism of Laser Induced Debonding (LID) 301 8.3 Thin Film Patterning by Laser Induced Forward Transfer 306 8.3.1 Background 306 8.3.2 Thin Film Transfer Mechanisms in a LIFT Process 308 8.4 GaN Film Lift-Off for High-Brightness LEDs and High Power Electronics 309 8.4.1 Background 309 8.4.2 The Laser Lift-Off Process 311 8.5 Dielectric Passivation Layer Opening for Interconnect Formation in Crystalline Silicon Solar Cells 313 8.5.1 Background 313 8.5.2 Laser Process for Making Local Contact Openings 314 8.6 Laser Induced Wafer Debonding for Advanced Packaging Applications 316 8.6.1 Background 316 8.6.2 The Laser Induced Wafer Debonding Process 318 8.7 Summary 319 References 320 9 Laser Surface Cleaning: Removal of Hard Thin Ceramic Coatings 325S. Marimuthu, A.M. Kamara, M F Rajemi, D. Whitehead, P. Mativenga and L. Li 9.1 Introduction 326 9.2 Chemical Etching of Hard Thin Coatings 328 9.3 Typical Experimental Set-up for Excimer Laser Removal of Thin Coatings 328 9.4 Experimental Results on Excimer Laser Removal of Thin Coatings 329 9.4.1 Laser Removal of Titanium Nitride from Tungsten Carbide 329 9.4.1.1 Removal of Titanium Nitride from Tungsten Carbide Cutting Insert 329 9.4.1.2 Removal of Titanium Nitride from Tungsten Carbide Micro-Tool 332 9.4.2 Laser Removal of Titanium Aluminium Nitride from Tungsten Carbide 338 9.4.3 Laser Removal of CrTiAlN Coatings from High Speed Steel 345 9.5 Online Monitoring of Laser Coating Removal Process 354 9.5.1 Online Monitoring Using Probe Beam Reflection (PBR) System 355 9.5.2 Online Monitoring Using Laser Plume Emission Spectroscopy 357 9.6 Discussion of Excimer Laser Coating Removal Mechanisms 358 9.7 Finite Element Modelling of Excimer Laser Removal of Thin Coatings 362 9.8 Performance Evaluation of Laser Decoated Mechanical Tool 366 9.8.1 Evaluation of Wear Performance 366 9.8.2 Surface Roughness of Machined Parts 367 9.8.3 Environmental Footprints in Cutting 368 9.8.4 Energy Consumption and Footprints for Laser Decoating 370 9.8.5 Comparison of the Energy Footprints for the Different Steps 371 9.9 Summary 372 Acknowledgments 373 References 373 10 Laser Removal of Particles from Surfaces 379Changho Seo, Hyesung Shin and Dongsik Kim 10.1 Introduction 380 10.2 Dry Laser Cleaning (DLC) 382 10.3 Steam Laser Cleaning (SLC) 386 10.4 Laser Shock Cleaning (LSC) 395 10.5 Novel Laser Cleaning Techniques 400 10.5.1 Matrix Laser Cleaning (MLC) 400 10.5.2 Wet Laser Cleaning (WLC) 401 10.5.3 Wet Laser Shock Cleaning (WLSC) 402 10.5.4 Combination of DLC and LSC 402 10.5.5 Combination of LSC and SLC 402 10.5.6 Laser-Induced Thermocapillary Cleaning 403 10.5.7 Droplet Opto-Hydrodynamic Cleaning (DOC) 403 10.6 Summary 404 Acknowledgements 407 References 408 Index 417

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Book SynopsisThe Ceramic Engineering and Science Proceeding has been published by The American Ceramic Society since 1980. This series contains a collection of papers dealing with issues in both traditional ceramics (i.e. , glass, whitewares, refractories, and porcelain enamel) and advanced ceramics.

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Book SynopsisPresents key concepts and terminology for a multidisciplinary range of topics in petroleum engineering Places oil and gas production in the global energy contextIntroduces all of the key concepts that are needed to understand oil and gas production from exploration through abandonmentReviews fundamental terminology and concepts from geology, geophysics, petrophysics, drilling, production and reservoir engineeringIncludes many worked practical examples within each chapter and exercises at the end of each chapter highlight and reinforce material in the chapterIncludes a solutions manual for academic adoptersTable of ContentsAbout the Authors xiii Preface xv About the Companion Website xvi 1 Introduction 1 1.1 What is Petroleum Engineering? 1 1.1.1 Alternative Energy Opportunities 3 1.1.2 Oil and Gas Units 3 1.1.3 Production Performance Ratios 4 1.1.4 Classification of Oil and Gas 4 1.2 Life Cycle of a Reservoir 6 1.3 Reservoir Management 9 1.3.1 Recovery Efficiency 9 1.4 Petroleum Economics 11 1.4.1 The Price of Oil 14 1.4.2 How Does Oil Price Affect Oil Recovery? 14 1.4.3 How High Can Oil Prices Go? 15 1.5 Petroleum and the Environment 16 1.5.1 Anthropogenic Climate Change 16 1.5.2 Environmental Issues 19 1.6 Activities 20 1.6.1 Further Reading 20 1.6.2 True/False 21 1.6.3 Exercises 21 2 The Future of Energy 23 2.1 Global Oil and Gas Production and Consumption 23 2.2 Resources and Reserves 24 2.2.1 Reserves 27 2.3 Oil and Gas Resources 29 2.3.1 Coal Gas 29 2.3.2 Gas Hydrates 31 2.3.3 Tight Gas Sands, Shale Gas, and Shale Oil 31 2.3.4 Tar Sands 33 2.4 Global Distribution of Oil and Gas Reserves 34 2.5 Peak Oil 36 2.5.1 World Oil Production Rate Peak 37 2.5.2 World Per Capita Oil Production Rate Peak 37 2.6 Future Energy Options 39 2.6.1 Goldilocks Policy for Energy Transition 39 2.7 Activities 42 2.7.1 Further Reading 42 2.7.2 True/False 42 2.7.3 Exercises 42 3 Properties of Reservoir Fluids 45 3.1 Origin 45 3.2 Classification 47 3.3 Definitions 51 3.4 Gas Properties 54 3.5 Oil Properties 55 3.6 Water Properties 60 3.7 Sources of Fluid Data 61 3.7.1 Constant Composition Expansion 61 3.7.2 Differential Liberation 62 3.7.3 Separator Test 62 3.8 Applications of Fluid Properties 63 3.9 Activities 64 3.9.1 Further Reading 64 3.9.2 True/False 64 3.9.3 Exercises 64 4 Properties of Reservoir Rock 67 4.1 Porosity 67 4.1.1 Compressibility of Pore Volume 69 4.1.2 Saturation 70 4.1.3 Volumetric Analysis 71 4.2 Permeability 71 4.2.1 Pressure Dependence of Permeability 73 4.2.2 Superficial Velocity and Interstitial Velocity 74 4.2.3 Radial Flow of Liquids 74 4.2.4 Radial Flow of Gases 75 4.3 Reservoir Heterogeneity and Permeability 76 4.3.1 Parallel Configuration 76 4.3.2 Series Configuration 76 4.3.3 Dykstra–Parsons Coefficient 77 4.4 Directional Permeability 79 4.5 Activities 80 4.5.1 Further Reading 80 4.5.2 True/False 80 4.5.3 Exercises 80 5 Multiphase Flow 83 5.1 Interfacial Tension, Wettability, and Capillary Pressure 83 5.2 Fluid Distribution and Capillary Pressure 86 5.3 Relative Permeability 88 5.4 Mobility and Fractional Flow 90 5.5 One‐dimensional Water-oil Displacement 91 5.6 Well Productivity 95 5.7 Activities 97 5.7.1 Further Reading 97 5.7.2 True/False 97 5.7.3 Exercises 98 6 Petroleum Geology 101 6.1 Geologic History of the Earth 101 6.1.1 Formation of the Rocky Mountains 106 6.2 Rocks and Formations 107 6.2.1 Formations 108 6.3 Sedimentary Basins and Traps 111 6.3.1 Traps 111 6.4 What Do You Need to form a Hydrocarbon Reservoir? 112 6.5 Volumetric Analysis, Recovery Factor, and EUR 113 6.5.1 Volumetric Oil in Place 114 6.5.2 Volumetric Gas in Place 114 6.5.3 Recovery Factor and Estimated Ultimate Recovery 115 6.6 Activities 115 6.6.1 Further Reading 115 6.6.2 True/False 116 6.6.3 Exercises 116 7 Reservoir Geophysics 119 7.1 Seismic Waves 119 7.1.1 Earthquake Magnitude 122 7.2 Acoustic Impedance and Reflection Coefficients 124 7.3 Seismic Resolution 126 7.3.1 Vertical Resolution 126 7.3.2 Lateral Resolution 127 7.3.3 Exploration Geophysics and Reservoir Geophysics 128 7.4 Seismic Data Acquisition, Processing, and Interpretation 129 7.4.1 Data Acquisition 129 7.4.2 Data Processing 130 7.4.3 Data Interpretation 130 7.5 Petroelastic Model 131 7.5.1 IFM Velocities 131 7.5.2 IFM Moduli 132 7.6 Geomechanical Model 133 7.7 Activities 135 7.7.1 Further Reading 135 7.7.2 True/False 135 7.7.3 Exercises 135 8 Drilling 137 8.1 Drilling Rights 137 8.2 Rotary Drilling Rigs 138 8.2.1 Power Systems 139 8.2.2 Hoisting System 141 8.2.3 Rotation System 141 8.2.4 Drill String and Bits 143 8.2.5 Circulation System 146 8.2.6 Well Control System 148 8.3 The Drilling Process 149 8.3.1 Planning 149 8.3.2 Site Preparation 150 8.3.3 Drilling 151 8.3.4 Open‐Hole Logging 152 8.3.5 Setting Production Casing 153 8.4 Types of Wells 155 8.4.1 Well Spacing and Infill Drilling 155 8.4.2 Directional Wells 156 8.4.3 Extended Reach Drilling 158 8.5 Activities 158 8.5.1 Further Reading 158 8.5.2 True/False 158 8.5.3 Exercises 159 9 Well Logging 161 9.1 Logging Environment 161 9.1.1 Wellbore and Formation 162 9.1.2 Open or Cased? 163 9.1.3 Depth of Investigation 164 9.2 Lithology Logs 164 9.2.1 Gamma‐Ray Logs 164 9.2.2 Spontaneous Potential Logs 165 9.2.3 Photoelectric Log 167 9.3 Porosity Logs 167 9.3.1 Density Logs 167 9.3.2 Acoustic Logs 168 9.3.3 Neutron Logs 169 9.4 Resistivity Logs 170 9.5 Other Types of Logs 174 9.5.1 Borehole Imaging 174 9.5.2 Spectral Gamma‐Ray Logs 174 9.5.3 Dipmeter Logs 174 9.6 Log Calibration with Formation Samples 175 9.6.1 Mud Logs 175 9.6.2 Whole Core 175 9.6.3 Sidewall Core 176 9.7 Measurement While Drilling and Logging While Drilling 176 9.8 Reservoir Characterization Issues 177 9.8.1 Well Log Legacy 177 9.8.2 Cutoffs 177 9.8.3 Cross‐Plots 178 9.8.4 Continuity of Formations between Wells 178 9.8.5 Log Suites 179 9.8.6 Scales of Reservoir Information 180 9.9 Activities 182 9.9.1 Further Reading 182 9.9.2 True/False 182 9.9.3 Exercises 182 10 Well Completions 185 10.1 Skin 186 10.2 Production Casing and Liners 188 10.3 Perforating 189 10.4 Acidizing 192 10.5 Hydraulic Fracturing 193 10.5.1 Horizontal Wells 201 10.6 Wellbore and Surface Hardware 202 10.7 Activities 203 10.7.1 Further Reading 203 10.7.2 True/False 203 10.7.3 Exercises 204 11 Upstream Facilities 205 11.1 Onshore Facilities 205 11.2 Flash Calculation for Separators 208 11.3 Pressure Rating for Separators 211 11.4 Single‐Phase Flow in Pipe 213 11.5 Multiphase Flow in Pipe 216 11.5.1 Modeling Multiphase Flow in Pipes 217 11.6 Well Patterns 218 11.6.1 Intelligent Wells and Intelligent Fields 219 11.7 Offshore Facilities 221 11.8 Urban Operations: The Barnett Shale 224 11.9 Activities 225 11.9.1 Further Reading 225 11.9.2 True/False 225 11.9.3 Exercises 225 12 Transient Well Testing 227 12.1 Pressure Transient Testing 227 12.1.1 Flow Regimes 228 12.1.2 Types of Pressure Transient Tests 228 12.2 Oil Well Pressure Transient Testing 229 12.2.1 Pressure Buildup Test 232 12.2.2 Interpreting Pressure Transient Tests 235 12.2.3 Radius of Investigation of a Liquid Well 237 12.3 Gas Well Pressure Transient Testing 237 12.3.1 Diffusivity Equation 238 12.3.2 Pressure Buildup Test in a Gas Well 238 12.3.3 Radius of Investigation 239 12.3.4 Pressure Drawdown Test and the Reservoir Limit Test 240 12.3.5 Rate Transient Analysis 241 12.3.6 Two‐Rate Test 242 12.4 Gas Well Deliverability 242 12.4.1 The SBA Method 244 12.4.2 The LIT Method 245 12.5 Summary of Transient Well Testing 246 12.6 Activities 246 12.6.1 Further Reading 246 12.6.2 True/False 246 12.6.3 Exercises 247 13 Production Performance 249 13.1 Field Performance Data 249 13.1.1 Bubble Mapping 250 13.2 Decline Curve Analysis 251 13.2.1 Alternative DCA Models 253 13.3 Probabilistic DCA 254 13.4 Oil Reservoir Material Balance 256 13.4.1 Undersaturated Oil Reservoir with Water Influx 257 13.4.2 Schilthuis Material Balance Equation 258 13.5 Gas Reservoir Material Balance 261 13.5.1 Depletion Drive Gas Reservoir 262 13.6 Depletion Drive Mechanisms and Recovery Efficiencies 263 13.7 Inflow Performance Relationships 266 13.8 Activities 267 13.8.1 Further Reading 267 13.8.2 True/False 267 13.8.3 Exercises 268 14 Reservoir Performance 271 14.1 Reservoir Flow Simulators 271 14.1.1 Flow Units 272 14.1.2 Reservoir Characterization Using Flow Units 272 14.2 Reservoir Flow Modeling Workflows 274 14.3 Performance of Conventional Oil and Gas Reservoirs 276 14.3.1 Wilmington Field, California: Immiscible Displacement by Water Flooding 277 14.3.2 Prudhoe Bay Field, Alaska: Water Flood, Gas Cycling, and Miscible Gas Injection 278 14.4 Performance of an Unconventional Reservoir 280 14.4.1 Barnett Shale, Texas: Shale Gas Production 280 14.5 Performance of Geothermal Reservoirs 285 14.6 Activities 287 14.6.1 Further Reading 287 14.6.2 True/False 287 14.6.3 Exercises 288 15 Midstream and Downstream Operations 291 15.1 The Midstream Sector 291 15.2 The Downstream Sector: Refineries 294 15.2.1 Separation 295 15.2.2 Conversion 299 15.2.3 Purification 300 15.2.4 Refinery Maintenance 300 15.3 The Downstream Sector: Natural Gas Processing Plants 300 15.4 Sakhalin‐2 Project, Sakhalin Island, Russia 301 15.4.1 History of Sakhalin Island 302 15.4.2 The Sakhalin‐2 Project 306 15.5 Activities 310 15.5.1 Further Reading 310 15.5.2 True/False 310 15.5.3 Exercises 311 Appendix Unit Conversion Factors 313 References 317 Index 327

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Book SynopsisThe Ceramic Engineering and Science Proceeding has been published by The American Ceramic Society since 1980. This series contains a collection of papers dealing with issues in both traditional ceramics (i.e., glass, whitewares, refractories, and porcelain enamel) and advanced ceramics. Topics covered in the area of advanced ceramic include bioceramics, nanomaterials, composites, solid oxide fuel cells, mechanical properties and structural design, advanced ceramic coatings, ceramic armor, porous ceramics, and more.Table of ContentsPreface ix Introduction xi SOLID OXIDE FUEL CELLS Effects of TiO2 Addition on Microstructure and Ionic Conductivity of Gadolinia-Doped Ceria Solid Electrolyte 3M. C. F. Dias and E. N. S. Muccillo Effect of Specific Surface Area and Particle Size Distribution on the Densification of Gadolinium Doped Ceria 13K. Paciejewska, A. Weber, S. Kühn, and M. Kleber Study on Sintering and Stability Issues of BaZr0.1Ce0.7Y0.1Yb0.1O3-Electrolyte for SOFCs 21Armin Vahid Mohammadi and Zhe Cheng Sintering, Mechanical, Electrical and Oxidation Properties of Ceramic Intermetallic TiC-Ti3Al Composites from Nano-TiC Particles 31Zhezhen Fu, Kanchan Mondal, and Rasit Koc Characteristics of Protective LSM Coatings on Cr-Contained Steels used as Metallic Interconnectors of Intermediated Temperature Solid Oxide Fuel Cells 45Chun-Liang Chang, Chang-sing Hwang, Chun-Huang Tsai, Sheng-Fu Yang, Wei-Ja Shong, Zong-Yang Jhuang-Shie, and Te-Jung Daron Huang Electrical and Microstructural Evolutions of La0.67Sr0.33MnO3 Coated Ferritic Stainless Steels after Long-Term Aging at 800°C 57Chien-Kuo Liu, Peng Yang, Wei-Ja Shong, Ruey-Yi Lee, and Jin-Yu Wu Structural and Electrochemical Performance Stability of Perovskite–Fluorite Composite for High Temperature Electrochemical Devices 67Sapna Gupta and Prabhakar Singh Durability of Lanthanum Strontium Cobalt Ferrite ((La0.60Sr0.40)0.95(Co0.20Fe0.80)O3-x) Cathodes in CO2 and H2O Containing Air 75Boxun Hu, Manoj K. Mahapatra, Vinit Sharma, Rampi Ramprasad, Nguyen Minh, Scott Misture, and Prabhakar Singh Fabrication of the Anode-Supported Solid Oxide Fuel Cell with Composite Cathodes and the Performance Evaluation upon Long-Term Operation 83Tai-Nan Lin, Yang-Chuang Chang, Maw-Chwain Lee, and Ruey-yi Lee Development of Microtubular Solid Oxide Fuel Cells using Hydrocarbon Fuels 93Hirofumi Sumi, Hiroyuki Shimada, Toshiaki Yamaguchi, Koichi Hamamoto, Toshio Suzuki, and Yoshinobu Fujishiro Highly Efficient Solid Oxide Electrolyzer and Sabatier System 105Viswanathan Venkateswaran, Tim Curry, Christie Iacomini, and John Olenick SINGLE CRYSTALLINE MATERIALS FOR ELECTRICAL AND OPTICAL APPLICATIONS The Effects of Excess Silicon and Carbon in SiC Source Materials on SiC Single Crystal Growth in Physical Vapor Transport Method 117Tatsuo Fujimoto, Masashi Nakabayashi, Hiroshi Tsuge, Masakazu Katsuno, Shinya Sato, Shoji Uhsio, Komomo Tani, Hirokastu Yashiro, Hosei Hirano, and Takayuki Yano Recent Progress of GaN Substrates Manufactured by VAS Method 129Takehiro Yoshida, Takayuki Suzuki, Toshio Kitamura, Yukio Abe, Hajime Fujikura, Masatomo Shibata, and Toshiya Saito Coilable Single Crystal Fibers of Doped-YAG for High Power Applications 139B. Ponting, E. Gebremichael, R. Magana, and G. Maxwell Hydrothermal Crystal Growth and Applications 151M. Prakasam, O. Viraphong, O. Cambon, and A. Largeteau Reactive Atmospheres for Oxide Crystal Growth 157Detlef Klimm, Steffen Ganschow, Zbigniew Galazka, Rainer Bertram, Detlev Schulz, and Reinhard Uecker Discussion on Polycrystals over Single Crystals for Optical Devices 169Mythili Prakasam and Alain Largeteau Terahertz Time-Domain Spectroscopy Application to Non-Destructive Quality Evaluation of Industrial Crystalline Materials 177S. Nishizawa, T. Nagashima, M. W. Takeda, and K. Shimamura Author Index 187

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Book SynopsisThe Ceramic Engineering and Science Proceeding has been published by The American Ceramic Society since 1980. This series contains a collection of papers dealing with issues in both traditional ceramics (i.e., glass, whitewares, refractories, and porcelain enamel) and advanced ceramics. Topics covered in the area of advanced ceramic include bioceramics, nanomaterials, composites, solid oxide fuel cells, mechanical properties and structural design, advanced ceramic coatings, ceramic armor, porous ceramics, and more.Table of ContentsPreface vii Introduction ix Ceramics and Composites for Sustainable Nuclear and Fusion Energy Hoop Tensile Strength of CMC Tubes for LWRs Applications Using Internal Pressurization via Elastomeric Insert: New ASTM Method 3Michael G. Jenkins, Jonathan A. Salem, and Janine Gallego Properties of Al2O3–CaO Glass Joints of Silicon Carbide Tubes 11M. Gentile and T. Abram Corrosion-Resistant Ternary Carbides for use in Heavy Liquid Metal Coolants 19K. Lambrinou, T. Lapauw, A. Jianu, A. Weisenburger, J. Ejenstam, P. Szakálos, J. Wallenius, E. Ström, K. Vanmeensel, and J. Vleugels Development of Accident Tolerant SiC/SiC Composite for Nuclear Reactor Channel Box 35Shoko Suyama, Masaru Ukai, Masayuki Uchihashi, Hideaki Heki, Satoko Tajima, Kazunari Okonogi, and Kazuo Kakiuchi Thermal Diffusivity Measurement of Curved Samples using the Flash Method 43J. Zhang, H.E. Khalifa, C. Deck, J. Sheeder, and C. A. Back Ceramics for Energy Generation, Conversion, and Rechargeable Energy Storage Glass Ceramic Separators for Room Temperature Operating Sodium Batteries 59D. Wagner, A. Rost, J. Schilm, M. Fritsch, M. Kusnezoff, and A. Michaelis Avenue towards the Development of New Nanostructured Composite Cathode Materials for Lithium-Ion Batteries 69Nina Kosova Comparative Study of Polysulfide Encapsulation in the Different Carbons Performed by Analytical Tools 85Manu U. M. Patel and Robert Dominko Performance Study of Li-Ion Battery Electrodes Dried using Inline Microwave Hybrid System 101Ramesh D. Peelamedu and Donald A. Seccombe, Jr. Ceramic Materials and Processing for Photonics and Energy Copper Clad Ultra-Thin Flexible Ceramic Substrate for High Power Electronics 119John A. Olenick, Kathleen Olenick, and John Andresakis Roll-to-Roll Ultrathin Flexible Ceramic for Cost Effective Coating 131John A. Olenick, Viswanathan Venkateswaran, and Kathleen Olenick Nanomaterials for Energy Conversion—The Synthesis of Highly Crystalline Ytterbium (III) Fluoride Nanoparticles from Ionic Liquids 137Chantal Lorbeer and Anja-Verena Mudring Author Index 149

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Book SynopsisThe Ceramic Engineering and Science Proceeding has been published by The American Ceramic Society since 1980. This series contains a collection of papers dealing with issues in both traditional ceramics (i.e., glass, whitewares, refractories, and porcelain enamel) and advanced ceramics. Topics covered in the area of advanced ceramic include bioceramics, nanomaterials, composites, solid oxide fuel cells, mechanical properties and structural design, advanced ceramic coatings, ceramic armor, porous ceramics, and more.Table of ContentsPreface ix Introduction xi GEOPOLYMERS AND CHEMICALLY BONDED CERAMICS Properties of Granite Powder Reinforced Potassium Geopolymer 3Daniel S. Roper, Gregory P. Kutyla, and Waltraud M. Kriven Ceramic Felt Reinforced Geopolymer Composites 11Elias C. Koehler and Waltraud M. Kriven Ammonia-Borane Geopolymer (AB-G) Composite 21Lars Schomborg, Zeina Assi, J. Christian Buhl, Claus H. Rüscher, and Michael Wark Monitoring the Structural Evolution during Geopolymer Formation by 27Al NMR 37Ameni Gharzouni, Emmanuel Joussein, Isabel Sobrados, Jesus Sanz, Samir Baklouti, Basma Samet, and Sylvie Rossignol Recycled Geopolymer on New Formulations 49N. Essaidi, L. Vidal, F.Gouny, E. Joussein, and S. Rossignol Impact of Alkaline Solution and Curing Temperature on Microstructure and Mechanical Properties of Alkali-Activated Blast Furnace Slag 61Elodie Prud’homme, Jean Ambroise, and Marie Michel Long-Term Development of Mechanical Strengths of Alkali-Activated Metakaolin, Slag, Fly Ash, and Blends 77F. Jirasit, C. H. Rüscher, L. Lohaus, and P. Chindaprasirt Preparation of Geopolymer-Type Mortar and “Light-Weight Concrete” from Copper Floatation Waste and Coal Combustion By Products 89J. Temuujin, A. Minjigmaa, B. Davaabal, Ts. Zolzaya and U. Bayarzul, Ts.Jadambaa, and C. H. Rüscher Portland Cement with Luffa Fibers 103H. A. Colorado, S. A. Colorado, and R. Buitrago-Sierra VIRTUAL MATERIALS (COMPUTATIONAL) DESIGN AND CERAMIC GENOME Two-Phase Nanocrystalline/Amorphous Simulations of Anisotropic Grain Growth using Q-State Monte-Carlo 115J. B. Allen First Principles Calculations of Dopant Effects in Boron Suboxide 131J. S. Dunn, A. B. Rahane, and Vijay Kumar Composition Dependent Hardness of Covalent Solid Solutions and Its Electronic Structure Origin 143Qing-Miao Hu, Rui Yang, Börje Johansson, and Levente Vitos Experimental and Numerical Determination of the Elastic Moduli of Freeze Cast MMC with Different Lamellae Orientation 153Matthias Merzkirch, Yuri Sinchuk, Kay André Weidenmann, and Romana Piat Doping of CeO2 as a Tunable Buffer Layer for Coated Superconductors: A DFT Study of Mechanical and Electronic Properties 169Danny E. P. Vanpoucke Quantitative Analysis of (La0.8Sr0.2)0.98MnO3± Electronic Conductivity using CALPHAD Approach 179Shadi Darvish, Surendra K, Saxena, and Yu Zhong ADVANCED CERAMIC COATINGS The Effects of Ni3Al Binder Content on the Electrochemical Response of TiC-Ni3Al Cermets 193M. B. Holmes, A. Ibrahim, G. J. Kipouros, Z. N. Farhat, and K. P. Plucknett A Study of a NiAl Bondcoat Deposited onto CMSX-4 Superalloy for Thermal Barrier Applications 203A. D. Chandio, X. Zhao, Y. Chen, M. Bai, and P. Xiao Mechanical Properties of Air Plasma Sprayed Environmental Barrier Coating (EBC) Systems: Preliminary Assessments 219Bradley T. Richards, Dongming Zhu, Louis J. Ghosn, and Haydn N. G. Wadley Iron-Copper Nitride Thin Films Fabricated by Sputtering 239Xingwu Wang, James P. Parry, Hrishikesh Kamat, Ruikun Pan, and Hao Zeng MATERIALS FOR EXTREME ENVIRONMENTS: ULTRAHIGH TEMPERATURE CERAMICS AND NANOLAMINATED TERNARY CARBIDES AND NITRIDES Influence of Nitrogen Pressure on SHS Synthesis of Ti2AlN Powders 253L. Chlubny, J. Lis, and M. M. Buko Ultra High Temperature Ceramic Coatings for Environmental Protection of Cf/SiC Composites 261Franziska Uhlmann, Christian Wilhelmi, Steffen Beyer, Stephan Schmidt-Wimmer, and Stefan Laure MATERIALS DIAGNOSTICS AND STRUCTURAL HEALTH MONITORING OF CERAMIC COMPONENTS AND SYSTEMS Nanomonitoring of Ceramic Surface 275V. A. Lapina, P. P. Pershukevich, T. A. Pavich, S. B. Bushuk, and J. Opitz Semi-Automated Inspection Unit for Ceramics 283Christian Wolf, Andreas Lehmann, and Gregor Unglaube ADVANCED MATERIALS AND INNOVATIVE PROCESSING FOR THE INDUSTRIAL ROOT TECHNOLOGY Modelling of Fluid Flow in Tape Casting of Thin Ceramics: Analytical Approaches and Numerical Investigations 291Masoud Jabbari and Jesper Hattel 2ND EUROPEAN-USA ENGINEERING CERAMICS SUMMIT AND 4TH GLOBAL YOUNG INVESTIGATORS FORUM Wettability and Reactivity of Y2O3 with Liquid Nickel and Its Alloys 309N. Sobczak, R.M. Purgert, R. Asthana, J.J. Sobczak, M. Homa, R. Nowak, G. Bruzda, A. Siewiorek, and Z. Pirowski Computational Materials Science: Where Theory Meets Experiments 323Danny E. P. Vanpoucke Author Index 335

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Book SynopsisA practical approach to chemical reaction kineticsfrom basic concepts to laboratory methodsfeaturing numerous real-world examples and case studies This book focuses on fundamental aspects of reaction kinetics with an emphasis on mathematical methods for analyzing experimental data and interpreting results. It describes basic concepts of reaction kinetics, parameters for measuring the progress of chemical reactions, variables that affect reaction rates, and ideal reactor performance. Mathematical methods for determining reaction kinetic parameters are described in detail with the help of real-world examples and fully-worked step-by-step solutions. Both analytical and numerical solutions are exemplified.The book begins with an introduction to the basic concepts of stoichiometry, thermodynamics, and chemical kinetics. This is followed by chapters featuring in-depth discussions of reaction kinetics; methods for studying irreversible reactions with one, two and Table of ContentsAbout the Author xi Preface xiii 1 Fundamentals of Chemical Reaction Kinetics 1 1.1 Concepts of Stoichiometry 1 1.1.1 Stoichiometric Number and Coefficient 1 1.1.2 Molecularity 2 1.1.3 Reaction Extent 3 1.1.4 Molar Conversion 4 1.1.5 Types of Feed Composition in a Chemical Reaction 5 1.1.6 Limiting Reactant 6 1.1.7 Molar Balance in a Chemical Reaction 7 1.1.8 Relationship between Conversion and Physical Properties of the Reacting System 8 1.2 Reacting Systems 11 1.2.1 Mole Fraction, Weight Fraction and Molar Concentration 11 1.2.2 Partial Pressure 13 1.2.3 Isothermal Systems at Constant Density 13 1.2.3.1 Relationship between Partial Pressure (pA) and Conversion (xA) 16 1.2.3.2 Relationship between Partial Pressure (pA) and Total Pressure (P) 16 1.2.3.3 Relationship between Molar Concentration (CA) and Total Pressure (P) 16 1.2.4 Isothermal Systems at Variable Density 18 1.2.5 General Case of Reacting Systems 22 1.2.6 Kinetic Point of View of the Chemical Equilibrium 22 1.3 Concepts of Chemical Kinetics 24 1.3.1 Rate of Homogeneous Reactions 24 1.3.2 Power Law 26 1.3.2.1 Relationship between kp and kc 27 1.3.2.2 Units of kc and kp 27 1.3.3 Elemental and Non-elemental Reactions 29 1.3.4 Comments on the Concepts of Molecularity and Reaction Order 30 1.3.5 Dependency of k with Temperature 30 1.3.5.1 Arrhenius Equation 30 1.3.5.2 Frequency Factor and Activation Energy 32 1.3.5.3 Evaluation of the Parameters of the Arrhenius Equation 32 1.3.5.4 Modified Arrhenius Equation 42 1.4 Description of Ideal Reactors 43 1.4.1 Batch Reactors 43 1.4.1.1 Modes of Operation 44 1.4.1.2 Data Collection 46 1.4.1.3 Mass Balance 48 1.4.2 Continuous Reactors 49 1.4.2.1 Space–Time and Space–Velocity 50 1.4.2.2 Plug Flow Reactor 50 1.4.2.3 Continuous Stirred Tank Reactor 52 2 Irreversible Reactions of One Component 55 2.1 Integral Method 56 2.1.1 Reactions of Zero Order 58 2.1.2 Reactions of the First Order 59 2.1.3 Reaction of the Second Order 61 2.1.4 Reactions of the nth Order 64 2.2 Differential Method 69 2.2.1 Numerical Differentiation 71 2.2.1.1 Method of Approaching the Derivatives (−dCA/dt) to (ΔCA/Δt) or (dxA/dt) to (ΔxA/Δt) 71 2.2.1.2 Method of Finite Differences 72 2.2.1.3 Method of a Polynomial of the nth Order 74 2.2.2 Graphical Differentiation 74 2.2.2.1 Method of Area Compensation 74 2.2.2.2 Method of Approaching the Derivative (−dCA/dt) to (ΔCA/Δt) 76 2.2.2.3 Method of Finite Differences 77 2.2.2.4 Method of a Polynomial of the nth Order 78 2.2.2.5 Method of Area Compensation 80 2.2.2.6 Summary of Results 82 2.3 Method of Total Pressure 83 2.3.1 Reactions of Zero Order 84 2.3.2 Reactions of the First Order 85 2.3.3 Reactions of the Second Order 85 2.3.4 Reactions of the nth Order 86 2.3.5 Differential Method with Data of Total Pressure 88 2.4 Method of the Half-Life Time 91 2.4.1 Reactions of Zero Order 92 2.4.2 Reactions of the First Order 92 2.4.3 Reaction of the Second Order 93 2.4.4 Reaction of the nth Order 93 2.4.5 Direct Method to Calculate k and n with Data of t1/2 95 2.4.6 Extension of the Method of Half-Life Time (t1/2) to Any Fractional Life Time (t1/m) 97 2.4.7 Calculation of Activation Energy with Data of Half-Life Time 97 2.4.8 Some Observations of the Method of Half-Life Time 99 2.4.8.1 Calculation of n with Two Data of t1/2Measured with Different CAo 99 2.4.8.2 Generalization of the Method of Half-Life Time for Any Reaction Order 101 3 Irreversible Reactions with Two or Three Components 103 3.1 Irreversible Reactions with Two Components 103 3.1.1 Integral Method 103 3.1.1.1 Method of Stoichiometric Feed Composition 104 3.1.1.2 Method of Non-stoichiometric Feed Composition 109 3.1.1.3 Method of a Reactant in Excess 117 3.1.2 Differential Method 120 3.1.2.1 Stoichiometric Feed Composition 120 3.1.2.2 Feed Composition with a Reactant in Excess 120 3.1.2.3 Non-stoichiometric Feed Compositions 121 3.1.3 Method of Initial Reaction Rates 123 3.2 Irreversible Reactions between Three Components 127 3.2.1 Case 1: Stoichiometric Feed Composition 127 3.2.2 Case 2: Non-stoichiometric Feed Composition 129 3.2.3 Case 3: Feed Composition with One Reactant in Excess 130 3.2.4 Case 4: Feed Composition with Two Reactants in Excess 131 4 Reversible Reactions 135 4.1 Reversible Reactions of First Order 135 4.2 Reversible Reactions of Second Order 139 4.3 Reversible Reactions with Combined Orders 146 5 Complex Reactions 153 5.1 Yield and Selectivity 153 5.2 Simultaneous or Parallel Irreversible Reactions 155 5.2.1 Simultaneous Reactions with the Same Order 155 5.2.1.1 Case 1: Reactions with Only One Reactant 155 5.2.1.2 Case 2: Reactions with Two Reactants 161 5.2.2 Simultaneous Reactions with Combined Orders 163 5.2.2.1 Integral Method 165 5.2.2.2 Differential Method 166 5.3 Consecutive or In-Series Irreversible Reactions 167 5.3.1 Consecutive Reactions with the Same Order 167 5.3.1.1 Calculation of CR max and t∗ 171 5.3.1.2 Calculation of CR max and t∗ for k1= k2 172 5.3.2 Consecutive Reactions with Combined Orders 174 6 Special Topics in Kinetic Modelling 179 6.1 Data Reconciliation 180 6.1.1 Data Reconciliation Method 181 6.1.2 Results and Discussion 182 6.1.2.1 Source of Data 182 6.1.2.2 Global Mass Balances 185 6.1.2.3 Outlier Determination 187 6.1.2.4 Data Reconciliation 187 6.1.2.5 Analysis of Results 189 6.1.3 Conclusions 195 6.2 Methodology for Sensitivity Analysis of Parameters 196 6.2.1 Description of the Method 198 6.2.1.1 Initialization of Parameters 199 6.2.1.2 Non-linear Parameter Estimation 201 6.2.1.3 Sensitivity Analysis 201 6.2.1.4 Residual Analysis 202 6.2.2 Results and Discussion 202 6.2.2.1 Experimental Data and the Reaction Rate Model from the Literature 202 6.2.2.2 Initialization of Parameters 204 6.2.2.3 Results of Non-linear Estimation 206 6.2.2.4 Sensitivity Analysis 207 6.2.2.5 Analysis of Residuals 210 6.2.3 Conclusions 210 6.3 Methods for Determining Rate Coefficients in Enzymatic Catalysed Reactions 211 6.3.1 The Michaelis–Menten Model 213 6.3.1.1 Origin 213 6.3.1.2 Development of the Model 213 6.3.1.3 Importance of Vmax and Km 214 6.3.2 Methods to Determine the Rate Coefficients of the Michaelis–Menten Equation 214 6.3.2.1 Linear Regression 214 6.3.2.2 Graphic Method 215 6.3.2.3 Integral Method 215 6.3.2.4 Non-linear Regression 216 6.3.3 Application of the Methods 217 6.3.3.1 Experimental Data 217 6.3.3.2 Calculation of Kinetic Parameters 220 6.3.4 Discussion of Results 222 6.3.5 Conclusions 225 6.4 A Simple Method for Estimating Gasoline, Gas and Coke Yields in FCC Processes 226 6.4.1 Introduction 226 6.4.2 Methodology 227 6.4.2.1 Choosing the Kinetic Models 227 6.4.2.2 Reaction Kinetics 228 6.4.2.3 Estimation of Kinetic Parameters 229 6.4.2.4 Evaluation of Products Yields 230 6.4.2.5 Advantages and Limitations of the Methodology 230 6.4.3 Results and Discussion 231 6.4.4 Conclusions 234 6.5 Estimation of Activation Energies during Hydrodesulphurization of Middle Distillates 234 6.5.1 Introduction 234 6.5.2 Experiments 235 6.5.3 Results and Discussion 236 6.5.3.1 Experimental Results 236 6.5.3.2 Estimation of Kinetic Parameters 237 6.5.3.3 Effect of Feed Properties on Kinetic Parameters 240 6.5.4 Conclusions 241 Problems 243 Nomenclature 273 References 277 Index 283

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Book SynopsisThe first book devoted to a critically important aspect of disaster planning, management, and mitigation Technology and Emergency Management, Second Edition describes best practices for technology use in emergency planning, response, recovery, and mitigation. It also describes the key elements that must be in place for technology to enhance the emergency management process. The tools, resources, and strategies discussed have been applied by organizations worldwide tasked with planning for and managing every variety of natural and man-made hazard and disaster.Illustrative case studies based on their experiences appear throughout the book. This new addition of the critically acclaimed guide has been fully updated and expanded to reflect significant developments occurring in the field over the past decade. It features in-depth coverage of major advances in GIS technologies, including the development of mapping tools and high-resolution remote sensing imagingTable of ContentsConcept xiii About the Author xiv List of Contributors xv About the Companion Website xvi 1 The Need for Technology in Emergency Management 1 Introduction 2 1.1 Technology and Disaster Management 2 1.1.1 Focus on Current and Emerging Technology 3 1.2 Technology as a Management Tool 4 1.2.1 Response to Complex Disaster Events 5 1.2.2 Ease of Use of Technology 5 1.3 Using Technologies 6 1.3.1 Technology in a Changing Environment 8 1.3.2 Examples of Technology 8 1.3.3 Communicate Quickly 8 1.3.4 Develop a Better Understanding of Hazards 9 1.3.5 Improve Response 9 1.3.6 Increase Coordination 9 1.3.7 Improve Efficiency 9 1.3.8 Training 9 1.4 Completing a Needs Assessment 10 1.4.1 Nature of a Needs Assessment 10 1.4.2 Steps to Complete a Needs Assessment 11 1.4.3 Implementing the Needs Assessment 12 1.4.4 Impacts of Implementing Innovation 12 Summary 14 Key Terms 14 Assess Your Understanding 14 References 15 2 Computer Networks and Emergency Management 17 Introduction 18 2.1 What Is a Network? 19 2.2 Types of Networks 19 2.2.1 Local Area Network 19 2.2.2 Metropolitan Area Network 20 2.2.3 Wide Area Network 20 2.2.4 Personal Area Network 21 2.3 The Internet 21 2.4 Communication Technologies 24 2.4.1 Wired Network Technologies 24 2.4.2 Long‐Range Wireless Network Technologies 27 2.4.3 Short‐Range Wireless Network Technologies 30 2.5 The Internet and Emergency Management 32 2.6 IoT and Emergency Management 35 Summary 38 Key Terms 38 Assess Your Understanding 40 References 40 3 Cyber Security.42 Introduction 43 3.1 Sources of Attacks 45 3.2 Attack Vectors 46 3.2.1 Vulnerabilities 46 3.2.2 Phishing 46 3.2.3 Stolen Credentials 47 3.2.4 Web Applications 47 3.2.5 Point of Sale Intrusions 48 3.2.6 Payment Card Skimmers 49 3.2.7 Insider and Privilege Misuse 49 3.2.8 Physical Theft and Loss 49 3.2.9 Denial of Service Attacks 49 3.3 Overview of Malware 49 3.3.1 Malware Propagation 50 3.3.2 Malware Payload 51 3.4 Securing Cyber Systems 52 3.5 Securing Data 54 3.6 Cyber Security Attack Recovery 56 Summary 57 Key Terms 57 Assess Your Understanding 59 References 59 4 Social Media and Emergency Management 61 Introduction 62 4.1 Situational Awareness, Emergency Communications, and the Public Realm 62 4.2 What Is Social Media? 64 4.2.1 The Birth of Web 2.0 64 4.3 Types of Social Media Used in Disasters 65 4.4 Mass Alert Systems 67 4.5 Mass Media and Social Media Use in Virginia Tech Shooting Response 67 4.5.1 Information Communication Technologies 69 4.6 What Is a Disaster? 69 4.7 Usage Patterns of Social Media Over Time 70 4.8 Social Media’s Growth and the Role of Traditional Sources 73 4.8.1 Role of Social Media in Disasters 74 4.8.2 Use of Social Media by People Affected by Crisis 74 4.9 Use of Social Media for Preparedness and Planning 74 4.9.1 Expansion of Communication Networks 75 4.10 Use of Social Media Before and During Mass Emergencies 75 4.10.1 Emergency Managers’ Use of Social Media in Response 76 4.10.2 Emergency Managers in Listening Mode 76 4.10.3 Managing the Use of Twitter or Facebook 76 4.10.4 Information‐Vetting Dynamics 76 4.10.5 Building Resiliency 77 4.10.6 Changing Nature of Social Behaviors 78 4.11 Issues Arising from the Use of Social Media by Emergency Managers During Events 81 4.11.1 Changing Role of PIO 81 4.12 Using Social Media to Establish Information on Damages and Recovery 81 4.12.1 Evolving Networks 82 4.12.2 Expanding Information Relevant to a Specific Event 82 4.12.3 Expanded Communication Benefits 83 4.13 The Advantages and Fall backs of Geo targeting 83 4.14 Social Media Companies’ Contribution to Emergency Response 84 4.14.1 Information Dissemination and Feedback 84 4.15 Concerns About and Limitations of Social Media Usage in Disasters 85 4.15.1 Misleading Information 85 4.15.2 Dependable Networks 85 4.15.3 Reliable Information Sources 86 4.15.4 Communicating with a Broad Audience 86 4.15.5 Managing a Large Quantity of Data 86 4.16 The Future of Social Media in Disasters 87 4.16.1 New Role for the Public in a Crisis 87 4.16.2 Dynamic Nature of Social Media 87 4.16.3 Social Media as a Valuable Resource 88 4.16.4 Self‐correcting Nature of Social Media 88 4.16.5 Accuracy of Information 88 4.16.6 Threats of Technology Failure 88 4.16.7 Case Example: Crowd funding and Remote Emergency Response: 2010 Haitian Earthquake as a Case Study 89 4.16.8 Examining the Use of Social Media in Haiti 90 4.17 Looking Forward 91 Key Terms 91 Assess Your Understanding 93 References 94 5 Geospatial Technologies and Emergency Management 97 Introduction 98 5.1 Geospatial Technologies and Emergency Management 99 5.1.1 Elements of GT 99 5.1.2 Use of GT to Answer Questions in Emergency Management 100 5.2 GT Across the Human–Hazard Interface 100 5.2.1 Our People 100 5.2.2 Limitations of Census Data 101 5.3 Our Resources 104 5.3.1 Understanding Critical Infrastructure 104 5.3.2 Understanding Critical Social Infrastructure 105 5.3.3 Resources of Social Importance 106 5.3.4 Spatial Video Geo narrative 107 5.4 Understanding Our Hazards 108 5.4.1 Natural Hazards Casualties in the United States 108 5.4.2 Hazard Zonation 109 5.4.3 Our Human–Hazard Interface 110 5.4.4 Understanding Overlays and Buffers 110 5.5 Dissemination and Hazard Communication 112 5.5.1 Contribution of Google Earth 113 5.6 Summary 113 5.7 Conclusions 115 Key Terms 116 Assess Your Understanding 117 References 117 6 Direct and Remote Sensing Systems: Describing and Detecting Hazards 120 Introduction 121 6.1 Data Collection 121 6.2 Weather Stations 124 6.2.1 Weather Station Data 125 6.2.2 Weather Station Networks 126 6.2.3 Geospatial Multi‐agency Coordination Wildfire Application 127 6.3 Water Data Sensors 128 6.3.1 Flood Warning Systems for Local Communities 128 6.3.2 Rain and Stream Gauges 130 6.3.3 How a USGS Stream Gauge Works 130 6.3.4 The USGS Stream Gaging Program 131 6.3.5 Using USGS Stream‐flow Data for Emergency Management 131 6.4 Air Sensors 132 6.4.1 Outdoor Air Quality Sensors 132 6.4.2 Chemical Sensors 133 6.5 Evaluating the Technology133 6.6 Remote Sensing 134 6.6.1 An Overview of Remote Sensing 135 6.6.2 Optical Satellite Remote Sensing 136 6.6.3 Satellite Remote Sensing of Weather 145 6.6.4 Radar Imaging 147 6.6.5 Manned and Unmanned Airborne Remote Sensing 147 6.7 Using and Assessing Data 150 6.8 Trends in Remote and Direct Sensing Technology 151 Summary 151 Key Terms 152 Online Resources 154 Assess Your Understanding 155 References155 7 Emergency Management Decision Support Systems: Using Data to Manage Disasters 157 Introduction 158 7.1 Emergency Management Information Systems and Networks 158 7.2 Evaluating Information Systems 161 7.2.1 Quality 161 7.2.2 Timeliness 161 7.2.3 Completeness 162 7.2.4 Performance 162 7.3 Federal, State, and Local Information Systems 163 7.3.1 Management Information Systems 163 7.3.2 The National Emergency Management Information System 163 7.3.3 Computer Aided Management of Emergency Operations 164 7.4 Using Data 165 7.4.1 Databases 166 7.4.2 Data Dictionary (Meta‐data) 166 7.5 Evaluating Databases 168 7.6 Using Emergency Management Databases 169 7.6.1 HAZUS‐MH Datasets 171 7.7 Management Roles in Decision Support Systems 171 7.8 Obtaining Data from Public Federal Data Sources 172 7.9 The Future of Decision Support Systems: The Intelligent Community 173 Summary 174 Key Terms 174 Assess Your Understanding 174 References 175 8 Warning Systems: Alerting the Public to Danger 177 Introduction 178 8.1 Warning Systems 178 8.1.1 Key Information 178 8.1.2 Key Components of Warning Systems 178 8.1.3 Warning Subsystems 179 8.2 Detection and Management 180 8.2.1 Case Study: Detection at aLocal Level 180 8.2.2 National Weather Service 182 8.2.3 Case Study: Detection at a National Level 184 8.3 Issuing Warnings 185 8.3.1 Technical Issues 185 8.3.2 Organizational Issues 185 8.3.3 Societal Issues 187 8.4 Types of Warning Systems 187 8.4.1 Sirens 188 8.4.2 The Emergency Alert System 188 8.4.3 Phone Alert Systems: Reverse 911 190 8.4.4 Disadvantages of Phone Notification Systems 190 8.4.5 Communicating with Those with Disabilities 190 8.4.6 Barriers to Warnings 191 8.4.7 Case Example: A Nuclear Disaster 191 8.5 Response 193 8.5.1 Case Study: Response to Hurricane Katrina 194 Summary 194 Key Terms 195 AssessYourUnderstanding195 References195 9 Hazards Analysis and Modeling: Predicting the Impact of Disasters 197 Introduction 198 9.1 Modeling and Emergency Management 198 9.1.1 The Technology behind Modeling 199 9.1.2 Mathematical Models 201 9.1.3 Understanding the Results of Modeling 202 9.1.4 Fast Exchange of Model Results to Users 203 9.2 Using a Hurricane Model (SLOSH) 203 9.2.1 SLOSH for Planning, Response, Recovery, and Mitigation 205 9.2.2 SLOSH Display Program 206 9.2.3 Strengths of SLOSH2 06 9.2.4 Limitations of SLOSH 206 9.2.5 Saffir–Simps on Scale 208 9.3 Using the ALOHA Chemical Dispersion Model 209 9.3.1 How ALOHA Works 210 9.3.2 Model Outputs 210 9.3.3 Threat Zone Estimates and Threat at a Point 210 9.3.4 Strengths of ALOHA 211 9.3.5 Limitations of ALOHA212 9.3.6 Terms Used in ALOHA 213 9.3.7 Concentration Patchiness, Particularly Near the Source215 9.4 Hazards United States—Multi Hazard Model 216 9.4.1 Strengths of HAZUS‐MH 219 9.4.2 Limitations of HAZUS‐MH 220 9.4.3 Multi risk Assessment 220 9.5 Evacuation Modeling 220 9.6 Centralized Hazard Modeling Initiatives 221 9.6.1 Fire Potential Modeling 221 9.6.2 Drought Modeling 223 9.7 Evaluating Hazard Models 224 Summary 225 Key Terms 225 Assess Your Understanding 226 References 226 10 Operational Problems and Technology: Making Technology Work for You 228 Introduction 229 10.1 Barriers in Implementing Technology in Emergency Management 229 10.2 The Role of the Emergency Manager in Using Technology 231 10.2.1 Managing an Organization 233 10.3 Using Technology to Overcome Organizational Boundaries 234 10.4 Pitfalls of Technology 235 10.4.1 Reliance on Technology 235 10.4.2 Obsolescence 236 10.4.3 Information Overload 236 10.4.4 Data Integration 236 10.4.5 Real‐Time Response Data 237 10.4.6 Security 237 10.5 Managing the Technology 237 Summary 240 Key Terms 240 Assess Your Understanding 240 References 240 11 Trends in Technology: New Tools for Challenges to Emergency Management 242 Introduction 243 11.1 Using Technology for Information Exchange 243 11.1.1 Emergency Preparedness Information Exchange 244 11.1.2 Television and Internet Information 244 11.1.3 Digital Libraries and Publications 244 11.2 Distance Learning 246 11.2.1 Using Remote Technology 246 11.2.2 Disaster Situational Maps 247 11.2.3 Federal Agency Situational Mapping Programs249 11.2.4 Innovative Visualization Efforts 252 11.2.5 Updating Outputs 252 11.3 Managing the Technology 253 11.3.1 Organizational Coordination and Collaboration Strategies 254 11.3.2 Technology Life Cycles 254 11.3.3 Engaging Stakeholders 255 11.3.4 Information Exchange 255 11.3.5 Dealing with Information Overload 256 Summary 257 Key Terms 257 Assess Your Understanding 257 References 257 Figure Credits 260 Index 261

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Book SynopsisA collection of 25 papers presented at the 11th International Symposium on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE-11), June 14-19, 2015 in Vancouver, BC, Canada. Paper in this volume were presented in the below six symposia from Track 1 on the topic of Ceramics for Energy Conversion, Storage, and Distribution Systems: High-Temperature Fuel Cells and Electrolysis Ceramic-Related Materials, Devices, and Processing for Heat-to-Electricity Direct Conversion Material Science and Technologies for Advanced Nuclear Fission and Fusion Energy Advanced Batteries and Supercapacitors for Energy Storage Applications Materials for Solar Thermal Energy Conversion and Storage High Temperature Superconductors: Materials, Technologies, and Systems Table of ContentsPreface ix HIGH-TEMPERATURE FUEL CELLS AND ELECTROLYSIS Effect of Additives on Self-Healing of Plasma Sprayed Ceramic Coatings 3N. Sata, A. Ansar, and K. A. Friedrich Development of Ceramic Functional Layers for Solid Oxide Cells 19Günter Schiller, Rémi Costa, and K. Andreas Friedrich BICU(TI)VOX as a Low/Intermediate Temperature SOFC Electrolyte: Another Look 29Paul Fuierer, Kevin Ring, Joerg Exner, and Ralf Moos Symbolic Analysis of Multi-Stage Electrochemical Oxidation for Enhancement of Electric Efficiency of SOFCs 41Y. Matsuzaki, Y. Tachikawa, T. Hatae, H. Matsumoto, S. Taniguchi, and K. Sasaki Low Temperature AC Electric Field-Assisted Sintering of Unitary Anode-Supported Solid Oxide Fuel Cell 47R. Muccillo, E. N. S. Muccillo, F. C. Fonseca, and D. Z. de Florio SOFC System Development and Field Trials for Commercial Applications 61T. Pfeifer, S. Reuber, M. Hartmann, M. Barthel, and J. Baade Technology Readiness of SOFC Stacks—A Review 77C. Wunderlich High-Temperature Direct Fuel Cell Material Experience 89Chao-Yi Yuh, A. Hilmi, and R. Venkataraman Development of Highly-Efficient Energy Storage System using Solid Oxide Electrolysis Cell 101Masato Yoshino, Tsuneji Kameda, Hisao Watanabe, and Masahiko Yamada CERAMIC-RELATED MATERIALS, DEVICES, AND PROCESSING FOR HEAT-TO-ELECTRICITY DIRECT CONVERSION Thermoelectric Properties Higher Manganese Silicide Containing Small Amount of MnSi/Si Nano-Particles 115Swapnil Ghodke, A. Yamamoto, H. Ikuta, and T. Takeuchi Anomalous Temperature Gradient in Non-Maxwellian Gases 123George S. Levy Thermophysical Property of Poly-Si Phononic Crystals for Thermoelectrics 135Masahiro Nomura and Oliver Paul The Potential of Maximal ZT-Value for Thermoelectric Materials of Mn11Si19 HMS Phase by Calculating Electronic Structure 147Akio Yamamoto, Koichi Kitahara, Hidetoshi Miyazaki, Manabu Inukai, and Tsunehiro Takeuchi MATERIAL SCIENCE AND TECHNOLOGIES FOR ADVANCED NUCLEAR FISSION AND FUSION ENERGY Development of Ga Doped Hollandites BaxCsy(Ga2x+yTi8-2x-y)O16 for Cs Immobilization 159Y. Xu, R. Grote, Y. Wen, L. Shuller-Nickles, and K.S. Brinkman Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazite and Pyrochlore 165Y. Li, P. M. Kowalski, G. Beridze, A.Blanca-Romero, Y. Ji, V. L. Vinograd, J. Gale, and D. Bosbach Development of Joining Method for Zircaloy and SiC/SiC Composite Tubes by using Fiber Laser 177Hisashi Serizawa, Yuuki Asakura, Joon-Soo Park, Hirotatsu Kishimoto, and Akira Kohyama ADVANCED BATTERIES AND SUPERCAPACITORS FOR ENERGY STORAGE APPLICATIONS An Investigation on the Cycle Performance of LiFePO4 Pouch Cells by a Combination of Synchrotron Based X-Ray Diffraction and Absorption Spectroscopy 187G. T. K. Fey, Y. C. Lin, K. P. Huang, P. J. Wu, J. K. Chang, and H. M. Kao The Influence of the Synthesis Route on Electrochemical Properties of Spinel Type High-Voltage Cathode Material LiNi0.5Mn15O4 for Lithium Ion Batteries 197M. Seidel, K. Nikolowski, M. Wolter, I. Kinski, and A. Michaelis MATERIALS FOR SOLAR THERMAL ENERGY CONVERSION AND STORAGE High Temperature Solar Receiver with Ceramic Materials 207Birgit Gobereit, Daniela Hofmann, Peter Schwarzbözl, and Ralf Uhlig Determination of Parameters for Improved Efficiency in Thermal Energy Storage using Encapsulated Phase Change Materials 219Laura Solomon, Alparslan Oztekin, Sudhakar Neti, and Himanshu Jain Tuning the Spectral Selectivity of SiC-Based Volumetric Solar Receivers with Ultra-High Temperature Ceramic Coatings 227Benoit Rousseau, Simon Guevelou, Jérôme Vicente, Cyril Caliot, and Gilles Flamant Thermo-Mechanical Analysis of a Silicon Carbide Honeycomb Component Applied as an Absorber for Concentrated Solar Radiation 239Thomas Fend, Peter Schwarzboezl, Olena Smirnova, Martin Schmuecker, Ferdinand Flucht, and Sven Dathe HIGH-TEMPERATURE SUPERCONDUCTORS: MATERIALS, TECHNOLOGIES, AND SYSTEMS Anomalous Proximity Effect and More than One Majorana Fermion 253S. Ikegaya and Y. Asano Atomic-Scale Study of the Superconducting Proximity Effect in Manganite/Cuprate Thin-Film Heterostructures 261Hao Zhang, Igor Fridman, Nicolas Gauquelin, Gianluigi Botton, and John Y. T. Wei Tunneling and Photoemission Spectra in Cuprate Superconductors: Evidence for Strong Multiple-Phonon Coupling and Polaronic Effects 273Guo-meng Zhao Author Index 289

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Book SynopsisThis volume contains a collection of 19 papers from the 11th International Symposium on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE-11), June 14-19, 2015 in Vancouver, BC, Canada. Papers were presented in the below five symposia from Track 2 on the topic of Ceramics for Energy Conservation and Efficiency: Advanced Ceramics and Composites for Gas Turbine Engines Advanced Refractory Ceramic Materials and Technologies Advanced Ceramic Coatings for Power Systems Energy Efficient Advanced Bearings and Wear Resistant Materials Advanced Nitrides and Related Materials for Energy Applications Table of ContentsPreface ix ADVANCED CERAMICS AND COMPOSITES FOR GAS TURBINE ENGINES Damage of Ceramic Matrix Composites (CMCs) During Machining Operations 3R. Goller and A. Rösiger CMCS: The Key for Affordable Access to Space 11Johannes Petursson and Luis Gonzalez Numerical Determination of Effects of Temperature on Infiltration Dynamics of Liquid-Copper and Titanium/Solid-Carbon System 21Khurram Iqbal Oxidation and High Temperature Resistance of SiC/SiC Composites by NITE-Method 29Daisuke Hayasaka, Hirotatsu Kishimoto, Joon-Soo Park, and Akira Kohyama High Performance SiC/SiC Component by NITE-Method and Its Application to Energy and Environment 37A. Kohyama, D. Hayasaka, H. Kishimoto, and J. S. Park Ceramic Matrix Composites: Concurrent Development of Materials and Characterization Tools 53G. Ojard, I. Smyth, Y. Gowayed, U. Santhosh, and J. Ahmad Fabrication of EBC System with Oxide Eutectic Structure 65Shunkichi Ueno, Kyosuke Seya, and Byung-Koog Jang ADVANCED REFRACTORY CERAMIC MATERIALS AND TECHNOLOGIES The Use of Advanced Ceramic Materials in Oil and Gas Applications 75Richard A. Clark and Andrew J. Goshe Microstructure and Elastic Properties of Highly Porous Mullite Ceramics Prepared with Wheat Flour 83E. Gregorová, W. Pabst, and T. Uhlíová The Use of Advanced Refractory Ceramic Materials to Address Industrial Energy Efficiency Challenges 95J. G. Hemrick An Approach for Modeling Slag Corrosion of Lightweight Al2O3-MgO Castables in Refining Ladle 101Ao Huang, Huazhi Gu, Zou Yang, Lvping Fu, Pengfei Lian, and Linwen Jin Microstructure, Elastic Properties and High-Temperature Behavior of Silica Refractories 113W. Pabst, E. Gregorová, T. Uhlíová, V. Neina, J. Kloužek, and I. Sedláová Cement Free Magnesia Based Castables versus Magnesia-Spinel Bricks in Cement Rotary Kilns 125Jérôme Soudier Evaluation of Reoxidation Tendency of Refractory Materials in Steel Metallurgy by a New Test Method Based on Carrier Gas Hot Extraction 139Almuth Sax, Lisa Redecker, Stephan Clasen, Peter Quirmbach, and Christian Dannert Ceramic and Metal-Ceramic Components with Graded Microstructure 149U. Scheithauer, E. Schwarzer, C. Otto, T. Slawik, T. Moritz, and A. Michaelis ENERGY EFFICIENT WEAR RESISTANT MATERIALS High Speed Formation of Fine Ceramic Layers by Nanoparticles Filler Rod Thermal Spraying 163Soshu Kirihara and Kazuto Takai Development of Silicon Nitride Bearing Components by Powder Injection Molding using a Novel Binder System 169Zhang Weiru, Zheng Yu, Wang Tengfei, Li Bin1, Zou Jingliang, Wei Zhonghua, Zhang Zhe, Sun Feng, and Pompe Robert ADVANCED COATINGS Stability of alpha-Alumina Photonic Structures Formed at Low Temperatures Utilizing Chromia-Seeding 179Robert M. Pasquarelli, Martin Waleczek, Kornelius Nielsch, Gerold A. Schneider, and Rolf Janssen Polymer Derived Glass Ceramic Layers for Corrosion Protection of Metals 187Milan Parchovianský, Gilvan Barroso, Ivana Petríková, Gunter Motz, Dagmar Galusková, and Dušan Galusek Author Index 201

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Book SynopsisThis volume contains a collection of 22 papers submitted from the below seven symposia held during the 11th International Symposium on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE-11), June 14-19, 2015 in Vancouver, BC, Canada: Additive Manufacturing Technologies Advanced Materials, Technologies, and Devices for Electro-optical and Biomedical Applications Multifunctional Coatings for Energy and Environmental Applications Novel, Green, and Strategic Processing and Manufacturing Technologies Powder Processing Technology for Advanced Ceramics Computational Design and Modeling Materials for Extreme Environments: Ultra-high Temperature Ceramics (UHTCs) and Nanolaminated Ternary Carbides and Nitrides (MAX Phases) Table of ContentsPreface ix ADDITIVE MANUFACTURING TECHNOLOGIES Additive Manufacturing of Micro Functional Structures through Diameter Variable Laser Stereolithography and Precursor Sintering Heat Treatments 3Soshu Kirihara Stereolithographic Additive Manufacturing of Solid Electrolyte Dendrites with Ordered Porous Structures for Fuel Cell Miniaturizations 11Soshu Kirihara Processing of Thermoplastic Suspensions for Additive Manufacturing of Ceramic- and Metal-Ceramic-Composites by Thermoplastic 3D-Printing (T3DP) 19U. Scheithauer, E. Schwarzer, A. Haertel, H.J. Richter, T. Moritz, and A. Michaelis Micro-Reactors Made by Lithography-Based Ceramic Manufacturing (LCM) 31U. Scheithauer, E. Schwarzer, G. Ganzer, A. Kornig, W. Beckert, E. Reichelt, M. Jahn, A. Hartel, H. J. Richter, T. Moritz, and A. Michaelis Functionally Graded Ceramic Based Materials using Additive Manufacturing: Review and Progress 43Li Yang, Hadi Miyanaji, Durga Janaki Ram, Amir Zandinejad, and Shanshan Zhang ADVANCED MATERIALS, TECHNOLOGIES, AND DEVICES FOR ELECTRO-OPTICAL AND BIOMEDICAL APPLICATIONS A Neutron Detector Based on Boron-10 Enriched Scintillating Glasses 59Dat Vu, Makena Dettmann, Victor Herrig, Luiz G. Jacobsohn, Matthew W. Kielty, James Wetzel, Yasar Onel, and Ugur Akgun Engineering Approach to Improve the Solid State Lighting Characteristics with Translucent Poly Crystalline Alumina 69Keiji Matsuhiro, Keiichiro Watanabe, Tsuneaki Ohashi, and Tomokatsu Hayakawa Single Crystal Fibers of Cladded Doped-YAG for High Power Laser and Amplifier Applications 83E. Gebremichael, B. Ponting, R. Magana, and G. Maxwell Single Crystal Growth of Ferroelectric LaBGeO5 for Optical Frequency Conversion Devices 97Shintaro Miyazawa, Mitsuyoshi Sakairi, Junji Hirohashi, Makoto Matsukura, Shunji Takekawa, and Yasunori Furukawa The Growth of Potassium Tantalate Niobate (KTaxNb1-xO3) Single Crystal by Vertical Bridgman Method 105Toshinori Taishi, Kazuya Hosokawa, Keigo Hoshikawa, Takahiro Kojima, Junya Osada, Masahiro Sasaura, Yasunori Furukawa, and Takayuki Komatsu Growth of Y3Al5O12 Single Crystals via Edge-Defined Film-Fed Growth Technique Using MO Crucibles 113T. Tokairin, J. Hayashi, G. Villora, and K. Shimamura MULTIFUNCTIONAL COATINGS FOR ENERGY AND ENVIRONMENTAL APPLICATIONS Nanoparticle Paste Injection into Gas-Flame Thermal Spray for Speedy Ceramic Coating 123Soshu Kirihara Contribution to Electrochemical Oxidation of a Xanthene Dye onto Cu2O Thin Film Electrode 131M. El hajji, A. Tara, Ph. Dony, O. Jbara, L. Bazzi, A. Benlhachemi, and N. Kireche Solution Precursor Plasma Sprayed Superhydrophobic Surface 141Yuxuan Cai, Gisele Azimi, Thomas W. Coyle, and Javad Mostaghimi Improvement of Interfacial Strength for Thermal Barrier Coatings by Formation of Wedge-Like Thermally Grown Oxide 149Kazuhiro Ogawa, Shun Hatta, and Hiroyuki Yamazaki Experimental Production of Industrial Roller Coated by Hard-Al2O3 Film using Aerosol Deposition Process 159Naoki Seto, Kazuteru Endo, Noriaki Honda, Nobuo Sakamoto, Shingo Hirose, and Jun Akedo NOVEL, GREEN, AND STRATEGIC PROCESSING AND MANUFACTURING TECHNOLOGIES Stereolithographic Additive Manufacturing of Ceramics Dendrites to Modulate Energy and Material Flows 167Soshu Kirihara New Lightweight Kiln Furniture—Production Processes and Properties 177U. Scheithauer, T. Slawik, E. Schwarzer, F. Tscharntke, H.-J. Richter, T. Moritz, and A. Michaelis The Role of CALPHAD Approach in the Sintering of B4C with SiC as a Sintering Aid by Spark Plasma Sintering Technique 185Mohammad Asadikiya, Christopher Rudolf, Cheng Zhang, Benjamin Boesl, and Yu Zhong POWDER PROCESSING TECHNOLOGY FOR ADVANCED CERAMICS Effective Exfoliation of Laminated h–BN Particles by a Novel Rotating Disk Method 195Yuichi Tominaga, Daisuke Shimamoto, Kimiyasu Sato, Yusuke Imai, and Yuji Hotta COMPUTATIONAL DESIGN AND MODELING Feasible and Reliable Ab Initio Approach to Computation of Materials Relevant for Nuclear Waste Management 207Piotr M. Kowalski, George Beridze, Yan Li, Yaqi Ji, Christoph Friedrich, Ersoy a ýo lu, and Stefan Blügel MATERIALS FOR EXTREME ENVIRONMENTS Phase Evolution Phenomenon during Hot Pressing of the SHS obtained Ti3AlC2 Precursors Powders 221L. Chlubny, J. Lis, Cz. Kapusta, D. Zientara, K. Chabior, and P. Chachlowska Author Index 229

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Book SynopsisA guide to all practical aspects of building, implementing, managing, and maintaining MPC applications in industrial plants Multivariable Predictive Control: Applications in Industry provides engineers with a thorough understanding of all practical aspects of multivariate predictive control (MPC) applications, as well as expert guidance on how to derive maximum benefit from those systems. Short on theory and long on step-by-step information, it covers everything plant process engineers and control engineers need to know about building, deploying, and managing MPC applications in their companies. MPC has more than proven itself to be one the most important tools for optimising plant operations on an ongoing basis. Companies, worldwide, across a range of industries are successfully using MPC systems to optimise materials and utility consumption, reduce waste, minimise pollution, and maximise production. Unfortunately, due in part to the lack of practical reTable of ContentsFigure List xix Table List xxi Preface xxiii 1 Introduction of Model Predictive Control 1 1.1 Purpose of Process Control in Chemical Process Industries (CPI) 1 1.2 Shortcomings of Simple Regulatory PID Control 2 1.3 What Is Multivariable Model Predictive Control? 3 1.4 Why Is a Multivariable Model Predictive Optimizing Controller Necessary? 4 1.5 Relevance of Multivariable Predictive Control (MPC) in Chemical Process Industry in Today’s Business Environment 6 1.6 Position of MPC in Control Hierarchy 6 1.6.1 Regulatory PID Control Layer 6 1.6.2 Advance Regulatory Control (ARC) Layer 8 1.6.3 Multivariable Model‐Based Control 8 1.6.4 Economic Optimization Layer 8 1.6.4.1 First Layer of Optimization 8 1.6.4.2 Second Layer of Optimization 9 1.6.4.3 Third Layer of Optimization 9 1.7 Advantage of Implementing MPC 10 1.8 How Does MPC Extract Benefit? 13 1.8.1 MPC Inherent Stabilization Effect 13 1.8.2 Process Interactions 14 1.8.3 Multiple Constraints 15 1.8.4 Intangible Benefits of MPC 17 1.9 Application of MPC in Oil Refinery, Petrochemical, Fertilizer, and Chemical Plants, and Related Benefits 17 2 Theoretical Base of MPC 23 2.1 Why MPC? 23 2.2 Variables Used in MPC 25 2.2.1 Manipulated Variables (MVs) 25 2.2.2 Controlled Variables (CVs) 25 2.2.3 Disturbance Variables (DVs) 25 2.3 Features of MPC 26 2.3.1 MPC Is a Multivariable Controller 26 2.3.2 MPC Is a Model Predictive Controller 26 2.3.3 MPC Is a Constrained Controller 26 2.3.4 MPC Is an Optimizing Controller 27 2.3.5 MPC Is a Rigorous Controller 27 2.4 Brief Introduction to Model Predictive Control Techniques 27 2.4.1 Simplified Dynamic Control Strategy of MPC 28 2.4.2 Step 1: Read Process Input and Output 29 2.4.3 Step 2: Prediction of CVs 30 2.4.3.1 Building Dynamic Process Model 30 2.4.3.2 How MPC Predicts the Future 32 2.4.4 Step 3: Model Reconciliation 33 2.4.5 Step 4: Determine the Size of the Control Process 34 2.4.6 Step 5: Removal of Ill‐Conditioned Problems 34 2.4.7 Step 6: Optimum Steady‐State Targets 35 2.4.8 Step 7: Develop Detailed Plan of MV Movement 36 3 Historical Development of Different MPC Technology 43 3.1 History of MPC Technology 43 3.1.1 Pre‐Era 43 3.1.1.1 Developer 43 3.1.1.2 Motivation 44 3.1.1.3 Limitations 44 3.1.2 First Generation of MPC (1970–1980) 44 3.1.2.1 Characteristics of First‐Generation MPC Technology 44 3.1.2.2 IDCOM Algorithm and Its Features 45 3.1.2.3 DMC Algorithm and Its Features 46 3.1.3 Second‐Generation MPC (1980–1985) 46 3.1.4 Third‐Generation MPC (1985–1990) 47 3.1.4.1 Distinguishing Features of Third‐Generation MPC Algorithm 48 3.1.4.2 Distinguishing Features of the IDCOM‐M Algorithm 49 3.1.4.3 Evolution of SMOC 50 3.1.4.4 Distinctive Features of SMOC 50 3.1.5 Fourth‐Generation MPC (1990–2000) 50 3.1.5.1 Distinctive Features of Fourth‐Generation MPC 51 3.1.6 Fifth‐Generation MPC (2000–2015) 51 3.2 Points to Consider While Selecting an MPC 52 4 MPC Implementation Steps 55 4.1 Implementing a MPC Controller 55 4.1.1 Step 1: Preliminary Cost–Benefit Analysis 55 4.1.2 Step 2: Assessment of Base Control Loops 55 4.1.3 Step 3: Functional Design of Controller 56 4.1.4 Step 4: Conduct the Preliminary Plant Test (Pre‐Stepping) 57 4.1.5 Step 5: Conduct the Plant Step Test 57 4.1.6 Step 6: Identify a Process Model 57 4.1.7 Step 7: Generate Online Soft Sensors or Virtual Sensors 58 4.1.8 Step 8: Perform Offline Controller Simulation/Tuning 58 4.1.9 Step 9: Commission the Online Controller 58 4.1.10 Step 10: Online MPC Controller Tuning 59 4.1.11 Step 11: Hold Formal Operator Training 59 4.1.12 Step 12: Performance Monitoring of MPC Controller 59 4.1.13 Step 13: Maintain the MPC Controller 60 4.2 Summary of Steps Involved in MPC Projects with Vendor 60 5 Cost–Benefit Analysis of MPC before Implementation 63 5.1 Purpose of Cost–Benefit Analysis of MPC before Implementation 63 5.2 Overview of Cost–Benefit Analysis Procedure 64 5.3 Detailed Benefit Estimation Procedures 65 5.3.1 Initial Screening for Suitability of Process to Implement MPC 65 5.3.2 Process Analysis and Economics Analysis 66 5.3.3 Understand the Constraints 67 5.3.4 Identify Qualitatively Potential Area of Opportunities 67 5.3.4.1 Example 1: Air Separation Plant 68 5.3.4.2 Example 2: Distillation Columns 69 5.3.5 Collect All Relevant Plant and Economic Data (Trends, Records) 69 5.3.6 Calculate the Standard Deviation and Define the Limit 69 5.3.7 Estimate the Stabilizing Effect of MPC and Shift in the Average 70 5.3.7.1 Benefit Estimation: When the Constraint Is Known 71 5.3.7.2 Benefit Estimation: When the Constraint Is Not Well Known or Changing 72 5.3.8 Estimate Change in Key Performance Parameters Such as Yield, Throughput, and Energy Consumption 72 5.3.8.1 Example: Ethylene Oxide Reactor 72 5.3.9 Identify How This Effect Translates to Plant Profit Margin 73 5.3.10 Estimate the Economic Value of the Effect 73 5.4 Case Studies 73 5.4.1 Case Study 1 73 5.4.1.1 Benefit Estimation Procedure 73 5.4.2 Case Study 2 74 5.4.2.1 Benefit Estimation Procedure 74 6 Assessment of Regulatory Base Control Layer in Plants 77 6.1 Failure Mode of Control Loops and Their Remedies 77 6.2 Control Valve Problems 77 6.2.1 Improper Valve Sizing 78 6.2.1.1 How to Detect a Particular Control Valve Sizing Problem 78 6.2.2 Valve Stiction 79 6.2.2.1 What Is Control Valve Stiction? 79 6.2.2.2 How to Detect Control Valve Stiction Online 80 6.2.2.3 Combating Stiction 80 6.2.2.4 Techniques for Combating Stiction Online 80 6.2.3 Valve Hysteresis and Backlash 81 6.3 Sensor Problems 82 6.3.1 Noisy 82 6.3.2 Flatlining 82 6.3.3 Scale/Range 82 6.3.4 Calibration 82 6.3.5 Overfiltered 83 6.4 Controller Problems 83 6.4.1 Poor Tuning and Lack of Maintenance 83 6.4.2 Poor or Missing Feedforward Compensation 83 6.4.3 Inappropriate Control Structure 84 6.5 Process‐Related Problems 84 6.5.1 Problems of Variable Gain 84 6.5.2 Oscillations 84 6.5.2.1 Variable Valve Gain 85 6.5.2.2 Variable Process Gain 85 6.6 Human Factor 85 6.7 Control Performance Assessment/Monitoring 86 6.7.1 Available Software for Control Performance Monitoring 86 6.7.2 Basic Assessment Procedure 87 6.8 Commonly Used Control System Performance KPIs 87 6.8.1 Traditional Indices 88 6.8.1.1 Peak Overshoot Ratio (POR) 88 6.8.1.2 Decay Rate 88 6.8.1.3 Peak Time and Rise Time 88 6.8.1.4 Settling Time 88 6.8.1.5 Integral of Error Indexes 88 6.8.2 Simple Statistical Indices 88 6.8.2.1 Mean of Control Error (%) 89 6.8.2.2 Standard Deviation of Control Error (%) 89 6.8.2.3 Standard Variation of Control Error (%) 89 6.8.2.4 Standard Deviation of Controller Output (%) 89 6.8.2.5 Skewness of Control Error 89 6.8.2.6 Kurtosis of Control Error 89 6.8.2.7 Ratio of Standard of Control Error and Controller Output 89 6.8.2.8 Maximum Bicoherence 90 6.8.3 Business/Operational Metrics 90 6.8.3.1 Loop Health 90 6.8.3.2 Service Factor 90 6.8.3.3 Key Performance Indicators 90 6.8.3.4 Operational Performance Efficiency Factor 90 6.8.3.5 Overall Loop Performance Index 90 6.8.3.6 Controller Output Changes in Manual 90 6.8.3.7 Mode Changes 90 6.8.3.8 Totalized Valve Reversals and Valve Travel 90 6.8.3.9 Process Model Parameters 90 6.8.4 Advanced Indices 90 6.8.4.1 Harris Index 91 6.8.4.2 Nonlinearity Index 91 6.8.4.3 Oscillation‐Detection Indices 91 6.8.4.4 Disturbance Detection Indices 92 6.8.4.5 Autocorrelation Indices 92 6.9 Tuning for PID Controllers 92 6.9.1 Complications with Tuning PID Controllers 93 6.9.2 Loop Retuning 93 6.9.3 Classical Controller Tuning Algorithms 94 6.9.3.1 Controller Tuning Methods 94 6.9.3.2 Ziegler‐Nichols Tuning Method 94 6.9.3.3 Dahlin (Lambda) Tuning Method 94 6.9.4 Manual Controller Tuning Methods in Absence of Any Software 95 6.9.4.1 Pre‐Tuning 95 6.9.4.2 Bring in Baseline Parameters 97 6.9.4.3 Some Like It Simple 97 6.9.4.4 Tuning Cascade Control 98 7 Functional Design of MPC Controllers 101 7.1 What Is Functional Design? 101 7.2 Steps in Functional Design 102 7.2.1 Step 1: Define Process Control Objectives 102 7.2.1.1 Economic Objectives 102 7.2.1.2 Operating Objectives 103 7.2.1.3 Control Objectives 104 7.2.2 Step 2: Identify Process Constraints 104 7.2.2.1 Process Limitations 104 7.2.2.2 Safety Limitations 104 7.2.2.3 Process Instrument Limitations 105 7.2.2.4 Raw Material and Utility Supply Limitation 105 7.2.2.5 Product Limitations 105 7.2.3 Step 3: Define Controller Scope 105 7.2.4 Step 4: Select the Variables 106 7.2.4.1 Economics of the Unit 106 7.2.4.2 Constraints of the Unit 107 7.2.4.3 Control of the Unit 107 7.2.4.4 Manipulated Variables (MVs) 107 7.2.4.5 Controlled Variables (CVs) 107 7.2.4.6 Disturbance Variables (DVs) 108 7.2.4.7 Practical Guidelines for Variable Selections 108 7.2.5 Step 5: Rectify Regulatory Control Issues 109 7.2.5.1 Practical Guidelines for Changing Regulatory Controller Strategy 109 7.2.6 Step 6: Explore the Scope of Inclusions of Inferential Calculations 110 7.2.7 Step 7: Evaluate Potential Optimization Opportunity 110 7.2.7.1 Practical Guidelines for Finding out Optimization Opportunities 111 7.2.8 Step 8: Define LP or QP Objective Function 111 7.2.8.1 CDU Example 112 8 Preliminary Process Test and Step Test 113 8.1 Pre‐Stepping, or Preliminary Process Test 113 8.1.1 What Is Pre‐Stepping? 113 8.1.2 Objective of Pre‐Stepping 113 8.1.3 Prerequisites of Pre‐Stepping 113 8.1.4 Pre‐Stepping 114 8.2 Step Testing 115 8.2.1 What Is a Step Test? 115 8.2.2 What Is the Purpose of a Step Test? 115 8.2.3 Details of Step Testing 116 8.2.3.1 Administrative Aspects 116 8.2.3.2 Technical Aspects 116 8.2.4 Different Step‐Testing Method 117 8.2.4.1 Manual Step Testing 117 8.2.4.2 PRBS (Pseudo Random Binary Sequence) 117 8.2.4.3 General Guidelines of PRBS Test 117 8.2.5 Difference between Normal Step Testing and PRBS Testing 118 8.2.6 Which One to Choose? 118 8.2.7 Dos and Don’ts of Step Testing 118 8.3 Development of Step‐Testing Methodology over the Years 120 9 Model Building and System Identification 123 9.1 Introduction to Model Building 123 9.2 Key Issues in Model Identifications 124 9.2.1 Identification Test 124 9.2.2 Model Structure and Parameter Estimation 125 9.2.3 Order Selection 126 9.2.4 Model Validation 127 9.3 The Basic Steps of System Identification 127 9.3.1 Step 0: Experimental Design and Execution 128 9.3.2 Step 1: Plan the Case that Needs to Be Modeled 130 9.3.2.1 Action 1 130 9.3.2.2 Action 2 130 9.3.3 Step 2: Identify Good Slices of Data 130 9.3.3.1 Looking at the Data 131 9.3.4 Step 3: Pre‐Processing of Data 131 9.3.5 Step 4: Identification of Model Curve 132 9.3.5.1 Hybrid Approach to System Identification 132 9.3.5.2 Direct Modeling Approach of System Identification 133 9.3.5.3 Subspace Identification 134 9.3.5.4 Detailed Steps of Implementations 135 9.3.6 Step 5: Select Final Model 136 9.4 Model Structures 137 9.4.1 FIR Models 138 9.4.1.1 FIR Structures 138 9.4.2 Prediction Error Models (PEM Models) 139 9.4.2.1 PEM Structures 139 9.4.3 Model for Order and Variance Reduction 140 9.4.3.1 ARX Parametric Models (Discrete Time) 140 9.4.3.2 Output Error Models (Discrete Time) 140 9.4.3.3 Laplace Domain Parametric Models 141 9.4.3.4 Final Model Form 141 9.4.4 State‐Space Models 141 9.4.5 How to Know Which Structure and Method to Use 142 9.5 Common Features of Commercial Identification Packages 142 10 Soft Sensors 145 10.1 What Is a Soft Sensor? 145 10.2 Why Soft Sensors Are Necessary 145 10.2.1 Process Monitoring and Process Fault Detection 146 10.2.2 Sensor Fault Detection and Reconstruction 146 10.2.3 Use of Soft Sensors in MPC Application 146 10.3 Types of Soft Sensors 147 10.3.1 First Principle‐Based Soft Sensors 147 10.3.1.1 Advantages 147 10.3.1.2 Disadvantages 147 10.3.2 Data‐Driven Soft Sensors 148 10.3.2.1 Advantages 148 10.3.2.2 Disadvantages 148 10.3.3 Gray Model‐Based Soft Sensors 148 10.3.3.1 Advantages 149 10.3.4 Hybrid Model‐Based Soft Sensors 149 10.3.4.1 Advantages 149 10.4 Soft Sensors Development Methodology 149 10.4.1 Data Collection and Data Inspection 149 10.4.2 Data Preprocessing and Data Conditioning 150 10.4.2.1 Outlier Detection and Replacement 151 10.4.2.2 Univariate Approach to Detect Outliers 151 10.4.2.3 Multivariate Approach to Detect Outliers (Lin 2007) 151 10.4.2.4 Handling of Missing Data 152 10.4.3 Selection of Relevant Input Output Variables 153 10.4.4 Data Alignment 153 10.4.5 Model Selection, Training, and Validation (Kadlec 2009; Lin 2007) 153 10.4.6 Analyze Process Dynamics 154 10.4.7 Deployment and Maintenance 155 10.5 Data‐Driven Methods for Soft Sensing 156 10.5.1 Principle Component Analysis 156 10.5.1.1 The Basics of PCA 156 10.5.1.2 Why Do We Need to Rotate the Data? 156 10.5.1.3 How Do We Generate Principal Components? 156 10.5.1.4 Steps to Calculating Principal Components 157 10.5.2 Partial Least Squares 157 10.5.3 Artificial Neural Networks 158 10.5.3.1 Network Architecture 159 10.5.3.2 Back Propagation Algorithm (BPA) 159 10.5.4 Neuro‐Fuzzy Systems 160 10.5.5 Support Vector Machines 161 10.5.5.1 Support Vector Regression–Based Modeling 161 10.6 Open Issues and Future Steps of Soft Sensor Development 162 10.6.1 Large Effort Required for Preprocessing of Industrial Data 162 10.6.2 Which Modeling Method to Choose? 163 10.6.3 Agreement of the Developed Model with Physics of the Process 163 10.6.4 Performance Deterioration of Developed Soft Sensor Model 163 11 Offline Simulation 167 11.1 What Is Offline Simulation? 167 11.2 Purpose of Offline Simulation 167 11.3 Main Task of Offline Simulation 168 11.4 Understanding Different Tuning Parameters of Offline Simulations 168 11.4.1 Tuning Parameters for CVs 169 11.4.1.1 Methods for Handling of Infeasibility 170 11.4.1.2 Priority Ranking of CVs 170 11.4.1.3 cv Give‐Up 170 11.4.1.4 cv Error Weight 170 11.4.2 Tuning Parameters for MVs 171 11.4.2.1 mv Maximum Movement Limits or Rate‐of‐Change Limits 171 11.4.2.2 Movement Weights 171 11.4.3 Tuning Parameters for Optimizer 172 11.4.3.1 Economic Optimization 172 11.4.3.2 General Form of Objective Function 173 11.4.3.3 Weighting Coefficients 173 11.4.3.4 Setting Linear Objective Coefficients 173 11.4.3.5 Optimization Horizon and Optimization Speed Factor 174 11.4.3.6 Optimization Speed Factor 174 11.4.3.7 mv Optimization Priority 174 11.4.4 Soft Limits 175 11.4.4.1 How Soft Limits Work 175 11.4.4.2 cv Soft Limits 175 11.4.4.3 mv Soft Limits 176 11.5 Different Steps to Build and Activate Simulator in an Offline PC 176 11.6 Example of Tests Carried out in Simulator 177 11.6.1 Control and Optimization Objectives 177 11.6.1.1 Test 1 178 11.6.1.2 Test 2 179 11.6.1.3 Test 3 179 11.6.1.4 Test 4 180 11.6.1.5 Test 5 180 11.6.1.6 Test 6 180 11.6.1.7 Others Tests 181 11.7 Guidelines for Choosing Tuning Parameters 181 11.7.1 Guidelines for Choosing Initial Values 181 11.7.2 How to Select Maximum Move Size and MV Movement Weights During Simulation Study 182 12 Online Deployment of MPC Application in Real Plants 183 12.1 What Is Online Deployment (Controller Commissioning)? 183 12.2 Steps for Controller Commissioning 183 12.2.1 Set up the Controller Configuration and Final Review of the Model 183 12.2.2 Build the Controller 184 12.2.3 Load Operator Station on PC Near the Panel Operator 184 12.2.4 Take MPC Controller in Line with Prediction Mode 186 12.2.5 Put the MPC Controller in Close Loop with One CV at a Time 187 12.2.6 Observe MPC Controller Performance 187 12.2.7 Put Optimizer in Line and Observe Optimizer Performance 189 12.2.8 Evaluate Overall Controller Performance 189 12.2.9 Perform Online Tuning and Troubleshooting 190 12.2.10 Train Operators and Engineers on Online Platform 190 12.2.11 Document MPC Features 190 12.2.12 Maintain the MPC Controller 191 13 Online Controller Tuning 193 13.1 What Is Online MPC Controller Tuning? 193 13.2 Basics of Online Tuning 193 13.2.1 Key Checkout Regarding Controller Performance 193 13.2.2 Steps to Troubleshoot the Problem 194 13.3 Guidelines to Choose Different Tuning Parameters 195 14 Why Do Some MPC Applications Fail? 199 14.1 What Went Wrong? 199 14.2 Failure to Build Efficient MPC Application 201 14.2.1 Historical Perspective 201 14.2.2 Capability of MPC Software to Capture Benefits 202 14.2.3 Expertise of Implementation Team 202 14.2.3.1 MPC Vendor Limitations 203 14.2.3.2 Client Limitations 204 14.2.4 Reliability of APC Project Methodology 204 14.3 Contributing Failure Factors of Postimplementation MPC Application 205 14.3.1 Technical Failure Factors 206 14.3.1.1 Lack of Performance Monitoring of MPC Application 206 14.3.1.2 Unresolved Basic Control Problems 206 14.3.1.3 Poor Tuning and Degraded Model Quality 207 14.3.1.4 Problems Related to Controller Design 207 14.3.1.5 Significant Process Modifications and Enhancement 207 14.3.2 Nontechnical Failure Factors 208 14.3.2.1 Lack of Properly Trained Personnel 208 14.3.2.2 Lack of Standards and Guidelines to MPC Support Personnel 208 14.3.2.3 Lack of Organizational Collaboration and Alignment 208 14.3.2.4 Poor Management of Control System 209 14.4 Strategies to Avoid MPC Failures 210 14.4.1 Technical Solutions 211 14.4.1.1 Development of Online Performance Monitoring of APC Applications 211 14.4.1.2 Improvement of Base Control Layer 212 14.4.1.3 Tuning Basic Controls 212 14.4.1.4 Control Performance Monitoring Software 213 14.4.2 Management Solutions 214 14.4.2.1 Training of MPC Console Operators 214 14.4.2.2 Training of MPC Control Engineers 215 14.4.2.3 Development of Corporate MPC Standards and Guidelines 216 14.4.2.4 Central Engineering Support Organization for MPC 217 14.4.3 Outsourcing Solutions 219 15 MPC Performance Monitoring 221 15.1 Why Performance Assessment of MPC Application Is Necessary 221 15.2 Types of Performance Assessment 222 15.2.1 Control Performance 222 15.2.2 Optimization Performance 222 15.2.3 Economic Performance 222 15.2.4 Intangible Performance 222 15.3 Benefit Measurement after MPC Implementation 222 15.4 Parameters to Be Monitored for MPC Performance Evaluation 223 15.4.1 Service Factors 224 15.4.2 KPI for Financial Criteria 224 15.4.3 KPI for Standard Deviation of Key Process Variable 225 15.4.3.1 Safety Parameters 225 15.4.3.2 Quality Giveaway Parameters 225 15.4.3.3 Economic Parameters 225 15.4.4 KPI for Constraint Activity 226 15.4.5 KPI for Constraint Violation 226 15.4.6 KPI for Inferential Model Monitoring 226 15.4.7 Model Quality 226 15.4.8 Limit Change Frequencies for CV/MVs 227 15.4.9 Active MV Limit 227 15.4.10 Long‐Term Performance Monitoring of MPC 227 15.5 KPIs to Troubleshoot Poor Performance of Multivariable Controls 228 15.5.1 Supporting KPIs for Low Service Factor 228 15.5.2 KPIs to Troubleshoot Cycling 229 15.5.3 KPIs for Oscillation Detection 230 15.5.4 KPIs for Regulatory Control Issues 230 15.5.5 KPIs for Measuring Operator Actions 231 15.5.6 KPIs for Measuring Process Changes and Disturbances 231 15.6 Exploitation of Constraints Handling and Maximization of MPC Benefit 231 16 Commercial MPC Vendors and Applications 235 16.1 Basic Modules and Components of Commercial MPC Software 235 16.1.1 Basic MPC Package 235 16.1.2 Data Collection Module 236 16.1.3 MPC Online Controller 236 16.1.4 Operator/ Engineer Station 237 16.1.5 System Identification Module 237 16.1.5.1 Different Modeling Options 239 16.1.5.2 Reporting and Documentation Function 239 16.1.5.3 Data Analysis and Pre‐Processing 239 16.1.6 PC‐Based Offline Simulation Package 240 16.1.7 Control Performance Monitoring and Diagnostics Software 240 16.1.7.1 Control Performance Monitoring 240 16.1.7.2 Basic Features of Performance Monitoring and Diagnostics Software 240 16.1.7.3 Performance and Benefits Metrics 241 16.1.7.4 Offline Module 241 16.1.7.5 Online Package 241 16.1.7.6 Online Reports 241 16.1.8 Soft Sensor Module (Also Called Quality Estimator Module) 242 16.1.8.1 Soft Sensor Offline Package 242 16.1.8.2 Soft Sensor Online Package 243 16.1.8.3 Soft Sensor Module Simulation Tool 243 16.2 Major Commercial MPC Software 243 16.3 AspenTech and DMCplus 244 16.3.1 Brief History of Development 244 16.3.1.1 Enhancement of DMC Technology to QDMC Technology in 1983, Regarded as Second‐Generation of MPC Technology (1980–1985) 244 16.3.1.2 Introduction of AspenTech and Evolvement of Third‐Generation MPC Technology (1985–1990) 245 16.3.1.3 Appearance of DMCplus Product with Fourth‐Generation MPC Technology (1990–2000) 245 16.3.1.4 Improvement of DMCplus Technology for Quicker Implementation in Shop Floor, Regarded as Fifth‐Generation MPC (2000–2015) 245 16.3.2 DMCplus Product Package 246 16.3.2.1 Aspen DMCplus Desktop 246 16.3.2.2 Aspen DMCplus Online 246 16.3.2.3 DMCplus Models and Identification Package 247 16.3.2.4 Aspen IQ (Soft Sensor Software) 247 16.3.2.5 Aspen Watch: AspenTech MPC Monitoring and Diagnostic Software 247 16.3.3 Distinctive Features of DMCplus Software Package 248 16.3.3.1 Automating Best Practices in Process Unit Step Testing 248 16.3.3.2 Adaptive Modeling 248 16.3.3.3 New Innovation 249 16.3.3.4 Background Step Testing 250 16.4 RMPCT by Honeywell 251 16.4.1 Brief History of Development 251 16.4.2 Honeywell MPC Product Package and Its Special Features 251 16.4.3 Key Features and Functions of RMPCT 251 16.4.3.1 Special Feature to Handle Model Error 251 16.4.3.2 Coping with Model Error 252 16.4.3.3 Funnels 252 16.4.3.4 Range Control Algorithm 252 16.4.4 Product Value Optimization Capabilities 252 16.4.5 “One‐Knob” Tuning 253 16.5 SMOC–Shell Global Solution 253 16.5.1 Evolution of Advance Process Control in Shell 253 16.5.1.1 1975–1998: The Beginnings 253 16.5.1.2 1998–2008: Shell Global Solution and Partnering with Yokogawa Era 254 16.5.1.3 2008 Onward: Shell Returns to Its Own Application 254 16.5.2 Shell MPC Product Package and Its Special Features 255 16.5.2.1 Key Characteristics of SMOC 255 16.5.2.2 Applications 255 16.5.3 SMOC Integrated Software Modules 255 16.5.3.1 AIDA Pro Offline Modeling Package 256 16.5.3.2 md Pro 256 16.5.3.3 RQE Pro 256 16.5.3.4 SMOC Pro 257 16.5.4 SMOC Claim of Superior Distinctive Features 259 16.5.4.1 Integrated Dynamic Modeling Tools and Automatic Step Tests 259 16.5.4.2 State‐of‐the‐Art Online Commissioning Tools 259 16.5.4.3 Online Tuning 259 16.5.4.4 Advance Regulatory Controls 260 16.5.4.5 Features of New Product 260 16.6 Conclusion 261 Index 263

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Book SynopsisThe application of knowledge of drug disposition, and skills in pharmacokinetics, are crucial to the development of new drugs and to a better understanding of how to achieve maximum benefit from existing ones.Trade Review"Another book on PK? Yes and there should be and it should be DD & PK. It is good, unique, and does fill a currently unmet need for those working in the xenobiotic arena. DD & PK is just like the perfect mystery novel—the one “you just can’t put down.” However, unlike a mystery novel which requires only one reading to find the answer, the reader of DD & PK will learn more than an answer to a single question. The reader will find many solutions to a wide variety of mysterious problems associated with the time course and actions of xenobiotics." International Journal of Toxicology, September 2018, Reviewed by John A. Budny, PhD, President, PharmaCal, Ltd"This book has many innovations that make a welcome addition to the bookshelves of a wide range of pharmaceutical scientists. The effective use of figures and tables to summarize and clarify a wide range of issues is to be commended, as are the learning objectives at the start of the chapter coupled with the summary at the end providing a succinct way in understanding the objectives of the chapter and together with links to a website provides accessibility for all from the neophyte pharmacokineticist to the consultant physician. A book all in the Pharma industry should be aware of." Int. J. of Pharmacokinetics"Overall, the book is written in a professional manner, the explanations are clear and simple, and the authors use drug-specific PK data to reinforce the critical concepts of each chapter..." One particular strength of this book is its excellent use of full color figures/pictures, as well as clinically relevant drug examples, both of which reinforce the concepts described throughout"...." In conclusion, the principles reviewed in this book and companion website provide a strong introductory knowledge base in PK, which should prepare readers to perform PK calculations, interpret PK literature, and consider PK properties when studying the clinical use of drugs." CPT, Aug 17"In summary, this is an excellent textbook for students new to the field of pharmaceutics and medical, pharmacy, and veterinary students, particularly those who envision a career in drug development research in either academia or industry." Veterinary Pathology Review, 2018Table of ContentsPreface ix Companion Website Directions xii 1. Introduction: Basic Concepts 1 1.1 Introduction 1 1.2 Drugs and drug nomenclature 3 1.3 Law of mass action 4 1.4 Ionization 9 1.5 Partition coefficients 12 1.6 Further reading 14 2. Drug Administration and Distribution 15 2.1 Introduction 15 2.2 Drug transfer across biological membranes 16 2.3 Drug administration 22 2.4 Drug distribution 31 2.5 Plasma protein binding 38 2.6 Further reading 43 2.7 References 43 3. Drug Metabolism and Excretion 45 3.1 Introduction 45 3.2 Metabolism 46 3.3 Excretion 58 3.4 Further reading 69 3.5 References 69 4. Single‐compartment Pharmacokinetic Models 71 4.1 Introduction 72 4.2 Systemic clearance 74 4.3 Intravenous administration 76 4.4 Absorption 79 4.5 Infusions 87 4.6 Multiple doses 90 4.7 Non‐linear kinetics 94 4.8 Relationship between dose, and onset and duration of effect 98 4.9 Limitations of single‐compartment models 99 4.10 Further reading 100 4.11 References 100 5. Multiple‐compartment and Non‐compartment Pharmacokinetic Models 102 5.1 Multiple‐compartment models 102 5.2 Non‐compartmental models 117 5.3 Population pharmacokinetics 121 5.4 Curve fitting and the choice of most appropriate model 122 5.5 Further reading 124 5.6 References 124 6. Kinetics of Metabolism and Excretion 126 6.1 Introduction 126 6.2 Metabolite kinetics 127 6.3 Renal excretion 137 6.4 Excretion in faeces 142 6.5 Further reading 143 6.6 References 144 7. Clearance, Protein Binding and Physiological Modelling 145 7.1 Introduction 145 7.2 Clearance 146 7.3 Physiological modelling 158 7.4 Further reading 161 7.5 References 161 8. Quantitative Pharmacological Relationships 162 8.1 Pharmacokinetics and pharmacodynamics 162 8.2 Concentration–effect relationships (dose–response curves) 163 8.3 Time‐dependent models 169 8.4 PK‐PD modelling 173 8.5 Further reading 177 8.6 References 177 9. Pharmacokinetics of Large Molecules 178 9.1 Introduction 178 9.2 Pharmacokinetics 179 9.3 Plasma kinetics and pharmacodynamics 184 9.4 Examples of particular interest 185 9.5 Further reading 191 9.6 References 191 10. Pharmacogenetics and Pharmacogenomics 192 10.1 Introduction 192 10.2 Methods for the study of pharmacogenetics 193 10.3 N‐Acetyltransferase 194 10.4 Plasma cholinesterase 197 10.5 Cytochrome P450 polymorphisms 199 10.6 Alcohol dehydrogenase and acetaldehyde dehydrogenase 202 10.7 Thiopurine methyltransferase 202 10.8 Phase 2 enzymes 202 10.9 Transporters 204 10.10 Ethnicity 206 10.11 Pharmacodynamic differences 206 10.12 Personalized medicine 208 10.13 Further reading 209 10.14 References 209 11. Additional Factors Affecting Plasma Concentrations 211 11.1 Introduction 211 11.2 Pharmaceutical factors 213 11.3 Sex 214 11.4 Pregnancy 218 11.5 Weight and obesity 220 11.6 Food, diet and nutrition 225 11.7 Time of day 226 11.8 Posture and exercise 228 11.9 Further reading 231 11.10 References 231 12. Effects of Age and Disease on Drug Disposition 233 12.1 Introduction 233 12.2 Age and development 234 12.3 Effects of disease on drug disposition 242 12.4 Assessing pharmacokinetics in special populations 256 12.5 Further reading 257 12.6 References 258 13. Drug Interactions and Toxicity 260 13.1 Introduction 260 13.2 Drug interactions 261 13.3 Toxicity 273 13.4 Further reading 282 13.5 References 282 14. Perspectives and Prospects: Reflections on the Past, Present and Future of Drug Disposition and Pharmacokinetics 284 14.1 Drug disposition and fate 284 14.2 Pharmacodynamics 286 14.3 Quantification of drugs and pharmacokinetics 286 14.4 The future 289 14.5 Postscript 291 14.6 Further reading 292 14.7 References 292 Appendices 1 Mathematical Concepts and the Trapezoidal Method 293 2 Dye Models to Teach Pharmacokinetics 300 3 Curve Fitting 303 4 Pharmacokinetic Simulations 307 Index 312

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Book SynopsisRecent developments in multi-parametric optimization and control Multi-Parametric Optimization and Control provides comprehensive coverage of recent methodological developments for optimal model-based control through parametric optimization. It also shares real-world research applications to support deeper understanding of the material. Researchers and practitioners can use the book as reference. It is also suitable as a primary or a supplementary textbook. Each chapter looks at the theories related to a topic along with a relevant case study. Topic complexity increases gradually as readers progress through the chapters. The first part of the book presents an overview of the state-of-the-art multi-parametric optimization theory and algorithms in multi-parametric programming. The second examines the connection between multi-parametric programming and model-predictive controlfrom the linear quadratic regulator over hybrid systems to periodic systems and robTable of ContentsShort Bios of the Authors xvii Preface xxi 1 Introduction 1 1.1 Concepts of Optimization 1 1.1.1 Convex Analysis 1 1.1.1.1 Properties of Convex Sets 2 1.1.1.2 Properties of Convex Functions 2 1.1.2 Optimality Conditions 3 1.1.2.1 Karush–Kuhn–Tucker Necessary Optimality Conditions 5 1.1.2.2 Karun–Kush–Tucker First-Order Sufficient Optimality Conditions 5 1.1.3 Interpretation of Lagrange Multipliers 6 1.2 Concepts of Multi-parametric Programming 6 1.2.1 Basic Sensitivity Theorem 6 1.3 Polytopes 9 1.3.1 Approaches for the Removal of Redundant Constraints 11 1.3.1.1 Lower-Upper Bound Classification 12 1.3.1.2 Solution of Linear Programming Problem 13 1.3.2 Projections 13 1.3.3 Modeling of the Union of Polytopes 14 1.4 Organization of the Book 16 References 16 Part I Multi-parametric Optimization 19 2 Multi-parametric Linear Programming 21 2.1 Solution Properties 22 2.1.1 Local Properties 23 2.1.2 Global Properties 25 2.2 Degeneracy 28 2.2.1 Primal Degeneracy 29 2.2.2 Dual Degeneracy 30 2.2.3 Connections Between Degeneracy and Optimality Conditions 31 2.3 Critical Region Definition 32 2.4 An Example: Chicago to Topeka 33 2.4.1 The Deterministic Solution 34 2.4.2 Considering Demand Uncertainty 35 2.4.3 Interpretation of the Results 36 2.5 Literature Review 38 References 39 3 Multi-Parametric Quadratic Programming 45 3.1 Calculation of the Parametric Solution 47 3.1.1 Solution via the Basic Sensitivity Theorem 47 3.1.2 Solution via the Parametric Solution of the KKT Conditions 48 3.2 Solution Properties 49 3.2.1 Local Properties 49 3.2.2 Global Properties 50 3.2.3 Structural Analysis of the Parametric Solution 52 3.3 Chicago to Topeka with Quadratic Distance Cost 55 3.3.1 Interpretation of the Results 56 3.4 Literature Review 61 References 63 4 Solution Strategies for mp-LP and mp-QP Problems 67 4.1 General Overview 68 4.2 The Geometrical Approach 70 4.2.1 Define A Starting Point 𝜃0 70 4.2.2 Fix 𝜃0 in Problem (4.1), and Solve the Resulting QP 71 4.2.3 Identify The Active Set for The Solution of The QP Problem 72 4.2.4 Move Outside the Found Critical Region and Explore the Parameter Space 72 4.3 The Combinatorial Approach 75 4.3.1 Pruning Criterion 76 4.4 The Connected-Graph Approach 78 4.5 Discussion 81 4.6 Literature Review 83 References 85 5 Multi-parametric Mixed-integer Linear Programming 89 5.1 Solution Properties 90 5.1.1 From mp-LP to mp-MILP Problems 90 5.1.2 The Properties 91 5.2 Comparing the Solutions from Different mp-LP Problems 92 5.2.1 Identification of Overlapping Critical Regions 93 5.2.2 Performing the Comparison 95 5.2.3 Constraint Reversal for Coverage of Parameter Space 95 5.3 Multi-parametric Integer Linear Programming 96 5.4 Chicago to Topeka Featuring a Purchase Decision 99 5.4.1 Interpretation of the Results 99 5.5 Literature Review 102 References 103 6 Multi-parametric Mixed-integer Quadratic Programming 107 6.1 Solution Properties 109 6.1.1 From mp-QP to mp-MIQP Problems 109 6.1.2 The Properties 109 6.2 Comparing the Solutions from Different mp-QP Problems 110 6.2.1 Identification of overlapping critical regions 112 6.2.2 Performing the Comparison 112 6.3 Envelope of Solutions 113 6.4 Chicago to Topeka Featuring Quadratic Cost and A Purchase Decision 114 6.4.1 Interpretation of the Results 115 6.5 Literature Review 119 References 121 7 Solution Strategies for mp-MILP and mp-MIQP Problems 125 7.1 General Framework 126 7.2 Global Optimization 127 7.2.1 Introducing Suboptimality 129 7.3 Branch-and-Bound 130 7.4 Exhaustive Enumeration 133 7.5 The Comparison Procedure 134 7.5.1 Affine Comparison 135 7.5.2 Exact Comparison 137 7.6 Discussion 138 7.6.1 Integer Handling 138 7.6.2 Comparison Procedure 141 7.7 Literature Review 142 References 144 8 Solving Multi-parametric Programming Problems Using MATLAB® 147 8.1 An Overview over the Functionalities of POP 148 8.2 Problem Solution 148 8.2.1 Solution of mp-QP Problems 148 8.2.2 Solution of mp-MIQP Problems 148 8.2.3 Requirements and Validation 149 8.2.4 Handling of Equality Constraints 149 8.2.5 Solving Problem (7.2) 149 8.3 Problem Generation 150 8.4 Problem Library 151 8.4.1 Merits and Shortcomings of The Problem Library 152 8.5 Graphical User Interface (GUI) 153 8.6 Computational Performance for Test Sets 154 8.6.1 Continuous Problems 154 8.6.2 Mixed-integer Problems 154 8.7 Discussion 156 Acknowledgments 162 References 162 9 Other Developments in Multi-parametric Optimization 165 9.1 Multi-parametric Nonlinear Programming 165 9.1.1 The Convex Case 166 9.1.2 The Non-convex Case 167 9.2 Dynamic Programming via Multi-parametric Programming 167 9.2.1 Direct and Indirect Approaches 169 9.3 Multi-parametric Linear Complementarity Problem 170 9.4 Inverse Multi-parametric Programming 171 9.5 Bilevel Programming Using Multi-parametric Programming 172 9.6 Multi-parametric Multi-objective Optimization 173 References 174 Part II Multi-parametric Model Predictive Control 187 10 Multi-parametric/Explicit Model Predictive Control 189 10.1 Introduction 189 10.2 From Transfer Functions to Discrete Time State-Space Models 191 10.3 From Discrete Time State-Space Models to Multi-parametric Programming 195 10.4 Explicit LQR – An Example of mp-MPC 200 10.4.1 Problem Formulation and Solution 200 10.4.2 Results and Validation 202 10.5 Size of the Solution and Online Computational Effort 206 References 207 11 Extensions to Other Classes of Problems 211 11.1 Hybrid Explicit MPC 211 11.1.1 Explicit Hybrid MPC – An Example of mp-MPC 213 11.1.2 Results and Validation 215 11.2 Disturbance Rejection 219 11.2.1 Explicit Disturbance Rejection – An Example of mp-MPC 220 11.2.2 Results and Validation 222 11.3 Reference Trajectory Tracking 222 11.3.1 Reference Tracking to LQR Reformulation 227 11.3.2 Explicit Reference Tracking – An Example of mp-MPC 230 11.3.3 Results and Validation 232 11.4 Moving Horizon Estimation 232 11.4.1 Multi-parametric Moving Horizon Estimation 232 11.4.1.1 Current State 237 11.4.1.2 Recent Developments 237 11.4.1.3 Future Outlook 238 11.5 Other Developments in Explicit MPC 239 References 240 12 PAROC: PARametric Optimization and Control 243 12.1 Introduction 243 12.2 The PAROC Framework 246 12.2.1 “High Fidelity” Modeling and Analysis 247 12.2.2 Model Approximation 247 12.2.2.1 Model Approximation Algorithms: A User Perspective Within the PAROC Framework 247 12.2.3 Multi-parametric Programming 257 12.2.4 Multi-parametric Moving Horizon Policies 259 12.2.5 Software Implementation and Closed-LoopValidation 259 12.2.5.1 Multi-parametric Programming Software 259 12.2.5.2 Integration of PAROC in gPROMS® ModelBuilder 260 12.3 Case Study: Distillation Column 261 12.3.1 “High Fidelity” Modeling 262 12.3.2 Model Approximation 264 12.3.3 Multi-parametric Programming, Control, and Estimation 265 12.3.4 Closed-Loop Validation 267 12.3.5 Conclusion 268 12.4 Case Study: Simple Buffer Tank 269 12.5 The Tank Example 269 12.5.1 “High Fidelity” Dynamic Modeling 269 12.5.2 Model Approximation 270 12.5.3 Design of the Multi-parametric Model Predictive Controller 271 12.5.4 Closed-Loop Validation 272 12.5.5 Conclusion 273 12.6 Concluding Remarks 273 References 273 A Appendix for the mp-MPC Chapter 10 281 B Appendix for the mp-MPC Chapter 11 285 B.1 Matrices for the mp-QP Problem Corresponding to the Example of Section 11.3.2 285 Index 291

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Book SynopsisA collection of 23 papers from The American Ceramic Society''s 40th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 24-29, 2016. This issue includes papers presented in Symposium 1 - Mechanical Behavior and Performance of Ceramics and Composites.Table of ContentsPreface ix Introduction xi International Standards for Properties and Performance of Advanced Ceramics—30 Years of Excellence 1Michael G. Jenkins, Jonathan A. Salem, John Helfinstine, George D. Quinn, and Stephen T. Gonczy Stable Fracture Testing of Brittle Materials 13C. Baudín and A. García-Prieto Adventures and Misadventures in Applying ASTM Standard Test Method C 1421 to Measurements of the Fracture Toughness, KIC, of Glasses 29G. D. Quinn and Jeffrey J. Swab Effects of Aqueous Solutions on Slow Crack Growth of Soda Lime Silicate Glass 45Bronson D. Hausmann and Jonathan A. Salem Modified Asymmetric Four-Point Bend Test Method for In-Plane Shear Properties of Ceramic Matrix Composites at Elevated Temperatures 53Hisato Inoue, Masahiro Takanashi, Takeshi Nakamura, Takuya Aoki, and Toshio Ogasawara Development of Transthickness Tension Test Method for Ceramic Matrix Composites at Elevated Temperatures 61Hisato Inoue, Masahiro Takanashi, and Takeshi Nakamura Fatigue Behavior of SiC/SiC Ceramic Matrix Composites 71Takeshi Nakamura, Shinji Muto, and Takashi Manabe Tension-Compression Fatigue of a Nextel™720/Alumina Composite at 1200° C in Air and in Steam 79R.L. Lanser and M. B. Ruggles-Wrenn Facility for Testing SiC Fiber Tows at Elevated Temperature in Silicic Acid-Saturated Steam 95S. J. Robertson, K. B. Sprinkle, and M. B. Ruggles-Wrenn Fiber Strength of Hi-NicalonTM-S After Oxidation and Scale Crystallization in Si(OH)4 Saturated Steam 109R. S. Hay, R. Corns, A. Ross, B. Larson, and P. Kazmierski Long Term Durability Results from Ceramic Matrix Composites: Comparison Across Multiple Material Systems (Part I) 121G. Ojard, A. Calomino, B. Flandermeyer, J. Brennan, D. Jarmon, and D. Brewer Influence of Curvature on High Velocity Impact of SiC/SiC Composites 131Michael J. Presby, Rabih Mansour, Manigandan Kannan, Richard K. Smith, Gregory N. Morscher, Frank Abdi, Cody Godines, and Sung Choi Characterization of Deformation and Damage in Porous SOFC Components via Spherical Indentation and Simulation 143Zhangwei Chen, Alan Atkinson, and Nigel Brandon Micro-Scale Sand Particles within the Hot-Section of a Gas Turbine Engine 159M. J. Walock, B. D. Barnett, A. Ghoshal, M. Murugan, J. J. Swab, M. S. Pepi, D. Hopkins, G. Gazonas, C. Rowe, and K. Kerner Sintering Properties of TiB2 Synthesized from Carbon Coated Precursors 171Zhezhen Fu and Rasit Koc Microstructure and Phase Relationship of Aluminum Boride/Carbide Composites 183S. Salamone, M. Aghajanian, S. E. Horner, and J. Q. Zheng Application of FeNbC as a Hardfacing Material Using Laser Cladding—Part II 195Eduardo Tavares Galvani, Sergio Simoes, Carlos Henrique Novaes Banov, Hugo Leandro Rosa, Eduardo Cannizza, and Edmundo Burgos Cruz Pressurless Infiltration of Al2O3 Preform Containing Aligned Two-Dimensional Channels with Al-Mg-Si Alloy 207E. C. Hammel, M. S. Shohag, D. O. Olawale, O. I. Okoli, and V. A. Ravi Functional Properties of MWCNT-Alumina Composites Prepared by Novel Approach 217Ondrej Hanzel, Jaroslav Sedlá ek, and Pavol Šajgalík Strength Improvements in Clay-Based Ceramic Reinforced with Discontinuous Basalt Fiber 227Gregory P. Kutyla, Patrick F. Keane, Waltraud M. Kriven, Thomas A. Carlson, and Charles P. Marsh An Experimental Study on Fabrication, Mechanical Behavior Characterization and Micro Structural Evolution in Glass-Metal Joints 235Rakesh Joshi and Rahul Chhibber A Multiscale Analysis Tool for Predicting Flat Coupon Analysis Based Behavior of Ceramic Matrix Composite Components/Sub-Elements 245M. Bailakanavar, A. Nair, P. Woelke, N. Abboud, G. Ojard, and G. Jefferson Simulation and Experimental Validation of the Deformation and Stress Evolution During Cosintering of Ceramic Laminated Composites 263S. E. van Kempen, N. A. Giang, U. A. Özden, A. Bezold, C. Broeckmann, R. Hammerbacher, A. Roosen, and F. Lange Author Index 271

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Book SynopsisThis issue contains 13 papers from The American Ceramic Society's 40th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 24-29, 2016 presented in Symposium 3 - 13th International Symposium on Solid Oxide Fuel Cells: Materials, Science, and Technology and Symposium 14 Single Crystalline Materials for Electrical, Optical, and Medical Applications.Table of ContentsPreface vii Introduction ix SOLID OXIDE FUEL CELLS Development of SOFC Technology at Taiwan Institute of Nuclear Energy Research 3Ruey-Yi Lee, Yung-Neng Cheng, Tai-Nan Lin, Chang-Sing Hwang, Ning-Yih Hsu, Wen-Tang Hong, and Chien-Kuo Liu Development of Plasma Sprayed Protective LSM Coating in INER 19Chun-Liang Chang, Chang-sing Hwang, Chun-Huang Tsai, Sheng-Fu Yang, Wei-Ja Shong, Te-Jung Daron Huang, and Ming-Hsiu Wu Production and Co-Sintering at 950°C of Planar Half Cells with CuO-GDC Cermet Supporting Anode and Li2O-Doped GDC Electrolyte 31V. De Marco, A. Grazioli, and V. M. Sglavo Sintering Properties of TiC-Ni-Mo Cermet Using Nanosized TiC Powders 39Jia Huey Kong, Zhezhen Fu, and Rasit Koc Electrical and Mechanical Properties of Phlogopite Mica/BaO-Al2O3-B2O3-SiO2-Based Glass Sealants for Solid Oxide Fuel Cell 51Chien-Kuo Liu, Wei-Ja Shong, and Ruey-Yi Lee Direct Utilization of Ethanol in Solid Oxide Fuel Cells: Preparation and Characterization of CeO2-Al2O3 Based Anodes 61P. E. V. De Miranda, S. A. Venâncio, B. J. M. Sarruf, G. G. Gomes Jr, and N. Minh Corrosion Study of Ceria Protective Layer Deposited by Spray Pyrolysis on Steel Interconnects 79Dagmara Szymczewska, Sebastian Molin, Ming Chen, Piotr Jasi ski, and Peter Vang Hendriksen Synthesis of Sr2MgMoO6 by Atmosphere-Controlled Calcination Method and Characterization for Solid Oxide Fuel Cells 87Masahiro Kinoshita, Kyota Hara, Tomohiro Onozawa, Kiyoto Shin-mura, Yu Otani, Seiya Ogawa, Eiki Niwa, Takuya Hashimoto, and Kazuya Sasaki Phase Interaction and Distribution in Mixed Ionic Electronic Conducting Ceria-Spinel Composites 99M. Ramasamy, S. Baumann, A. Opitz, R. Iskandar, J. Mayer, D. Udomsilp, U. Breuer, and M. Bram Interface-Matching for Barium Strontium Ferrate-Ceria by Drop-Coating Buffer Layer 113Y. M. Wang, T. C. Chen, and H. Y. Chang Stability of Materials for Solid Oxide Fuel Cells with Ammonia Fuel 123H. Iwai, M. Saito, Y. Yamamoto, K. Inaoka, S. Suzuki, and Y. Takahashi Investigation on the Phase Stability of Perovskite in La-Sr-Cr-Fe-O System 127Hooman Sabarou and Yu Zhong Investigation on the Performance Testing Reliability by Introducing Current Collection Modification for the Solid Oxide Fuel Cell 137Ming-Wei Liao, Tai-Nan Lin, Jen-Chen Chang, Maw-Chwain Lee, Rung-Je Yang, Yang-Chuang Chang, Wei-Xin Kao, Lin-Song Lee, Ruey-Yi Lee, Hong-Yi Kuo, Chun-Yen Yeh, and Yu-Ming Chen CRYSTALLINE MATERIALS FOR ELECTRICAL, OPTICAL AND MEDICAL APPLICATIONS NaNbO3/PVDF Composite: A Flexible Functional Material 155G. F. Teixeira, R. A. Ciola, M. A. Zaghete, J. A. Varela, and E. Longo Author Index 165

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Book SynopsisA collection of 17 papers from thee popular symposia - Symposium 4: Armor Ceramics; Symposium 5: Next Generation Bioceramics and Biocomposites; and Symposium 9: Porous Ceramics: Novel Developments and Applications held during The American Ceramic Society's 40th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 24-29, 2016.Table of ContentsPreface vii Introduction ix ARMOR CERAMICS A Comparison of Damage in Glass and Ceramic Targets 3Brady Aydelotte, Phillip Jannotti, Mark Andrews, and Brian Schuster SPS Sintered Silicon Carbide-Boron Carbide Composites 13Zeynep Ayguzer Yasar, R. A. Haber, and William Rafaniello Effect of Al2O3 on the Densification and Microstructure of B4C 21K. D. Behler, J. C. LaSalvia, E. R. Shanholtz, M. C. Golt, Scott Walck, and K. A. Kuwelkar Ballistic Testing of Small 3D-Printed Alumina Disks with the Energy Method 31Erik Carton and Jaap Weerheijm The Effect of Powder Oxygen Content on the Morphology of Silicon Carbide Densified via Spark Plasma Sintering 39V. DeLucca and R. A. Haber Low Temperature Fabrication of Reaction Bonded Boron Carbide Composites Infiltrated with Al-Si Alloys 49N. Frage, E. Oz, E. Ionash, H. Dilman, and S. Hayun Chemical Interactions in B4C/WC Powder Mixtures Heated Under Inert and Oxidizing Atmospheres 57E. R. Shanholtz, J. C. LaSalvia, K. D. Behler, S. D. Walck, A. Giri, and K. Kuwelkar Simulation of Dwell-to-Penetration Transition for SiC Ceramics Subjected to Impact of Tungsten Long Rods 65Jianming Yuan, Geoffrey E. B. Tan, and Wei Liang Goh The First Static and Dynamic Analysis of 3-D Printed Sintered Ceramics for Body Armor Applications 75Tyrone Jones, Jeffrey J. Swab, and Benjamin Becker NEXT GENERATION BIOCERAMICS In Vitro Properties of Ag-Containing Calcium Phosphates 87Ozkan Gokcekaya, Kyosuke Ueda, Takayuki Narushima, Kouetsu Ogasawara, and Hiroyasu Kanetaka The Use of Bioceramic Dental Cements—An Overview 95Leif Hermansson and Jesper Lööf Combined Effects of Silicate, Calcium and Magnsium Ions on Osteoblast-Like Cell Functions 107A. Obata, T. Ogasawara, S. Yamada, and T. Kasuga Bone Regeneration and Angiogenesis in Rat Calvarial Defects Implanted with Strong Porous Bioactive Glass (13-93) Scaffolds Doped with Copper or Loaded with BMP2 113Mohamed N. Rahaman, Yinan Lin, and B. Sonny Bal Design, Fabrication and Testing of Bioactive Glass Scaffolds for Structural Bone Repair 127Wei Xiao, Mohsen Asle Zaeem, Mohamed N. Rahaman, and B. Sonny Bal POROUS CERAMICS Effect of Membranes in Exhaust Particulate Filtration 139J. Adler and U. Petasch Enforcing of Mechanical Properties of Alumina Foams 149Bodo Zierath, Peter Greil, Martin Stumpf, and Tobias Fey 3D Mapping of Density and Crack Propagation Through Sintering of Catalyst Tablets by X-Ray Tomography 163H. S. Jacobsen, A. Puig-Molina, N. Dalskov, and H. L. Frandsen Author Index 171

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Book SynopsisThis issue contains 9 papers from The American Ceramic Society's 40th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 24-29, 2016. This issue includes papers presented in the 10th International Symposium on Advanced Processing and Manufacturing Technologies for Structural and Multifunctional Materials and Systems (Symposium 8), Additive Manufacturing and 3D Printing Technologies (Focused Session 4), and Field Assisted Sintering (Focused Session 5).Table of ContentsPreface vii Introduction ix FIELD ASSISTED SINTERING Flash Sintering of Alumina and Its Microstructural Evolution 3Mattia Biesuz and Vincenzo M. Sglavo Enhancements on FAST Sintering Systems Promote Transfer from the Lab to Industrial Applications 11J. Hennicke, T. Kessel, and J. Raethel Combining Flash Sintering/Sinterforging with Hybrid FAST/SPS Technology for Oxide and Non-Oxide Materials 21J. Hennicke, T. Kessel, and J. Raethel Low Temperature Fabrication of Transparent Magnesium Aluiminate Spinel by High Pressure Spark Plasma Sintering 27M. Sokol, S. Kalabukhov, and N. Frage ADVANCED PROCESSING AND MANUFACTURING Defect Control of SiC Polycrystalline Fiber Aiming for Higher Strength 39Toshihiro Ishikawa and Hiroshi Oda TEM Analysis of Interfaces in Diffusion-Bonded Silicon Carbide Ceramics Joined Using Metallic Interlayers 49T. Ozaki, Y. Hasegawa, H. Tsuda, S. Mori, M. C. Halbig, M. Singh, and R. Asthana Micro-Computed Tomography Characterization of Isotropic Filler Distribution in Magnetorheological Elastomeric Composites 57Sneha Samal, Jarmil Vlach, Marcela Kolinova, and Pavel Kavan ADDITIVE MANUFACTURING Development of Advanced Ceramic Fuel Cells Using Additive Manufacturing Technology (I): Design and Modeling 73Yanhai Du, Aliaa Maar, and Kai Zhao Rapid Manufacturing of Ceramic Parts 81Wang Xiufeng, Wang Jia, Fan Xiaopu, Yu Chenglong, Jiang Hongtao, Yang Yang, Li Hui, Cao Xinqiang, and Zhang Juanjuan ADVANCED MATERIALS AND INNOVATIVE PROCESSING IDEAS FOR THE INDUSTRIAL ROOT TECHNOLOGY Nano Technology in Development of Functional Coatings 91A.S. Khanna, Shalini Dolai, and Karanveer Aneja Tailoring the Functional Properties of Niobium Carbide 101Mathias Woydt, Hardy Mohrbacher, Jef Vleugels, and Shuigen Huang Author Index 115

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