Chemistry Books

Book SynopsisIntroduction to Statistical Analysis of Laboratory Data presents a detailed discussion of important statistical concepts and methods of data presentation and analysis Provides detailed discussions on statistical applications including a comprehensive package of statistical tools that are specific to the laboratory experiment process Introduces terminology used in many applications such as the interpretation of assay design and validation as well as fit for purpose procedures including real world examples Includes a rigorous review of statistical quality control procedures in laboratory methodologies and influences on capabilities Presents methodologies used in the areas such as method comparison procedures, limit and bias detection, outlier analysis and detecting sources of variation Analysis of robustness and ruggedness including multivariate influences on response are introduced to account for controllable/uncontrollable laboraTrade Review"The book presents a detailed discussion of important statistical concepts and methods of data presentation and analysis. -Provides detailed discussions on statistical applications including a comprehensive package of statistical tools that are specific to the laboratory experiment process. - Introduces terminology used in many applications such as the interpretation of assay design and validation as well as fit for purpose" procedures including real world examples." (Zentralblatt MATH 2016)Table of ContentsPreface xi Acknowledgments xv 1 Descriptive Statistics 1 1.1 Measures of Central Tendency 1 1.2 Measures of Variation 4 1.3 Laboratory Example 7 1.4 Putting it All Together 8 1.5 Summary 10 References 10 2 Distributions and Hypothesis Testing in Formal Statistical Laboratory Procedures 11 2.1 Introduction 11 2.2 Confidence Intervals (CT) 19 2.2.1 Confidence Interval (CI) for the Population Mean – The t-Distribution 20 2.2.2 Confidence Interval for the Variance and Standard Deviation 21 2.3 Inferential Statistics – Hypothesis Testing 23 2.3.1 t-Test for Means 25 2.3.2 Test for Variation: Coefficient of Variation (CV) 28 2.3.3 Two-Sample Test of the Population Means 29 2.3.4 One-Way Analysis of Variance (ANOVA) 34 2.3.5 Nonparametric Tests for Skewed Data 40 References 41 3 Method Validation 43 3.1 Introduction 43 3.2 Accuracy 45 3.2.1 Method 1 45 3.2.2 Method 2 56 3.3 Brief Introduction to Bioassay 59 3.3.1 Direct Assay 59 3.3.2 Indirect Assay 61 3.4 Sensitivity, Specificity (Selectivity) 69 3.5 Method Validation and Method Agreement – Bland-Altman 73 References 76 4 Methodologies in Outlier Analysis 79 4.1 Introduction 79 4.2 Some Outlier Determination Techniques 80 4.2.1 Grubb Statistic 82 4.2.2 Other Forms of the Grubb Statistic 84 4.2.3 Studentized Range Statistic 85 4.2.4 Sequential Test of Many Outliers 86 4.2.5 Mahalanobis Distance Measure 88 4.2.6 Dixon Q-Test for a Single Outlier 91 4.2.7 The Box Plot 94 4.2.8 Median Absolute Deviation 95 4.3 Combined Method Comparison Outlier Analysis 96 4.3.1 Further Outlier Considerations 96 4.3.2 Combined Method Comparison Outlier Analysis – Refined Method Comparisons Using Bland – Altman 98 4.4 Some Consequences of Outlier Removal 103 4.5 Considering Outlier Variance 104 4.5.1 The Cochran C test 104 4.5.2 Cochran G Test 107 References 110 5 Statistical Process Control 113 5.1 Introduction 113 5.2 Control Charts 115 5.2.1 Means (X-bar) Control Charts 117 5.2.2 Range Control Charts 122 5.2.3 The S-Chart 124 5.2.4 The Median Chart 126 5.2.5 Mean (X-bar) and S-Charts Based on the Median Absolute Deviation (MAD) 128 5.3 Capability Analysis 131 5.4 Capability Analysis – An Alternative Consideration 137 References 139 6 Limits of Calibration 141 6.1 Calibration: Limit Strategies for Laboratory Assay Data 141 6.1.1 Definition – Calibration 141 6.2 Limit Strategies 142 6.2.1 Example – Estimation of LoB and LoD for Drug Assay 142 6.2.2 LoQ Results 144 6.2.3 A Comparison of Empirical and Statistical Approaches to the LoD and LoQ 145 6.2.4 Example – LoD/LoQ, GC – MS Approach 145 6.2.5 LoD/LoQ, GC – MS Approach 146 6.2.6 Explanation of the Difficulty of the Statistical Methodology for the LoD and LoQ 147 6.2.7 Another LoQ Method 151 6.3 Method Detection Limits (EPA) 151 6.3.1 Method Detection Limits 151 6.3.2 Example – Atrazine by Gas Chromatography (GC) 152 6.3.3 LoD and LoQ Summary 153 6.4 Data Near the Detection Limits 154 6.4.1 Biased Estimators 154 6.4.2 Computing Some Statistics with the LoD in the Data 154 6.5 More on Statistical Management of Nondetects 156 6.5.1 Model-Based Examples of Measuring Nondetects 157 6.5.2 An Alternative Regression Approach with Improvements (Refer to the Box Cox Transformation in Chapter 5) 160 6.5.3 Extension of the ROS Method for Multiple NDs in Various Positions 163 6.5.4 Cohen’s Adjustment 165 6.6 The Kaplan – Meier Method (Nonparametric Approach) for Analysis of Laboratory Data with Nondetects 170 References 174 7 Calibration Bias 177 7.1 Error 177 7.1.1 Types of Error 179 7.2 Uncertainty 180 7.3 Sources of Uncertainty 180 7.4 Estimation Methods of Uncertainty 181 7.4.1 Statistical Estimation Methods of Type A Uncertainty 181 7.4.2 Estimation Methods of Type B Uncertainty 183 7.4.3 Estimation Methods of Combined and Expanded Uncertainties (Normal Data) 187 7.4.4 Estimation Methods of Combined and Expanded Uncertainties (Nonnormal Data) 190 7.4.5 Another Method of Estimating Uncertainties for Nonnormal Data (Nonparametric) 192 7.5 Calibration Bias 194 7.5.1 Gas Chromatographic/Mass Spectrometric (GC – MS) Calibration Bias 197 7.5.2 Discussion 205 7.6 Multiple Instruments 205 7.7 Crude Versus Precise Methodologies 208 References 210 8 Robustness and Ruggedness 213 8.1 Introduction 213 8.2 Robustness 214 8.3 Ruggedness 216 8.4 An Alternative Procedure for Ruggedness Determination 224 8.5 Ruggedness and System Suitability Tests 227 8.5.1 Determining the SST Limits from Replicated Experimentation 228 8.5.2 Determining the SST Limits from Statistical Prediction 231 References 233 Index 235

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Book SynopsisThe book examines the possibility of integrating different membrane unit operations (microfiltration, ultrafiltration, nanofiltration, reverse osmosis, electrodialysis and gas separation) in the same industrial cycle or in combination with conventional separation systems.Table of ContentsList of Contributors ix Preface xi 1 Ultrafiltration, Microfiltration, Nanofiltration and Reverse Osmosis in Integrated Membrane Processes 1Catherine Charcosset 1.1 Introduction 1 1.2 Membrane Processes 2 1.2.1 Ultrafiltration, Microfiltration and Nanofiltration 2 1.2.2 Reverse Osmosis 3 1.2.3 Membrane Distillation 3 1.2.4 Electrodialysis 4 1.2.5 Membrane Bioreactors 5 1.3 Combination of Various Membrane Processes 6 1.3.1 Pressure-Driven Separation Processes 6 1.3.2 Membrane Distillation and Pressure-Driven Membrane Processes 12 1.3.3 Electrodialysis and Pressure-Driven Membrane Processes 13 1.3.4 Membrane Bioreactors and Pressure-Driven Separation Processes 14 1.3.5 Other Processes and Pressure-Driven Separation Processes 15 1.4 Conclusion 17 List of Abbreviations 18 References 18 2 Bioseparations Using Integrated Membrane Processes 23Raja Ghosh 2.1 Introduction 23 2.2 Integrated Bioseparation Processes Involving Microfiltration 24 2.3 Integrated Bioseparation Processes Involving Ultrafiltration 28 2.4 Conclusion 31 References 32 3 Integrated Membrane Processes in the Food Industry 35Alfredo Cassano 3.1 Introduction 35 3.2 Fruit Juice Processing 36 3.2.1 Fruit Juice Clarification 36 3.2.2 Fruit Juice Concentration 38 3.2.3 Integrated Systems in Fruit Juice Processing 40 3.3 Milk and Whey Processing 48 3.3.1 Integrated Systems in Milk Processing 48 3.3.2 Integrated Systems in Cheesemaking 51 3.3.3 Integrated Systems in Whey Processing 52 3.4 Conclusions 54 List of Abbreviations 54 References 55 4 Continuous Hydrolysis of Lignocellulosic Biomass via Integrated Membrane Processes 61Mohammadmahdi Malmali and S. Ranil Wickramasinghe 4.1 Introduction 61 4.2 Continuous Enzymatic Hydrolysis 63 4.3 Integrated Submerged Membrane System 65 4.4 Sugar Concentration 66 4.5 Sugar Concentration and Hydrolysate Detoxification by Nanofiltration 68 4.6 Statistical Design of Experiments 69 4.7 Analysis of Variance using Response Surface Methodology 69 4.8 Future Challenges 74 4.9 Conclusion 75 Acknowledgements 75 List of Abbreviations 75 List of Symbols 75 References 76 5 Integrated Membrane Processes for the Preparation of Emulsions, Particles and Bubbles 79Goran T. Vladisavljevi´c 5.1 Introduction 79 5.1.1 Membrane Dispersion Processes 80 5.1.2 Membrane Treatment of Dispersions 81 5.1.3 Comparison of Membrane and Microfluidic Drop Generation Processes 82 5.1.4 Comparison of Membrane and Conventional Homogenisation Processes 83 5.2 Membranes for Preparation of Emulsions and Particles 84 5.2.1 SPG Membrane 84 5.2.2 Microengineered Membranes 90 5.3 Production of Emulsions Using SPG Membrane 92 5.4 Production of Emulsions Using Microengineered Membranes 96 5.5 Factors Affecting Droplet Size in DME 98 5.5.1 Effect of Transmembrane Pressure and Flux 99 5.5.2 Influence of Pore (Channel) Size and Shear Stress on the Membrane Surface 101 5.5.3 Influence of Surfactant 101 5.6 Factors Affecting Droplet Size in PME 103 5.7 Integration of ME with Solid/Semi-Solid Particle Fabrication 104 5.7.1 Integration of ME and Crosslinking of Gel-forming Polymers 104 5.7.2 Integration of ME and Melt Solidification 114 5.7.3 Integration of ME and Polymerisation 115 5.7.4 Integration of ME and Solvent Evaporation/Extraction 118 5.8 Integration of Membrane Permeation and Gas Dispersion 120 5.9 Integration of Membrane Micromixing and Nanoprecipitation 121 5.10 Conclusions 123 List of Acronyms 123 Symbols 124 Subscripts 126 References 126 6 Nanofiltration in Integrated Membrane Processes 141Bart Van der Bruggen 6.1 Introduction 141 6.2 Pretreatment for Nanofiltration 144 6.3 Nanofiltration as a Pretreatment Method 146 6.4 Processes in Series 148 6.5 Integrated Processes 150 6.6 Hybrid Processes 153 6.7 Nanofiltration Cascades 156 6.8 Conclusions 158 List of Abbreviations 159 References 159 7 Seawater, Brackish Waters, and Natural Waters Treatment with Hybrid Membrane Processes 165Maxime Ponti´e and Catherine Charcosset 7.1 Introduction 165 7.2 Desalination Market 166 7.2.1 Growth of Desalination Capacity Worldwide 166 7.2.2 Desalination Technologies 167 7.3 Seawater and Brackish Waters Composition 168 7.3.1 Seawater Composition 168 7.3.2 Brackish Water versus Seawater 168 7.3.3 Product Water Specification 170 7.4 Desalination with Integrated Membrane Processes 170 7.4.1 MF/UF–RO 170 7.4.2 NF versus RO 172 7.4.3 NF–RO 174 7.5 Natural Water Treatment Using Hybrid Membrane Processes 176 7.5.1 Natural Organic Matter 178 7.5.2 Arsenic 183 7.5.3 Other Species 186 7.6 Conclusion 190 List of Acronyms 191 References 192 8 Wastewater Treatment Using Integrated Membrane Processes 197Jinsong Zhang and Anthony G. Fane 8.1 Introduction 197 8.2 IMS Application for Wastewater Treatment: Current Status 198 8.2.1 IMS for Textile Industrial Wastewater: Target to Zero Discharge 198 8.2.2 Integrated Pressure-Driven Membrane Process for Municipal Wastewater Reclamation 200 8.2.3 Integrated Multiple Function Driven Membrane Process for Wastewater Reclamation 212 8.3 Strategic Co-location Concept for Integrated Process Involving RO, PRO, and Wastewater Treatment 219 8.4 Conclusions 221 Nomenclature 221 List of Greek letters 222 References 222 9 Membrane Reactor: An Integrated “Membrane + Reaction” System 231Angelo Basile, Adolfo Iulianelli and Simona Liguori 9.1 Introduction 231 9.2 Hydrogen Economy 232 9.2.1 Why Membrane Reactors? 232 9.3 Membrane Reactors 235 9.3.1 Membrane Reactors Utilization 236 9.4 Membranes for Membrane Reactors 236 9.4.1 Ceramic Membranes 237 9.4.2 Zeolite Membranes 237 9.4.3 Carbon Membranes 238 9.4.4 Metal Membranes 238 9.4.5 Composite Membranes 239 9.5 Mass Transport Mechanisms for Inorganic Membranes 239 9.6 Applications of Inorganic Membrane Reactors 241 9.6.1 Recent Advances on Hydrogen Production in MRs from Steam Reforming of Renewable Sources 241 9.7 Conclusions 244 List of Symbols 245 List of Abbreviations 245 References 246 10 Membranes for IGCC Power Plants 255Kamran Ghasemzadeh, Angelo Basile, and Seyyed Mohammad Sadati Tilebon 10.1 Introduction 255 10.2 IGCC Technology for Power Generation 256 10.3 Application of Membranes in an IGCC Power Plants 257 10.3.1 Hydrogen Selective Membranes 264 10.3.2 Oxygen Selective Membranes 272 10.3.3 CO2 Selective Membranes 275 10.4 Conclusion and Future Trends 280 Abbreviations 280 References 281 11 Integration of a Membrane Reactor with a Fuel Cell 285Viktor Hacker, Merit Bodner, and Alexander Schenk 11.1 Introduction 285 11.2 Fuel Cell Basics 286 11.2.1 Reaction Mechanisms 287 11.2.2 Electrochemical Basics of the Fuel Cell 289 11.3 Different Types of Fuel Cells 292 11.3.1 Methods of Classification 292 11.3.2 Fuel Cell Types 294 11.4 Contaminations of the PEFC 295 11.4.1 Anode Gas Stream 295 11.4.2 Cathode Gas Stream 297 11.4.3 Contaminations of Components 298 11.5 Methods to Avoid Poisoning 298 11.5.1 Increasing the Fuel Cell Tolerance towards Contaminations 299 11.5.2 Avoiding Contaminations 300 11.6 Conclusion 302 List of Abbreviations 302 List of Symbols 302 References 303 12 Solar Membrane Reactor 307Kamran Ghasemzadeh, Angelo Basile, and Abbas Aghaeinejad-Meybodi 12.1 Introduction 307 12.2 Configurations of Solar MR Systems 308 12.2.1 Solar MRs for Water and Wastewater Treatment 309 12.2.2 Solar MRs for Hydrogen Production 312 12.3 Solar MRs Application from a Modeling Point of View 319 12.3.1 Water Decomposition Literature 319 12.3.2 Steam Reforming Literature 320 12.4 Solar MRs Application from an Experimental Point of View 322 12.4.1 Water Decomposition Literature 322 12.4.2 Water Electrolysis Literature 329 12.4.3 Steam Reforming Literature 331 12.5 The Main Challenges 334 12.6 Conclusion and Future Trends 335 List of Abbreviations 335 References 336 13 Membrane-Adsorption Integrated Systems/Processes 343Sayed S. Madaeni and Ehsan Salehi 13.1 Introduction 343 13.2 Adsorption Pretreatment for Membranes 345 13.3 Integrated Membrane-Adsorption Systems 347 13.3.1 LPM-Adsorption Integration 348 13.3.2 Membrane-Adsorption Bioreactors 352 13.3.3 MABR Operating Conditions 354 13.3.4 MABR Applications 355 13.4 Membrane Adsorbents 356 13.4.1 Protein-Adsorbent Membranes 357 13.4.2 Metal-Adsorbent Membranes 358 13.4.3 Imprinted-Membrane Adsorbents 360 13.4.4 Thin Membrane Adsorbents 362 13.4.5 Modeling Aspects 362 13.4.6 Regeneration and Reuse 365 13.5 Adsorption Post-treatment for Membranes 366 References 367 Index 375

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Book SynopsisThe current volume continues the tradition of providing significant and interesting procedures, which should prove worthwhile to many synthetic chemists working in increasingly diverse areas. Following precedent, there is no specific or central theme to this volume.

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Book SynopsisThis volume of Inorganic Syntheses spans the preparations of wide range of important inorganic, organometallic and solid-state compounds. The volume is divided into 6 chapters. The first chapter contains the syntheses of some key early transition metal halide clusters and the very useful mononuclear molybdenum(III) synthon, MoCl3(THF)3. Chapter 2 covers the synthesis of a number of cyclopentadienyl compounds, including a novel route to sodium and potassium cyclopentadienide, MC5H5. Chapter 3 details synthetic procedures for a range of metal-metal bonded compounds, including several with metal-metal multiple bonds. Chapter 4 contains procedures for a range of early and late transition metal compounds, each a useful synthon for further synthetic elaboration. Chapter 5 deals with the synthesis of a number of main group compounds and ligands, while Chapter 6 covers teaching laboratory experiments.Table of ContentsPreface v Dedication vii Notice to Contributors and Checkers xv Toxic Substances and Laboratory Hazards xvii Chapter One TRANSITION METAL HALIDE COMPOUNDS 1 1. Octahedral Hexatantalum Halide Clusters 1 A. Tetradecachlorohexatantalum Octahydrate 3 B. Tetradecabromohexatantalum Octahydrate 4 C. Tetrakis(benzyltributylammonium) Octadecachlorohexatantalate 5 2. Octahedral Hexamolybdenum Halide Clusters 8 A. Tetradecachlorohexamolybdate Hexahydrate (Chloromolybdic Acid) 10 B. Hexamolybdenum Dodecachloride 12 3. Ether Complexes of Molybdenum(III) and Molybdenum(IV) Chlorides 15 A. Tetrachlorobis(diethyl ether)molybdenum(IV) 16 B. Trichlorotris(tetrahydrofuran)molybdenum(III) 17 4. Octahedral Hexatungsten Halide Clusters 19 A. Bis(hydroxonium) Tetradecachlorohexatungstate Heptahydrate (Chlorotungstic Acid) 21 B. Hexatungsten Dodecachloride 22 5. Trinuclear Tungsten Halide Clusters 24 A. Tritungsten Decachloride 26 B. Trisodium Tridecachlorotritungstate 27 C. Tris(benzyltributylammonium) Tridecachlorotritungstate 28 6. Crystalline and Amorphous Forms of Tungsten Tetrachloride 30 A. Crystalline Tungsten Tetrachloride by Solid-State Reduction 32 B. Amorphous Tungsten Tetrachloride by Solution-Phase Reduction 33 Chapter Two CYCLOPENTADIENYL COMPOUNDS 35 7. Sodium and Potassium Cyclopentadienide 35 A. Sodium Cyclopentadienide 36 B. Potassium Cyclopentadienide 37 8. (Pentafluorophenyl)cyclopentadiene and its Sodium Salt 38 A. (Pentafluorophenyl)cyclopentadiene 39 B. Sodium (Pentafluorophenyl)cyclopentadienide 41 9. Bis(η5-pentamethylcyclopentadienyl) Complexes of Scandium 42 A. Bis(η5-pentamethylcyclopentadienyl)chloroscandium 43 B. Bis(η5-pentamethylcyclopentadienyl)methylscandium 44 C. Bis(η5-pentamethylcyclopentadienyl)phenylscandium 45 D. Bis(η5-pentamethylcyclopentadienyl)(o-tolyl)scandium 46 10. Bis(η5-pentamethylcyclopentadienyl) Complexes of Titanium, Zirconium, and Hafnium 47 A. Bis(η5-pentamethylcyclopentadienyl)dichlorotitanium(IV) 47 B. Bis(η5-pentamethylcyclopentadienyl)dichlorozirconium(IV) 49 C. Bis(η5-pentamethylcyclopentadienyl)dichlorohafnium(IV)50 11. Bis(η5-pentamethylcyclopentadienyl) Complexes of Niobium and Tantalum 52 A. Bis(η5-pentamethylcyclopentadienyl)dichlorotantalum(IV) 53 B. Bis(η5-pentamethylcyclopentadienyl)dichloroniobium(IV) 55 12. Bis(η5-pentamethylcyclopentadienyl) Complexes of Molybdenum 58 A. Bis(pentamethylcyclopentadienyl)dichloromolybdenum(IV) 59 B. Bis(pentamethylcyclopentadienyl)dihydridomolybdenum(IV) 61 13. (η5-Cyclopentadienyl)tricarbonylmanganese(I) Complexes 62 A. (η5-Cyclopentadienyl)tricarbonylmanganese(I) 63 B. (η5-Pentamethylcyclopentadienyl)tricarbonylmanganese(I) 63 14. 1,10-Diaminoferrocene 65 A. 1,10-Dilithioferrocene N,N,N0,N0-Tetramethylethylenediamine 66 B. 1,10-Dibromoferrocene 67 C. One-Pot Preparation of 1,10-Dibromoferrocene from Ferrocene 68 D. 1,10-Diaminoferrocene 69 E. 1,10-Diaminoferrocenium Hexafluorophosphate 70 F. 1,10-Diaminoferrocenium Triflate 71 15. Mono(η5-pentamethylcyclopentadienyl) Complexes of Osmium 72 A. Bromoosmic Acid 74 B. Bis(η5-pentamethylcyclopentadienyl)tetrabromodiosmium(III) 75 C. (η5-Pentamethylcyclopentadienyl)(1,5-cyclooctadiene)-bromoosmium(II) 76 Chapter Three COMPOUNDS WITH METAL–METAL BONDS 78 16. Tetra(acetato)dimolybdenum(II) 78 17. Supramolecular Arrays Based on Dimolybdenum Building Blocks 81 A. Tetrakis(N,N0-di-p-anisylformamidinato)dimolybdenum(II) 84 B. Tris(N,N0-di-p-anisylformamidinato)di(chloro)-dimolybdenum(II,III) 86 C. cis-Bis(N,N0-di-p-anisylformamidinato)tetrakis(acetonitrile)-dimolybdenum(II) Bis(tetrafluoroborate) 87 D. (μ2-Succinato)bis[tris(N,N0-di-p-anisylformamidinato)-dimolybdenum(II)] 88 E. (μ2-η2,η2-Molybdato)bis[tris(N,N0-di-p-anisylformamidinato)-dimolybdenum(II)] 89 F. (μ2-N,N0-Diphenylterephthaloyldiamidato)bis[tris(N,N0-di-panisylformamidinato) dimolybdenum(II)] 90 G. Molecular Propeller: (μ3-Trimesate)tris[tris(N,N0-di-panisylformamidinato) dimolybdenum(II)] 91 H. Molecular Loop: closo-Bis(μ2-malonato)bis[bis(N,N0-di-panisylformamidinato) dimolybdenum(II)] 92 I. Molecular Triangle: closo-Tris(μ2-eq,eq-1,4-cyclohexanedicarboxylato) tris[bis(N,N0-di-p-anisylformamidinato)-dimolybdenum(II)]92 J. Molecular Square: closo-Tetrakis(μ2-oxalato)tetrakis[bis(N,N0-di-p-anisylformamidinato)dimolybdenum(II)] 93 K. Molecular Cage: closo-Tetrakis(μ3-trimesate)hexakis[bis(N,N0-di-p-anisylformamidinato)dimolybdenum(II)] 94 18. Dimolybdenum and Ditungsten Hexa(alkoxides) 95 A. Hexa(tert-butoxy)dimolybdenum(III) 96 B. Hexakis(2-trifluoromethyl-2-propoxy)dimolybdenum(III) 97 C. Sodium Heptachloropentakis(tetrahydrofuran)ditungstate(III) 98 D. Hexa(tert-butoxy)ditungsten(III) 99 E. Hexakis(2-trifluoromethyl-2-propoxy)ditungsten(III) 100 19. Linear Trichromium, Tricobalt, Trinickel, and Tricopper Complexes of 2,20-Dipyridylamide 102 A. Dichlorotetrakis(2,20-dipyridylamido)trichromium(II) 103 B. Dichlorotetrakis(2,20-dipyridylamido)tricobalt(II) 104 C. Dichlorotetrakis(2,20-dipyridylamido)trinickel(II) 105 D. Dichlorotetrakis(2,20-dipyridylamido)tricopper(II) 106 E. Bis(acetonitrile)tetrakis(2,20-dipyridylamido)trichromium(II) Bis(hexafluorophosphate) 107 F. Bis(acetonitrile)tetrakis(2,20-dipyridylamido)tricobalt(II) Bis(hexafluorophosphate) 108 G. Bis(acetonitrile)tetrakis(2,20-dipyridylamido)trinickel(II) Bis(hexafluorophosphate) 108 20. Bis(tetrabutylammonium) Octachloroditechnetate(III) 110 A. Tetrabutylammonium Pertechnetate(VII) 111 B. Tetrabutylammonium Oxotetrachlorotechnetate(V) 112 C. Bis(tetrabutylammonium) Octachloroditechnetate(III) 112 21. Diruthenium Formamidinato Complexes 114 A. Chlorotris(acetato)(N,N0-di-2,6-xylylformamidinato)-diruthenium(II,III) 115 B. trans-Chlorobis(acetato)bis(N,N0-di-2,6-xylylformamidinato)-diruthenium(II,III) 117 C. cis-Chlorobis(acetato)bis(N,N0-di-p-anisylformamidinato)-diruthenium(II,III) 118 D. Chloro(acetato)tris(N,N0-di-p-anisylformamidinato)-diruthenium(II,III) 119 E. Chlorotetrakis(N,N0-di-p-anisylformamidinato)-diruthenium(II,III) 120 22. Heptacarbonyl(disulfido)dimanganese(I) 122 23. Di(carbido)tetracosa(carbonyl)decaruthenate(2–) Salts 124 A. Calcium Di(carbido)tetracosa(carbonyl)decaruthenate(2–) 124 B. Bis[bis(triphenylphosphoranylidene)ammonium] Di(carbido)tetracosa(carbonyl)decaruthenate(2–) 125 Chapter Four GENERAL TRANSITION METAL COMPOUNDS 127 24. Bis(1,2-bis(dimethylphosphano)ethane)tricarbonyltitanium(0) and Hexacarbonyltitanate(2–) 127 A. Bis(1,2-bis(dimethylphosphano)ethane)-tricarbonyltitanium(0) 129 B. Bis[18-crown-6)(acetonitrile)potassium] Hexacarbonyltitanate(2–) 131 25. Tungsten Benzylidyne Complexes 134 A. Trichloro(1,2-dimethoxyethane)benzylidynetungsten(VI) 135 B. Chloro Bis[1,2-bis(diphenylphosphino)ethane]-benzylidynetungsten(IV) 136 26. Tungsten Oxytetrachloride and (Acetonitrile)tetrachlorotungsten Imido Complexes 138 A. Tungsten Oxytetrachloride 139 B. (Acetonitrile)tetrachloro(phenylimido)tungsten(VI) 140 C. (Acetonitrile)tetrachloro(2-propylimido)tungsten(VI) 141 D. (Acetonitrile)tetrachloro(2-propenylimido)tungsten(VI) 142 27. Tungsten Oxytetrachloride and Several Tungstate Salts 143 A. Tungsten Oxytetrachloride 144 B. Bis(tetrabutylammonium) Hexapolytungstate 145 C. Di(cetylpyridinium) Peroxoditungstate 146 D. Bis(tetrabutylammonium) Phenylphosphonatodiperoxotungstate 147 28. Bromotricarbonyldi(pyridine)manganese(I) 148 29. Bis(tetraethylammonium) fac-Tribromotricarbonylrhenate(I) and -Technetate(I) 149 A. Bis(tetraethylammonium) fac-Tribromotricarbonylrhenate(I) 151 B. Bis(tetraethylammonium) fac-Trichlorotricarbonyltechnetate(I) 152 30. Methyl(oxo)rhenium(V) Complexes with Chelating Ligands 155 A. Methyl(oxo)(1,2-ethanedithiolato)rhenium(V) Dimer 156 B. Methyl(oxo)bis(2-oxyquinoline)rhenium(V) 157 C. Methyl(oxo)(2,20-thiodiacetato)(triphenylphosphine)-rhenium(V) 158 31. Hexahydridoferrate(II) Salts 160 A. Tetrakis[bromobis(tetrahydrofuran)magnesium] Hexahydridoferrate(II) 161 B. Tetrakis[2-methyl-2-propoxomagnesium] Hexahydridoferrate(II) 163 32. Tris(allyl)iridium and -Rhodium 165 A. Allyllithium 166 B. mer-Trichlorotris(tetrahydrothiophene)iridium(III) 166 C. mer-Trichlorotris(tetrahydrothiophene)rhodium(III) 167 D. Tris(allyl)iridium(III) 168 E. Tris(allyl)rhodium(III) 170 33. Trinuclear Palladium(II) Acetate 171 Chapter Five MAIN GROUP COMPOUNDS AND LIGANDS 174 34. Monocarbaborane Anions with 10 or 12 Vertices 174 A. Tetraethylammonium arachno-6-Carba-decaboranate(14) 176 B. Tetraethylammonium closo-2-Carba-decaboranate(10) 177 C. Tetraethylammonium closo-1-Carba-decaboranate(10) 178 D. Tetraethylammonium closo-1-Carba-dodecaboranate(12) 179 E. Tetraethylammonium nido-6-Phenyl-6-carbadecaboranate(12) 180 F. Tetraethylammonium closo-2-Phenyl-2-carbadecaboranate(10) 181 G. Tetraethylammonium closo-1-Phenyl-1-carbadecaboranate(10) 182 H. Tetraethylammonium closo-1-Phenyl-1-carbadodecaboranate(12) 183 35. Tetrakis(5-tert-butyl-2-hydroxyphenyl)ethene 186 A. 5,50-Di-tert-butyl-2,20-dimethoxybenzophenone 187 B. Titanium Trichloride 1,2-Dimethoxyethane (1:1.5) 189 C. Tetrakis(5-tert-butyl-2-methoxyphenyl)ethene 189 D. Tetrakis(5-tert-butyl-2-hydroxyphenyl)ethene 192 36. Electrochemical Synthesis of Tetraethylammonium Tetrathiooxalate 195 37. Mid-Infrared Emitting Lead Selenide Nanocrystal Quantum Dots 198 A. Lead Selenide NQDs Emitting at 2.5 μm (0.50 eV) 199 B. Lead Selenide NQDs Emitting at 2.8 μm (0.44 eV) 200 C. Lead Selenide NQDs Emitting at 3.3 μm (0.38 eV) 201 D. Lead Selenide NQDs Emitting at 3.5 μm (0.35 eV) 201 Chapter Six TEACHING LABORATORY EXPERIMENTS 203 38. Tetra(acetato)dichromium(II) Dihydrate 203 39. Keggin Structure Polyoxometalates 210 A. Tri(ammonium) 12-Molybdophosphate 211 B. 12-Tungstosilicic Acid 212 C. 12-Tungstophosphoric Acid 214 D. 12-Molybdophosphoric Acid 215 40. Quadruply Metal–Metal Bonded Complexes of Rhenium(III) 217 A. Tetrabutylammonium Perrhenate(VII) 218 B. Bis(tetrabutylammonium) Octachlorodirhenate(III) 219 C. Tetra(acetato)dichlorodirhenium(III) 221 41. Bis[bis(triphenylphosphoranylidene)ammonium] Undecacarbonyltriferrate(2

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Book SynopsisExpert insight and guidance on integrating safety into design to significantly reduce risks to people, systems, property, and communities Safe designrefers to the integration of hazard identification and risk assessment methods early in thedesignprocess so as to eliminate or minimize the risks of catastrophic failure throughout the life of a system, process, product, or service. This bookprovides engineers, designers, scientists and governmental officialswith the knowledge and tools needed to seamlessly incorporate safety intothe design of civil, industrial, and agricultural installations, as well as transportation systems, so as to minimize the risk of accidents and injuries. The methodology described in Safety in Design originates from the continuous safeguarding techniques first developed in the chemical industry and can successfully be applied to a range of industrial and civil settings. While the author focuses mainly on the aspects of safe design, he also addresses procedures which have a proven track record of preventing and alleviating the impacts of accidents with existing designs. He shares lessons learned from his nearly half-century of experience in the field and provides accounts of mishaps which could have been prevented, or significantly mitigated, based on data collected from approximately seventy incidents that have occurred in various countries. Describes the application of safe design in an array of fields, including the chemical industry, transportation, farming, the building trade, and leisure Reviews the history of intrinsic process safeguarding, which was first used in the chemical industry to minimize the risk of human error or instrumentation failure Describes dozens of preventable incidents to illustrate the critical role safe design can play Provides expert guidance and valuable tools for seamlessly weaving safety into every phase of the design process Safety in Design is an indispensable working resource for chemical, civil, mechanical, risk, and safety engineers, as well as professional R&D scientists, and process safety professionals. It is also a useful reference for insurers who deal with catastrophic loss potentials, and for government personnel who regulate or monitor industrial plants and procedures, traffic systems, and more.Table of ContentsPreface xi Acknowledgments xiii 1 Introduction 1 1.1 Introduction 1 1.2 Intrinsic Continuous Process Safeguarding 1 1.3 The Flixborough Accident in the United Kingdom in 1974 2 1.4 The Seveso Emission in Italy in 1976 3 1.5 The Bhopal Emission in India in 1984 5 1.6 Concluding Remarks 5 2 Procedural, Active, and Passive Safety 7 2.1 Introduction 7 2.2 Definitions 8 2.3 Four Failures of Emergency Power Units 8 2.3.1 Introduction 8 2.3.2 Twenteborg Hospital at Almelo in The Netherlands in 2002 8 2.3.3 Westfries Gasthuis (Hospital) at Hoorn in The Netherlands in 2003 9 2.3.4 ZGT Hengelo Hospital at Hengelo (O) in The Netherlands in 2011 9 2.3.5 Chemical Plant 10 2.3.6 Additional Remarks 10 2.4 The Failure of the Blowout Preventer (BOP) at the Gulf Oil Explosion in 2010 10 2.5 The Safeguarding of Formula One Races 13 2.6 Dust Explosion Relief Venting 14 3 Safety Improvements over the Years 17 3.1 Introduction 17 3.2 Transport 17 3.2.1 Road Transport in The Netherlands 17 3.2.2 Unidirectional Road Traffic in Tunnels 18 3.2.3 Rail Transport in The Netherlands 19 3.2.4 Chlorine Transport by Rail 20 3.2.5 Sinking of the RMS Titanic in 1912 20 3.2.6 Oil Tankers with Double Hull 21 3.2.7 Two Comet Accidents in 1954 22 3.2.8 Helium Gas for Zeppelins – Zeppelin Crash in 1937 26 3.3 Industry 26 3.3.1 Cotton Spinning Plants 26 3.3.2 Akzo Nobel Extracts Salt Without Subsidence 27 3.3.3 Two New Cocoa Warehouses at Amsterdam in 2011 28 3.3.4 Flame Retardants 29 3.3.5 Clamp-on Ultrasonic Flow Measurement 30 3.4 Society 32 3.4.1 Inundation of Part of The Netherlands in 1953 32 3.4.2 Replacement of Coal Gas by Natural Gas in The Netherlands 34 3.4.3 CFCs 35 3.4.4 Dioxin in Feed 36 3.4.5 Street Motor Races in The Netherlands 36 3.4.6 An Unexpected Effect: Squatters Wear Moped Safety Helmets 37 4 Safety Aspects Need Attention 39 4.1 Introduction 39 4.2 Transport 40 4.2.1 Bus on Natural Gas Afire at Wassenaar in The Netherlands in 2012 40 4.2.2 Light Trucks with Trailers are Dangerous 42 4.2.3 Car Refrigerants 44 4.2.4 The Eschede Train Accident in Germany in 1998 45 4.2.5 Burning Battery in Boeing 787 Dreamline in 2013 47 4.2.6 Ferry Service on the North Sea Canal in The Netherlands 50 4.3 Society 52 4.3.1 Earthquakes Related to the Production of Natural Gas in the Northern Part of The Netherlands 52 4.3.2 Fire at Chemie-Pack at Moerdijk in The Netherlands in 2011 56 4.3.3 Inflammable Building Insulation Material 59 4.3.4 Rolling Shutters 60 5 Make Accidents and Incidents Virtually Impossible 62 5.1 Introduction 62 5.2 Transport 62 5.2.1 Bus Accident near Barcelona in 2009 62 5.2.2 Bus Accident in Hungary in 2003 63 5.2.3 Two TrainTruck and Trailer Collisions at Gronau in Germany in 2011 and 2013 64 5.2.4 Derailment at Wetteren in Belgium in 2013 66 5.2.5 Derailment at Santiago di Compostela in Spain in 2013 67 5.2.6 Derailment at Port Richmond, Philadelphia, Pennsylvania, USA in 2015 67 5.2.7 Sinking of the Baltic Ace in the North Sea in 2012 68 5.2.8 Aerotoxic Syndrome 69 5.3 Society 71 5.3.1 Death in a Container for Used Clothes at Hannover in Germany in 2012 71 5.3.2 Death in a Restaurant at Zutphen in The Netherlands in 2014 71 5.3.3 Traffic Accident at Raard in The Netherlands in 2013 72 5.3.4 Accident at a Soccer Match at Eindhoven in The Netherlands in 2013 72 5.3.5 A Gust of Wind at Delden in The Netherlands in 2013 73 5.3.6 Boy Falls into Water Basin at Hengelo (O) in The Netherlands in 2013 74 5.3.7 Damaged Cow Teats at Losser in The Netherlands in 2009 75 6 Design with Ample Margins 77 6.1 Introduction 77 6.2 Transport 78 6.2.1 Coach Accident in the Sierre Tunnel in Switzerland in 2012 78 6.2.2 Accident with a Bus at Almelo in The Netherlands in 2003 79 6.2.3 Accident in a Cable Railway at Kaprun in Austria in 2000 79 6.2.4 Flashing Red Lights for Rail Transport 80 6.2.5 Luge Accident at Whistler in Canada in 2010 81 6.2.6 Concorde Accident at Paris in 2000 81 6.2.7 Space Shuttle Challenger Accident in 1986 84 6.2.8 Space Shuttle Columbia Accident in 2003 86 6.2.9 Air France Flight AF 447 Accident in 2009 87 6.2.10 Turkish Airways Flight TK1951 Accident Near Amsterdam in 2009 89 6.3 Society 91 6.3.1 Mine Accident at Lengede in Germany in 1963 91 6.3.2 Collapse of Terminal 2E of Roissy Airport at Paris in 2004 92 6.3.3 Escape of a Gorilla in a Zoological Garden at Rotterdam in The Netherlands in 2007 95 7 The Risks of Enclosed Spaces 98 7.1 Introduction 98 7.2 Transport 99 Lethal accident aboard the Dutch ship Lady Irina in 2013 7.3 Industry 104 Lethal accident during maintenance of a phosphorus furnace at Flushing in The Netherlands in 2009 7.4 Society 111 7.4.1 Fire in a Nightclub at West Warwick, Rhode Island in the United States in 2013 111 7.4.2 Slurry Silo at Makkinga in The Netherlands in 2013 112 8 Examples from the Chemical Industry 121 8.1 Introduction 121 8.2 Runaway Reaction at T2 Laboratories at Jacksonville, Florida in the United States in 2007 122 8.3 Reactions with Epoxides 124 8.4 Explosions at Shell Moerdijk at Moerdijk in The Netherlands in 2014 125 8.5 DSM Melamine Plant Explosion at Geleen in The Netherlands in 2003 131 8.6 Dryer Explosion in a Dow Plant at King’s Lynn, Norfolk in the United Kingdom in 1976 136 9 Gas Explosions 140 9.1 Introduction 140 9.2 Flashing Inflammable Liquids 141 9.3 Mexico City in 1984 143 9.4 Nijmegen in The Netherlands in 1978 147 9.5 Los Alfaques in Spain in 1978 151 9.6 Viareggio in Italy in 2009 153 9.7 A Narrow Escape at Tilburg in The Netherlands in 2015 154 9.8 Diemen in The Netherlands in 2014 160 10 Nuclear Power Stations 167 10.1 Introduction 167 10.1.1 General 167 10.1.2 Physics 168 10.2 Pressurized Water Reactors (PWRs) and Boiling Water Reactors (BWRs) 170 10.2.1 Introduction 170 10.2.2 PWR 172 10.2.3 BWR 174 10.3 Three Mile Island (TMI) 175 10.4 Fukushima Unit 1 180 10.5 High‐Temperature Gas‐Cooled Reactors (HTGRs) 186 10.5.1 Introduction 186 10.5.2 Safety Aspects of HTGRs 189 10.5.3 PBR 190 10.5.4 Prismatic Block Reactor 196 10.5.5 Comparison Between PBR and Prismatic Block Reactor 198 10.6 Comparison Between Light Water Reactors (LWRs, i.e. PWRs and BWRs) and HTGRs 199 Index 203

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Book SynopsisForensic archaeology is mostly defined as the use of archaeological methods and principles within a legal context. However, such a definition only covers one aspect of forensic archaeology and misses the full potential this discipline has to offer.Table of ContentsBiographies of editors ix Biographies of contributors xi Foreword by Clyde Collins Snow xxvii Foreword by Jeremy Sarkin xxxv Foreword by Colin Hope xli Preface by W.J. Mike Groen xliii Acknowledgments xlv Glossary of abbreviations xlvii Introduction liW.J. Mike Groen Nicholas Márquez-Grant and Robert C. Janaway Part 1 Europe 1 Forensic archaeology and anthropology in Austria 3Fabian Kanz and Jan Cemper-Kiesslich 2 DVI Belgium: victim identification and necrosearch 9Birgit Van Denhouwe and Eline M.J. Schotsmans 3 Bosnia and Herzegovina: forensic archaeology in support of national and international organisations undertaking criminal investigations and identifying the missing from 1996 to 2013 19Ian Hanson Adnan Rizviç and Thomas J. Parsons 4 Forensic archaeology in Bulgaria – problems and perspectives 33Ilian Boyanov 5 Croatia (Hrvatska): from WWII and the 1991 war to contemporary forensic cases 39Mario Šlaus and Anja Petaros 6 Forensic archaeology in the Czech Republic 47Petr Velemínský Miluše Dobisíková Eliška Maxová and Jana Velemínská 7 Forensic archaeology in Denmark 55Marie Louise Jørkov and Niels Lynnerup 8 Forensic archaeology in the French context: the role of the Forensic Sciences Institute of the French National Gendarmerie 59Yves Schuliar Patrice Georges Florent Ducrettet Franck Nolot and Jean Richebé 9 The Working Group ‘Forensic Archaeology’ at the German Bundeskriminalamt 67Ralf Neumann Karsten Klenke and Andrea Fischer 10 Forensic archaeology in Greece 77Konstantinos Moraitis and Constantine Eliopoulos 11 Forensic archaeology and anthropology in Hungary: current trends and future perspectives 83Éva Susa Kinga Éry László Kovács Mátyás Szo″ke and Mária Molnos 12 Forensic archaeology in Italy: the difficult birth of a discipline 91Matteo Borrini 13 Forensic archaeology in Lithuania 99Rimantas Jankauskas 14 Forensic archaeology in the Netherlands: uncovering buried and scattered evidence 109Roosje de Leeuwe and W.J. Mike Groen 15 Forensic archaeology in Poland: theory and practice 121Maciej Trzcinìski and Tomasz Borkowski 16 Forensic archaeology in Romania: present and future of a new discipline 129Annamaria Diana 17 Forensic archaeology in the Russian Federation 139Alexey Abramov Elizaveta Veselovskaya Alexey Dolgov Asya V. Engovatova Maria B. Mednikova Sergey Nikitin and Azrat Safarov 18 Forensic archaeology in Serbia: from exhumation to excavation 149Marija Djuric ìand Andrej Starovic ì 19 Forensic archaeology in the Slovak Republic 159Soňa Masnicová Radoslav Beňuš and Zuzana Obertová 20 Inclusion of archaeology in criminal investigations – Slovenia 165Pavel Jamnik 21 The use of archaeology in the criminal and medico-legal context in Spain 173Nicholas Márquez-Grant Miguel Ángel Vázquez Díaz and Raquel Meléndez González 22 Forensic archaeology and anthropology in Switzerland 183Sandra Lösch Christian Jackowski and Christian Zingg 23 Introduction to forensic archaeology in the United Kingdom 189John Hunter and Cecily Cropper 24 Forensic archaeology in the United Kingdom and quality assurance 197Robert C. Janaway 25 Forensic archaeology: the European collaboration 207W.J. Mike Groen Part 2 The Americas 26 Forensic archaeology and anthropology in Brazil 215Marco Aurelio Guimarães Raffaela Arrabaça Francisco Rafael de Abreu e Souza and Martin Paul Evison 27 Canadian forensic archaeology: a Mari Usque ad Mare ad hoc 223Derek Congram 28 A brief account of the past and present circumstances of forensic archaeology in Costa Rica 231Roxana Ferllini 29 Forensic archaeology in Mexico: the intermittent and unfinished application of the forensic archaeological techniques and methods 239Carlos Jácome Hernández and Lilia Escorcia Hernández 30 Forensic scientific practice in Panama 247Ann H. Ross and José Vicente Pachar Lucio 31 Forensic archaeology in the United States 255Luis L. Cabo and Dennis C. Dirkmaat 32 Forensic archaeology and the recovery of human remains in Venezuela 271Livia Margarita Muñoz Andrade Part 3 Africa Asia and Oceania 33 The use of (forensic) archaeology in Australia in the search and recovery of buried evidence: a review 279Soren Blau and Jon Sterenberg 34 Forensic archaeology: an Indian perspective 287Anil Aggrawal 35 Forensic archaeology in Lebanon 293Lynn Maalouf and Rita Clovis Maalouf 36 Forensic sciences in Libya and mass grave investigation 301Amin Attia Alemam 37 Forensic archaeology in Nepal 309Susan Appleyard 38 The current status of forensic archaeology in New Zealand 319Edward Ashby and Beatrice Hudson 39 The archaeological investigation of crime scenes and humanitarian cases that involve graves and human remains in South Africa 327W. Coen Nienaber 40 Anthropology module of Mass ID Manager (MIM) in the Republic of Korea: potential for forensic archaeology 337Nak-Eun Chung Yi-Suk Kim and U-Young Lee 41 Forensic archaeology: an introduction from the United Arab Emirates 349Khudooma Saeed Al Naimi 42 The heroic and the hidden dead: Zimbabwe and exhumations 359Shari Eppel Part 4 (Non-) Governmental Organisations 43 Forensic archaeology: the Argentinian way 369Luis Fondebrider and Vivian Scheinsohn 44 Forensic archaeology and the Australian war dead 379Denise Donlon Anthony Lowe and Brian Manns 45 Forensic archaeology in Chile: the contribution of the Chilean state to our memory truth and justice 389Marisol Intriago Leiva Joyce Stockins Ramírez and Claudia Garrido Varas 46 The role of forensic archaeology in revealing the truth of Colombia’s armed conflict: a critical perspective 399Ana Carolina Guatame García Carolina Puerto Valdivieso and Eileen Buitrago Pérez 47 Forensic archaeology and the independent commission for the location of victims’ remains 407Niamh A. McCullagh and Geoffrey C. Knupfer 48 Forensic archaeology and the International Commission on Missing Persons: setting standards in an integrated process 415Ian Hanson 49 Forensic archaeology in humanitarian contexts; ICRC action and recommendations 427Morris V. Tidball-Binz and Ute Hofmeister 50 The Inforce Foundation 439Roland Wessling 51 Forensic archaeology underwater: JPAC’s inventory investigation and recovery of US casualties of war from submerged sites 453Andrew T. Pietruszka 52 Forensic archaeology in Peru: between science and human rights activism 463José Pablo Baraybar and Franco Mora 53 Physicians for human rights: the role of forensic archaeology in transitional justice contexts 471Stefan Schmitt Amanda Sozer Gillian Fowler and Dallas Mazoori 54 Recovering memories of the Portuguese Colonial War through forensic anthropology 479Eugénia Cunha Maria Teresa Ferreira Sónia Codinha Gonçalo Carnim Carina Marques and Cláudia Umbelino 55 Contemporary exhumations in Spain: recovering the missing from the Spanish Civil War 489Francisco Etxeberria Lourdes Herrasti Fernando Serrulla and Nicholas Márquez-Grant 56 The development of forensic archaeology and anthropology by the Uruguayan Forensic Anthropology Team 499José M. López Mazz and Alicia Lusiardo 57 The Returning Casualty: the excavation of a communist re-education camp cemetery at Lang Da Yen Bai Province Vietnam 507Julie Martin Part 5 Concluding Remarks Concluding remarks 517W.J. Mike Groen Nicholas Márquez-Grant and Robert C. Janaway Index 537

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Book SynopsisThe increasingly arcane world of DNA profiling demands that those needing to understand at least some of it must find a source of reliable and understandable information.Table of ContentsContributors ix Foreword xiii Preface xv Glossary xvii Abbreviations and Acronyms xxiii 1 Introduction to Forensic Genetics 1 Scott Bader 2 DNA:An Overview 7 Eleanor Alison May Graham 3 DNA 27 Simon J. Walsh 4 Introduction to Forensic DNA Profiling – The Electropherogram (epg) 35 Allan Jamieson 5 Biological Stains 49 Peter R. Gunn 6 Sources of DNA 57 Sally-Ann Harbison 7 Identification and Individualization 67 Christophe Champod 8 Transfer 71 Georgina E. Meakin 9 Laboratory Accreditation 77 Allan Jamieson 10 Validation 83 Campbell A. Ruddock 11 Extraction 95 Campbell Ruddock 12 Quantitation 103 Robert I. O’Brien 13 Polymerase Chain Reaction (PCR) 111 Campbell Ruddock 14 Interpretation of Mixtures; Graphical 115 Allan Jamieson 15 DNA Mixture Interpretation 129 Dan E. Krane 16 Degraded Samples 137 Jason R. Gilder 17 Ceiling Principle: DNA 143 Simon J. Walsh 18 Y-Chromosome Short Tandem Repeats 145 Jack Ballantyne and Erin K. Hanson 19 Expert Systems in DNA Interpretation 151 Hinda Haned and Peter Gill 20 Paternity Testing 159 Burkhard Rolf and Peter Wiegand 21 Observer Effects 167 William C. Thompson 22 Databases 171 Simon J. Walsh 23 Missing Persons and Paternity: DNA 179 Bruce S. Weir 24 Familial Searching 189 Klaas Slooten and Ronald Meester 25 Single Nucleotide Polymorphism 199 Claus Børsting, Vania Pereira, Jeppe D. Andersen, and Niels Morling 26 Mini-STRs 217 Michael D. Coble and Rebecca S. Just 27 Phenotype 223 Tony Frudakis 28 Mitochondrial DNA: Profiling 239 Terry Melton 29 Geographical Identification by Viral Genotyping 245 Hiroshi Ikegaya, Pekka J. Saukko, Yoshinao Katsumata, and Takehiko Takatori 30 Microbial Forensics 253 Bruce Budowle and Phillip C. Williamson 31 Wildlife Crime 265 Lucy M.I. Webster 32 DNA Databases – The Significance of Unique Hits and the Database Controversy 271 Ronald Meester 33 DNA Databases and Evidentiary Issues 279 Simon J. Walsh and John S. Buckleton 34 Communicating Probabilistic Forensic Evidence in Court 289 Jonathan J. Koehler 35 Report Writing for Courts 301 Rhonda Marie Wheate 36 Discovery of Expert Findings 307 Rhonda M. Wheate 37 Ethical Rules of Expert Behavior 315 Andre A. Moenssens 38 Verbal Scales: A Legal Perspective 321 Tony Ward 39 Direct Examination of Experts 327 Andre Moenssens 40 Cross-Examination of Experts 331 Andre Moenssens 41 DNA in the UK Courts 335 Rhonda Marie Wheate 42 Legal Issues with Forensic DNA in the USA 347 Christopher A. Flood 43 Controversies in DNA 361 Allan Jamieson 44 Future Technologies and Challenges 373 Allan Jamieson Index 385

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Book SynopsisDiscusses aspects of the state of diverse subjects in chemical physics and related fields, with chapters written by top researchers in the field. This title provides the space needed for readers to grasp the topic, including fundamentals, discoveries, applications, and emerging avenues of research.Table of ContentsCONTRIBUTORS TO VOLUME 155 v PREFACE TO THE SERIES vii MODELING VIRAL CAPSID ASSEMBLY 1 By Michael F. Hagan CHARGES AT AQUEOUS INTERFACES: DEVELOPMENT OF COMPUTATIONAL APPROACHES IN DIRECT CONTACT WITH EXPERIMENT 69 By Robert Vácha, Frank Uhlig, and Pavel Jungwirth SOLUTE PRECIPITATE NUCLEATION: A REVIEW OF THEORY AND SIMULATION ADVANCES 97 By Vishal Agarwal and Baron Peters WATER IN THE LIQUID STATE: A COMPUTATIONAL VIEWPOINT 161 By Toshiko Ichiye CONSTRUCTION OF ENERGY FUNCTIONS FOR LATTICE HETEROPOLYMER MODELS: EFFICIENT ENCODINGS FOR CONSTRAINT SATISFACTION PROGRAMMING AND QUANTUM ANNEALING 201 By Ryan Babbush, Alejandro Perdomo-Ortiz, Bryan O’Gorman, William Macready, and Alan Aspuru-Guzik AUTHOR INDEX 245 SUBJECT INDEX 271

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Book SynopsisInternational Tables for Crystallography is the definitive resource and reference work for crystallography and structural science.Table of ContentsPreface (A. Authier). PART 1 TENSORIAL ASPECTS OF PHYSICAL PROPERTIES. 1.1 Introduction to the Properties of Tensors (A. Authier). 1.2 Representations of Crystallographic Groups (T. Janssen). 1.3 Elastic Properties (A. Authier and A. Zarembowitch). 1.4 Thermal Expansion (H. Küppers). 1.5 Magnetic Properties (A.S. Borovik-Romanov and H. Grimmer). 1.6 Classical Linear Crystal Optics (A.M. Glazer and K.G. Cox). 1.7 Nonlinear Optical Properties (B.Boulanger and J. Zyss). 1.8 Transport Properties (G.D. Mahan). 1.9 Atomic Displacement Parameters (W.F. Kuhs). 1.10 Tensors in Quasiperiodic Structures (T. Janssen). PART 2 SYMMETRY ASPECTS OF EXCITATIONS. 2.1 Phonons (G. Eckold). 2.2 Electrons (K. Schwarz). 2.3 Raman Scattering (I. Gregora). 2.4 Brillouin Scattering (R. Vacher and E. Courtens). PART 3 SYMMETRY ASPECTS OF STRUCTURAL PHASE TRANSITIONS, TWINNING AND DOMAIN STRUCTURES. 3.1 Structural Phase Transitions (J.-C. Tolédano, V. Janovec, V. Kopský, J.F. Scott and P. Bocek). 3.2 Twinning and Domain Structures (V. Janovec, Th. Hahn and H. Klapper). 3.3 Twinning of Crystals (Th. Hahn and H. Klapper). 3.4 Domain Structures (V. Janovec and J. Prívratská). List of Terms and Symbols Used in this Volume. Author Index. Subject Index.

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Book SynopsisUp-to-date and thorough coverage of the causes, repercussions, and prevention of dust explosions and fires by one of the most well-respected environmental scientists and worker safety litigation specialists in the world This handy volume is a ready go to reference for the chemical engineer, plant manager, process engineer, or chemist working in industrial settings where dust explosions could be a concern, such as the process industries, coal industry, metal industry, and others. Though dust explosions have been around since the Earth first formed, and they have been studied and written about since the 1500s, they are still an ongoing concern and occur almost daily somewhere in the world, from bakeries to fertilizer plants. Dust explosions can have devastating consequences, and, recently, there have been new industrial standards and guidelines that reflect safer, more reasonable methods for dealing with materials to prevent dust explosions and resultant fires. ThTable of ContentsAbout the Author xiPreface xiii1 Combustible Dusts 11.1 Introduction 11.2 Metrics 31.3 Size and Shape 61.4 Size Distribution 91.5 Why Some Dusts are Combustible 141.6 Common Causes of Dust Explosions and Risk Mitigation 161.7 Closing Remarks and Definitions 212 The Basics of Dust Explosions 292.1 Conditions for Dust Fires and Explosions 292.2 Primary and Secondary Dust Explosions 392.3 Explosions within Process Equipment 402.4 Other Examples of Catastrophic Incidents 522.5 Ignition Sensitivity 54Recommended References 613 Factors Influencing Dust Explosibility 653.1 Introduction 653.2 Particle Size and Dust Concentration 663.3 Particle Volatility 663.4 Heats of Combustion 683.5 Explosive Concentrations and Ignition Energy 703.6 Classification of Dusts 733.7 Oxidant Concentration 753.8 Turbulence 763.9 Maximum Rate of Pressure Rise 773.10 Presence of Volatile and Flammable Gases 783.11 Limiting Oxygen Concentration 823.12 Important Definitions and Concepts 84Recommended References 914 Explosion Prevention in Grain Dust Elevators 934.1 Introduction 934.2 Causes 954.3 Properties of Grain Dusts 984.4 Case Studies 1024.5 Best Industry Practices 1074.6 Osha Grain Handling Standard Audit Questionnaire 1205 Coal Dust Explosibility and Coal Mining Operations 1315.1 Introduction 1315.2 Coal as a Fuel 1325.3 Heat and Energy 1345.4 Coal Dust Suspension, Confinement, Resuspension and Explosions 1355.5 Processing Equipment Explosion Hazards 1375.6 Coal Mining Operations and Safety 147Recommended References 2036 Preventing Fires and Explosions Involving Metals 2076.1 Introduction 2076.2 Combustibility Properties of Metals 2086.3 Explosion Temperatures 2156.4 Dry Powder (Class D Fires) 2166.5 Case Studies 2266.6 Good Industry Practices for Prevention and Risk Mitigation 2466.7 Risk Screening Guidelines and Resources 265Recommended References 2727 Phlegmatization, Diluent Dusts, and the Use of Inert Gases 2757.1 Introduction 2757.2 Phlegmatization 2767.3 Addition of Diluents 2797.4 Application of Inert Gases 2797.5 Case Study 2898 Augmenting Risk Mitigation with Leak Detection and Repair 3058.1 Introduction 3058.2 Why Ldar Programs are Needed 3068.3 Sources of Fugitive Air Discharges 3078.4 Good Industry Practices 308Appendix A: General Guidelines on Safe Work Practice 319Glossary of Terms 349Index 357

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Book SynopsisThe book presents emerging economic and environmentally friendly lignocellulosic polymer composites materials that are free from side effects studied in the traditional synthetic materials. This book brings together panels of highly-accomplished leading experts in the field of lignocellulosic polymers & composites from academia, government, as well as research institutions across the globe and encompasses basic studies including preparation, characterization, properties and theory of polymers along with applications addressing new emerging topics of novel issues. Provide basic information and clear understanding of the present state and the growing utility of lignocellulosic materials from different natural resources Includes contributions from world-renowned experts on lignocellulosic polymer composites and discusses the combination of different kinds of lignocellulosic materials from natural resources Discusses the fundamental properties and applicatTable of ContentsPreface xvii Part I: LIGNOCELLULOSIC NATURAL POLYMERS BASED COMPOSITES 1 Lignocellulosic Polymer Composites: A Brief Overview 3 Manju Kumari Thakur, Aswinder Kumar Rana and Vijay Kumar Thakur 1.1 Introduction 3 1.2 Lignocellulosic Polymers: Source, Classification and Processing 4 1.3 Lignocellulosic Natural Fibers: Structure, Chemical Composition and Properties 8 1.4 Lignocellulosic Polymer Composites: Classification and Applications 10 1.5 Conclusions 13 2 Interfacial Adhesion in Natural Fiber-Reinforced Polymer Composites 17 E. Petinakis, L. Yu, G. Simon, X. Dai, Z. Chen and K. Dean 2.1 Introduction 17 2.2 PLA-Based Wood-Flour Composites 18 2.3 Optimizing Interfacial Adhesion in Wood-Polymer Composites 20 2.4 Evaluation of Interfacial Properties 30 2.5 Conclusions 34 3 Research on Cellulose-Based Polymer Composites in Southeast Asia 41 Riza Wirawan and S.M. Sapuan 3.1 Introduction 42 3.2 Sugar Palm (Arenga pinnata) 44 3.3 Oil Palm (Elaeis Guineensis) 46 3.4 Durian (Durio Zibethinus) 49 3.5 Water Hyacinth (Eichhornia Crassipes) 51 3.6 Summary 57 4 Hybrid Vegetable/Glass Fiber Composites 63 Sandro C. Amico, Jose R. M. d’Almeida, Laura H. de Carvalhoand Maria O. H. Cioffi 4.1 Introduction 63 4.2 Vegetable Fiber/Glass Fiber Thermoplastic Composites 67 4.3 Intra-Laminate Vegetable Fiber/glass Fiber Thermoset Composites 69 4.4 Inter-Laminate Vegetable Fiber/glass Fiber Thermoset Composites 71 4.5 Concluding Remarks 75 Acknowledgement 76 References 76 5 Flax-Based Reinforcement Requirements for Obtaining Structural and Complex Shape Lignocellulosic Polymer Composite Parts 83 Pierre Ouagne and Damien Soulat 5.1 Introduction 84 5.2 Experimental Procedures 86 5.3 Results and Discussion 90 5.4 Discussions 97 5.5 Conclusions 98 6 Typical Brazilian Lignocellulosic Natural Fibers as Reinforcement of Thermosetting and Thermoplastics Matrices 103 Patrícia C. Miléo, Rosineide M. Leão, Sandra M. Luz, George J. M. Rocha and Adilson R. Gonçalves 6.1 Introduction 104 6.2 Experimental 105 6.3 Results and Discussion 110 6.4 Conclusions 122 Acknowledgements 123 7 Cellulose-Based Starch Composites: Structure and Properties 125 Carmen-Alice Teacã, Ruxanda Bodîrlãu and Iuliana Spiridon 7.1 Introduction 125 7.2 Starch and Cellulose Biobased Polymers for Composite Formulations 126 7.3 Chemical Modification of Starch 127 7.4 Cellulose-Based Starch Composites 129 7.5 Conclusions/Perspectives 139 8 Spectroscopy Analysis and Applications of Rice Husk and Gluten Husk Using Computational Chemistry 147 Norma-Aurea Rangel-Vazquez, Virginia Hernandez-Montoya and Adrian Bonilla-Petriciolet 8.1 Introduction 148 8.2 Methodology 160 8.3 Results and Discussions 161 8.4 Conclusions 171 9 Oil Palm Fiber Polymer Composites: Processing, Characterization and Properties 175 S. Shinoj and R. Visvanathan 9.1 Introduction 176 9.2 Oil Palm Fiber 177 9.3 Oil Palm Fiber Composites 184 9.4 Conclusions 208 10 Lignocellulosic Polymer Composites: Processing, Characterization and Properties 213 Bryan L. S. Sipião, Lais Souza Reis, Rayane de Lima Moura Paiva, Maria Rosa Capri and Daniella R. Mulinari 10.1 Introduction 213 10.2 Palm Fibers 214 10.3 Pineapple Fibers 220 Acknowledgements 227 Part II: CHEMICAL MODIFICATION OF CELLULOSIC MATERIALS FOR ADVANCED COMPOSITES 11 Agro-Residual Fibers as Potential Reinforcement Elements for Biocomposites 233 Nazire Deniz Yilmaz 11.1 Introduction 233 11.2 Fiber Sources 235 11.3 Fiber Extraction methods 239 11.4 Classification of Plant Fibers 246 11.5 Properties of Plant Fibers 247 11.6. Properties of Agro-Based Fibers 249 11.7 Modification of Agro-Based Fibers 258 11.8 Conclusion 266 12 Surface Modification Strategies for Cellulosic Fibers 271 Inderdeep Singh, Pramendra Kumar Bajpai 12.1 Introduction 271 12.2 Special Treatments during Primary Processing 273 12.3 Other Chemical Treatments 277 12.4 Conclusions 278 13 Effect of Chemical Functionalization on Functional Properties of Cellulosic Fiber-Reinforced Polymer Composites 281 Ashvinder Kumar Rana, Amar Singh Singha, Manju Kumari Thakur and Vijay Kumar Thakur 13.1 Introduction 282 13.2 Chemical Functionalization of Cellulosic Fibers 283 13.3 Results and Discussion 284 13.4 Conclusion 297 14 Chemical Modification and Properties of Cellulose-Based Polymer Composites 301 Md. Saiful Islam, Mahbub Hasan and Mansor Hj. Ahmad @ Ayob 14.1 Introduction 302 14.2 Alkali Treatment 303 14.3 Benzene Diazonium Salt Treatment 306 14.4 o-hydroxybenzene Diazonium Salt Treatment 310 14.5 Succinic Anhydride Treatment 313 14.6 Acrylonitrile Treatment 317 14.7 Maleic Anhydride Treatment 318 14.8 Nanoclay Treatment 318 14.9 Some other Chemical Treatment with Natural Fibers 320 14.10 Conclusions 321 Part III: PHYSICO-CHEMICAL AND MECHANICAL BEHAVIOUR OF CELLULOSE/ POLYMER COMPOSITES 325 15 Weathering of Lignocellulosic Polymer Composites 327 Asim Shahzad and D. H. Isaac 15.1 Introduction 328 15.2 UV Radiation 330 15.3 Moisture 335 15.4 Testing of Weathering Properties 342 15.5 Studies on Weathering of LPCs 345 15.6 Conclusions 362 16 Effect of Layering Pattern on the Physical, Mechanical and Acoustic Properties of Luffa/Coir Fiber-Reinforced Epoxy Novolac Hybrid Composites 369 Sudhir Kumar Saw, Gautam Sarkhel and Arup Choudhury 16.1 Introduction 369 16.2 Experimental 373 16.3. Characterization of ENR-Based Luffa/Coir Hybrid Composites 374 16.4 Results and Discussion 376 16.5 Conclusions 383 Acknowledgements 383 17 Fracture Mechanism of Wood-Plastic Composites (WPCS): Observation and Analysis 385 Fatemeh Alavi, Amir Hossein Behravesh and Majid Mirzaei 17.1 Introduction 385 17.2 Fracture Mechanism 396 17.3 Toughness Characterization 398 17.4 Fracture Observation 400 17.5 Fracture Analysis 402 17.6 Conclusion 409 18 Mechanical Behavior of Biocomposites under Different Operating Environments 417 Inderdeep Singh, Kishore Debnath and Akshay Dvivedi 18.1 Introduction 417 18.2 Classification and Structure of Natural Fibers 419 18.3 Moisture Absorption Behavior of Biocomposites 421 18.4 Mechanical Characterization of Biocomposites in a Humid Environment 423 18.5 Oil Absorption Behavior and Its Effects on Mechanical Properties of Biocomposites 424 18.6 UV-Irradiation and Its Effects on Mechanical Properties of Biocomposites 425 18.7 Mechanical Behavior of Biocomposites Subjected to Thermal Loading 426 18.8 Biodegradation Behavior and Mechanical Characterization of Soil Buried Biocomposites 428 18.9 Conclusions 429 Part IV: APPLICATIONS OF CELLULOSE/ POLYMER COMPOSITES 433 19 Cellulose Composites for Construction Applications 435 Catalina Gómez Hoyos and Analía Vazquez 19.1 Polymers Reinforced with Natural Fibers for Construction Applications 435 19.2 Portland Cement Matrix Reinforced with Natural Fibers for Construction Applications 440 20 Jute: An Interesting Lignocellulosic Fiber for New Generation Applications 453 Murshid Iman and Tarun K. Maji 20.1 Introduction 453 20.2 Reinforcing Biofibers 455 20.3 Biodegradable Polymers 465 20.4 Jute-Reinforced Biocomposites 466 20.5 Applications 468 20.6 Concluding Remarks 468 Acknowledgement 469 21 Cellulose-Based Polymers for Packaging Applications 477 Behjat Tajeddin 21.1 Introduction 477 21.2 Cellulose as a Polymeric Biomaterial 481 21.3 Cellulose as Coatings and Films Material 490 21.4 Nanocellulose or Cellulose Nanocomposites 492 21.5 Quality Control Tests 493 21.6 Conclusions 495 22 Applications of Kenaf-Lignocellulosic Fiber in Polymer Blends 499 Norshahida Sarifuddin and Hanafi Ismail 22.1 Introduction 499 22.2 Natural Fibers 500 22.3 Kenaf: Malaysian Cultivation 505 22.4 Kenaf Fibers and Composites 508 22.5 Kenaf Low-Density Polyethylene (LDPE)/Thermoplastic Sago Starch (TPSS) Blends 509 22.6 The Effects of Kenaf Fiber Treatment on the Properties of LDPE/TPSS Blends 512 22.7 Outlook and Future Trends 517 Acknowledgement 517 23 Application of Natural Fiber as Reinforcement in Recycled Polypropylene Biocomposites 523 Sanjay K Nayak and Gajendra Dixit 23.1 Introduction 523 23.2 Recycled Polypropylene (RPP) – A matrix for Natural Fiber Composites 533 23.3 Natural Fiber-Based Composites – An Overview 534 23.4 Conclusion 545 Index 551

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Book SynopsisIntroductory Transport Phenomena by R. Byron Bird, Warren E. Stewart, Edwin N. Lightfoot, and Daniel Klingenberg is a new introductory textbook based on the classic Bird, Stewart, Lightfoot text, Transport Phenomena. The authors goal in writing this book reflects topics covered in an undergraduate course.Trade Review"Introductory Transport Phenomena is one of the most complete books on the subject, including sections on the topics of momentum, mass and energy transport. It’s unusual to find a book that so deeply covers all three subjects as this one."—May 2015 TCE Book Review, José Carlos Magalhães Pires, postdoctoral researcher, University of PortoTable of Contents0. The Subject of Transport Phenomena 1. Viscosity and the Mechanisms of Momentum Transport 2. Shell Momentum Balances and Velocity Distributions in Laminar Flow 3. The Equations of Change for Isothermal Systems 4. Velocity Distributions in Turbulent Flow 5. Dimensional Analysis for Isothermal Systems 6. Interphase Transport in Isothermal Systems 7. Macroscopic Balances for Isothermal Flow Systems 8. Non-Newtonian Liquids 9. Thermal Conductivity and the Mechanisms of Energy Transport 10. Shell Energy Balances and Temperature Distributions in Solids and Laminar Flow 11. The Equations of Change for Nonisothermal Systems 12. Temperature Distributions in Turbulent Flow 13. Dimensional Analysis in Nonisothermal Systems 14. Interphase Transport in Nonisothermal Systems 15. Macroscopic Balances for Nonisothermal Systems 16. Energy Transport by Radiation 17. Diffusivity and the Mechanisms of Mass Transport 18. Concentration Distributions in Solids and in Laminar Flow 19. The Equations of Change for Binary Mixtures 20. Concentration Distributions in Turbulent Flow 21. Dimensional Analysis for Flowing Mixtures 22. Interphase Transport in Nonisothermal Mixtures 23. Macroscopic Balances for Multicomponent Systems 24. Other Mechanisms for Mass Transport

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Book SynopsisThe Compendium of Organic Synthetic Methods serves as a handy desktop reference for organic chemists to browse new reactions and transformations of interest, facilitating the search for functional group transformations in the original literature of organic chemistry. Volume 13 contains both functional group transformations and carbon-carbon bond forming reactions from the literature in the years 2005-8. It presents examples of published reactions for the preparation of monofunctional compounds.The Compendium of Organic Synthetic Methods series facilitates the search for quality, selected functional group transformations, organized by reacting functional group of starting material and functional group formed, with full references to each reactionPresents examples of published reactions for the preparation of monofunctional compounds from the literature of 2005-8Provides a handy reference and a valuable tool to the working organic chemist, allowing a quiTable of ContentsPreface vii Introduction ix Index, Monofunctional Compounds xvii Index, Difunctional Compounds xix Abbreviations xxi About the Author xxv 1 Preparation of Alkynes 1 2 Preparation of Acid Derivatives 13 3 Preparation of Acohols 21 4 Preparation of Aldehydes 75 5 Preparation of Alkyls, Methylenes, and Arkyls 89 6 Preparation of Amides 225 7 Preparation of Amines 259 8 Preparation of Esters 303 9 Preparation of Ethers, Epoxides, and Thioethers 325 10 Preparation of Halides and Sulfonates 351 11 Preparation of Hydrides 365 12 Preparation of Ketones 371 13 Preparation of Nitriles 399 14 Preparation of Alkenes 409 15 Preparation of Oxides 433 16 Preparation of Difunctional Compounds 445 Author Index 629

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Book SynopsisThis series provides inorganic chemists and materials scientists with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 58 continues to report recent advances with a significant, up-to-date selection of contributions by internationally-recognized researchers.Table of ContentsChapter 1 Tris(dithiolene) Chemistry: A Golden Jubilee 1Stephen Sproules Chapter 2 How to Find an HNO Needle in a (Bio)-Chemical Haystack 145Fabio Doctorovich, Damian E. Bikiel, Juan Pellegrino, Sebastián A. Suárez, and Marcelo A. Martí Chapter 3 Photoactive Metal Nitrosyl and Carbonyl Complexes Derived from Designed Auxiliary Ligands: An Emerging Class of Photochemotherapeutics 185Brandon J. Heilman, Margarita A. Gonzalez, and Pradip K. Mascharak Chapter 4 Metal–Metal Bond-Containing Complexes as Catalysts for C-H Functionalization 225Katherine P. Kornecki, John F. Berry, David C. Powers, and Tobias Ritter Chapter 5 Activation of Small Molecules by Molecular Uranium Complexes 303Henry S. La Pierre and Karsten Meyer Chapter 6 Reactive Transition Metal Nitride Complexes 417Jeremy M. Smith Subject Index 471 Cumulative Index 495

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Book SynopsisThis book combines the synergies between performance improvement systems to help ensure safe and reliable operations, streamline procedures and cross-system auditing, and supporting regulatory and corporate compliance requirements.Table of ContentsList of Figures xi List of Tables xv Acronyms and Abbreviations xvii Glossary xix Acknowledgments xxv Preface xxvii 1 INTRODUCTION 1 1.1 The Need for Integration 1 1.2 The Purpose of this Guideline 4 1.3 The Scope of this Guideline 4 1.4 The Approach used in this Guideline 4 1.5 How Established Models can be used in Integrated Systems 8 1.6 Exclusions to the Scope 9 1.7 Key Audience for this Guideline 9 1.8 Some Recent Advances in Process Safety Metrics 10 2 SECURE LEADERSHIP SUPPORT ACROSS GROUPS 11 2.1 The Need for Securing Support 11 2.2 Securing Support to Optimize Resource Allocation 14 2.3 Developing a Preliminary Plan 16 2.4 The Importance of a Safety Culture 23 2.5 Identifying Stakeholders 24 2.6 Sharing Resources across Groups 27 2.7 The Case for a SHEQ&S program 27 2.8 Surveying for Competency Gaps 28 3 EVALUATE HAZARDS AND RISKS ACROSS GROUPS 31 3.1 The Need for Evaluating Hazards and Risks 31 3.2 Identifying and Prioritizing Key Processes and Risks 32 3.3 Selecting Potential Metrics 33 3.4 Focusing on Process Safety Performance 35 3.5 Re-evaluating Metrics for Continuous Improvement 35 3.6 Examples of Performance Effects across SHEQ&S Groups 38 4 IDENTIFY COMMON METRICS ACROSS GROUPS 41 4.1 The Need for Identifying Common Metrics 41 4.2 Define the System Integration Process 43 4.3 Identify the Program Requirements 43 4.4 Develop the Program 43 4.5 Identify Overlapping Metrics 46 4.6 Prioritize the Program Installation 66 4.7 Document the Program Baseline 72 4.8 Continuous Improvements 73 4.9 Some Management System Assessment Tools 73 4.10 Other Metrics Worth Considering 82 5 IMPLEMENT THE SHEQ&S PROGRAM 83 5.1 The Need for Proper Implementation 86 5.2 How to Apply the Plan, Do, Check, Act (PDCA) Approach 86 5.3 Piloting the SHEQ&S program 95 5.4 Communication 103 6 MONITOR THE SHEQ&S PROGRAM PERFORMANCE 105 6.1 The Need for Reviewing and Assessing Program Performance 106 6.2 How to Reinforce the Integrated Framework 108 6.3 How to Use Management Reviews to Respond to Gaps 108 6.4 How to Engage Leadership 109 6.5 The Roadmap and Process Improvement Plan 110 6.6 Auditing and Verifying the Program 110 6.7 Tracking Corrective Actions 111 6.8 Statistical Methods and Tools 112 6.9 Capturing Early Success 114 6.10 Improving Performance in All SHEQ&S Management Systems 115 6.11 How and When to Communicate the Information 115 6.12 Obtaining Stakeholder Feedback 118 6.13 Metric Communication Examples 119 7 IMPLEMENT CHANGES TO THE SHEQ&S PROGRAM 121 7.1 The Need for Continuous Improvement 122 7.2 Ensuring Management Responsibility 122 7.3 Addressing Non-Conformities 122 7.4 Using Statistical Methods 126 8 EXAMPLES FROM INDUSTRY 127 8.1 Case Studies 129 8.2 Examples of the SHEQ&S program 129 APPENDIX A: REFERENCE LISTS FOR GLOBAL PROCESS SAFETY LEGISLATION AND SHEQ&S ORGANIZATIONS 131 APPENDIX B: RECENT ADVANCES IN PROCESS SAFETY METRICS 139 APPENDIX C: POTENTIAL ANSWERS DESCRIBING THE NEED FOR SECURING SUPPORT 145 APPENDIX D: DETAILED CASE STUDY FOR DESIGNING AND IMPLEMENTING A SHEQ&S PROGRAM 147 APPENDIX E: EQUIPMENT INTEGRITY IN THE EQUIPMENT LIFE CYCLE 158 APPENDIX F: THE SHEQ&S MANAGEMENT SYSTEM MAPPING SURVEY 160 APPENDIX G: THE PROCESS SAFETY PERSONNEL COMPETENCY SURVEY 167 REFERENCES 179 INDEX 185

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Book SynopsisThis is the first scientic book devoted to the Pauli exclusion principle, which is a fundamental principle of quantum mechanics and is permanently applied in chemistry, physics, and molecular biology.Table of ContentsPreface xi 1 Historical Survey 1 1.1 Discovery of the Pauli Exclusion Principle and Early Developments 1 1.2 Further Developments and Still Existing Problems 11 References 21 2 Construction of Functions with a Definite Permutation Symmetry 25 2.1 Identical Particles in Quantum Mechanics and Indistinguishability Principle 25 2.2 Construction of Permutation-Symmetric Functions Using the Young Operators 29 2.3 The Total Wave Functions as a Product of Spatial and Spin Wave Functions 36 2.3.1 Two-Particle System 36 2.3.2 General Case of N-Particle System 41 References 49 3 Can the Pauli Exclusion Principle Be Proved? 50 3.1 Critical Analysis of the Existing Proofs of the Pauli Exclusion Principle 50 3.2 Some Contradictions with the Concept of Particle Identity and their Independence in the Case of the Multidimensional Permutation Representations 56 References 62 4 Classification of the Pauli-Allowed States in Atoms and Molecules 64 4.1 Electrons in a Central Field 64 4.1.1 Equivalent Electrons: L–S Coupling 64 4.1.2 Additional Quantum Numbers: The Seniority Number 71 4.1.3 Equivalent Electrons: j–j Coupling 72 4.2 The Connection between Molecular Terms and Nuclear Spin 74 4.2.1 Classification of Molecular Terms and the Total Nuclear Spin 74 4.2.2 The Determination of the Nuclear Statistical Weights of Spatial States 79 4.3 Determination of Electronic Molecular Multiplets 82 4.3.1 Valence Bond Method 82 4.3.2 Degenerate Orbitals and One Valence Electron on Each Atom 87 4.3.3 Several Electrons Specified on One of the Atoms 91 4.3.4 Diatomic Molecule with Identical Atoms 93 4.3.5 General Case I 98 4.3.6 General Case II 100 References 104 5 Parastatistics, Fractional Statistics, and Statistics of Quasiparticles of Different Kind 106 5.1 Short Account of Parastatistics 106 5.2 Statistics of Quasiparticles in a Periodical Lattice 109 5.2.1 Holes as Collective States 109 5.2.2 Statistics and Some Properties of Holon Gas 111 5.2.3 Statistics of Hole Pairs 117 5.3 Statistics of Cooper’s Pairs 121 5.4 Fractional Statistics 124 5.4.1 Eigenvalues of Angular Momentum in the Three- and Two-Dimensional Space 124 5.4.2 Anyons and Fractional Statistics 128 References 133 Appendix A: Necessary Basic Concepts and Theorems of Group Theory 135 A.1 Properties of Group Operations 135 A.1.1 Group Postulates 135 A.1.2 Examples of Groups 137 A.1.3 Isomorphism and Homomorphism 138 A.1.4 Subgroups and Cosets 139 A.1.5 Conjugate Elements. Classes 140 A.2 Representation of Groups 141 A.2.1 Definition 141 A.2.2 Vector Spaces 142 A.2.3 Reducibility of Representations 145 A.2.4 Properties of Irreducible Representations 147 A.2.5 Characters 148 A.2.6 The Decomposition of a Reducible Representation 149 A.2.7 The Direct Product of Representations 151 A.2.8 Clebsch–Gordan Coefficients 154 A.2.9 The Regular Representation 156 A.2.10 The Construction of Basis Functions for Irreducible Representation 157 References 160 Appendix B: The Permutation Group 161 B.1 General Information 161 B.1.1 Operations with Permutation 161 B.1.2 Classes 164 B.1.3 Young Diagrams and Irreducible Representations 165 B.2 The Standard Young–Yamanouchi Orthogonal Representation 167 B.2.1 Young Tableaux 167 B.2.2 Explicit Determination of the Matrices of the Standard Representation 170 B.2.3 The Conjugate Representation 173 B.2.4 The Construction of an Antisymmetric Function from the Basis Functions for Two Conjugate Representations 175 B.2.5 Young Operators 176 B.2.6 The Construction of Basis Functions for the Standard Representation from a Product of N Orthogonal Functions 178 References 181 Appendix C: The Interconnection between Linear Groups and Permutation Groups 182 C.1 Continuous Groups 182 C.1.1 Definition 182 C.1.2 Examples of Linear Groups 185 C.1.3 Infinitesimal Operators 187 C.2 The Three-Dimensional Rotation Group 189 C.2.1 Rotation Operators and Angular Momentum Operators 189 C.2.2 Irreducible Representations 191 C.2.3 Reduction of the Direct Product of Two Irreducible Representations 194 C.2.4 Reduction of the Direct Product of k Irreducible Representations. 3n − j Symbols 197 C.3 Tensor Representations 201 C.3.1 Construction of a Tensor Representation 201 C.3.2 Reduction of a Tensor Representation into Reducible Components 202 C.3.3 Littlewood’s Theorem 207 C.3.4 The Reduction of U2j + 1 R3 209 C.4 Tables of the Reduction of the Representations U λ 2j+1 to the Group R3 214 References 216 Appendix D: Irreducible Tensor Operators 217 D.1 Definition 217 D.2 The Wigner–Eckart Theorem 220 References 222 Appendix E: Second Quantization 223 References 227 Index 228

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Book Synopsis

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 10 - Developments in Strategic Materials and Computational Design IV A collection of 25 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in the Geopolymers and Chemically Bonded Ceramics (Focused Session 1); Thermal Management Materials andTechnologies (Focused Sessoin 2); and Materials for Extreme Environments: Ultrahigh Temperature Ceramics and Nano-laminated Ternary Carbides and Nitrides (MAX Phases) (Symposium 12).Table of ContentsPreface ix Introduction xi GEOPOLYMERS AND CHEMICALLY BONDED CERAMICS Importance of Metakaolin Impurities for Geopolymer Based Synthesis 3 A. Autef, E. Joussein, G. Gasgnier, and S. Rossignol Mechanical Strength Development of Geopolymer Binder and the Effect of Quartz Content 13 C. H. Riischer, A. Schulz, M. H. Gougazeh, and A. Ritzmann The Role of Si02 and Al203 on the Properties of Geopolymers with and without Calcium 25 P. De Silva, S. Hanjitsuwan, and P. Chindaprasirt Synthesis of Thermostable Geopolymer-Type Material from Waste Glass 37 Qin Li, Zengqing Sun, Dejing Tao, Hao Cui, and Jianping Zhai The Effect of Curing Conditions on Compression Strength and Porosity of Metakaolin-Based Geopolymers 49 Bing Cai, Torbjorn Mellgren, Susanne Bredenberg, and Hakan Engqvist Chemically Bonded Phosphate Ceramics Subject to Temperatures Up to 1000° C 57 H. A. Colorado, C. Hiel, and J. M. Yang Mechanical Properties of Geopolymer Composite Reinforced by Organic or Inorganic Additives 67 E. Prud'homme, P. Michaud, S. Rossignol, and E. Joussein Evaluation of Geopolymer Concretes at Elevated Temperature 79 Kunal Kupwade-Patil, Md. Sufian Badar, Milap Dhakal, and Erez N. Allouche Basic Research on Geopolymer Gels for Production of Green Binders and Hydrogen Storage 97 C. H. Ruscher, L. Schomborg, A. Schulz, and J. C. Buhl Mechanical Characteristics of Cotton Fibre Reinforced Geopolymer Composites 115 T. Alomayri and I.M. Low Green Composite: Sodium-Based Geopolymer Reinforced with Chemically Extracted Com Husk Fibers 123 Sean S. Musil, P. F. Keane, and W. M. Kriven Optimization and Characterization of Geopolymer Mortars using Response Surface Methodology 135 Milap Dhakal, Kunal Kupwade-Patil, Erez N. Allouche, Charles Conner, la Baume Johnson, and Kyungmin Ham Evaluation of Graphitic Foam in Thermal Energy Storage Applications 151 Peter G. Stansberry and Edwin Pancost THERMAL MANAGEMENT MATERIALS AND TECHNOLOGIES Q-State Monte Carlo Simulations of Anisotropic Grain Growth in Single Phase Materials 159 J. B. Allen, C. F. Comwell, B. D. Devine, and C. R. Welch VIRTUAL MATERIALS (COMPUTATIONAL) DESIGN AND CERAMIC GENOME Numerical Calculations of Dynamic Behavior of a Rotating Ceramic Composite with a Self-Healing Fluid 173 Louiza Benazzouk, Eric Arquis, Nathalie Bertrand, Cedric Descamps, and Marc Valat Explicit Modeling of Crack Initiation and Propagation in the Microstructure of a Ceramic Material Generated with Voronoi Tessellation 185 S. Falco, N. A. Yahya, R. I. Todd, and N. Petrinic Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics 197 Brian Good Effective Thermoelastic Properties of C/C Composites Calculated using 3D Unit Cell Presentation of the Microstructure 213 Galyna Stasiuk, Romana Piat, Vinit V. Deshpande, and Puneet Mahajan Inelastic Design of MMCS with Lamellar Microstructure 221 Yuriy Sinchuk and Romana Piat Multi-Scale Modeling of Textile Reinforced Ceramic Composites 233 J. Vorel, S. Urbanova, E. Grippon, I. Jandejsek, M. Marsalkova, M. Sejnoha Numerical Estimation of the Infiltrability of Woven CMC Preforms 247 G. L. Vignoles, W. Ros, and C. Germain Multiscale Extraction of Morphological Features in Woven CMCs 253 C. Chapoullie, C. Germain, J-P. Da Costa, G. L. Vignoles, and M. Cataldi MATERIALS FOR EXTREME ENVIRONMENTS: ULTRAHIGH TEMPERATURE CERAMICS AND NANOLAMINATED TERNARY CARBIDES AND NITRIDES Influence of Precursors Stoichiometry on SHS Synthesis of Ti2AIC Powders 265 L. Chlubny, J. Lis, and M.M. Bucko XRD and TG-DSC Analysis of the Silicon Carbide-Palladium Reaction 273 M. Gentile, P.Xiao, and T. Abram Modelling Damage and Failure in Structural Ceramics at Ultra-High Temperatures 283 M. Pettina, F. Biglari, D. D. Jayaseelan, L. J. Vandeperre, P. Brown, A. Heaton, and K. Nikbin Influence of Precursor Zirconium Carbide Powders on the Properties of the Spark Plasma Sintered Ceramic Composite Materials 297 Nikolai Voltsihhin, Irina Hussainova, Simo-Pekka Hannula, and Mart Viljus SECOND ANNUAL GLOBAL YOUNG INVESTIGATOR FORUM Dielectric and Piezoelectric Properties of Sr and La CO-Doped PZT Ceramics 311 Volkan Kalem and Muharrem Timucin Author Index 321

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 2 - Mechanical Properties and Performance of Engineering Ceramics and Composites VIIIA collection of 21 papers from The American Ceramic Society's 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in Symposium 1 -Mechanical Behavior and Performance of Ceramics and Composites.Table of ContentsPreface ix Introduction xi CHARACTERIZATION AND MODELING OF CERAMIC MATRIX COMPOSITES Acoustic Emission and Electrical Resistivity Monitoring of SiC/SiC Composite Cyclic Behavior 3 Christopher R. Baker and Gregory N. Morscher Characterization of SiC/SiCN Ceramic Matrix Composites with Monazite Fiber Coating 11 Enrico Klatt, Klemens Kelm, Martin FrieG, Dietmar Koch, and Heinz Voggenreiter Fiber, Porosity and Weave Effects on Properties of Ceramic Matrix Composites 23 G. Ojard, J. Cuneo, I. Smyth, E. Prevost, Y. Gowayed, U. Santhosh, and A. Calomino Weave and Fiber Volume Effects on Durability of Ceramic Matrix Composites 33 G. Ojard, E. Prevost, U. Santhosh, R. Naik, and D. C. Jarmon Cooling Performance Tests of a CMC Nozzle with Annular Sector Cascade Rig 45 Kozo Nita, Yoji Okita, and Chiyuki Nakamata Study on Strength Prediction Model for Unidirectional Composites 57 Hongjian Zhang, Weidong Wen, Haitao Cui, Hui Yuan, and Jianfeng Xiao PROCESSING AND PROPERTIES OF FIBERS AND CERAMICS The Effect of the Addition of Ceria Stabilized Zirconia on the Creep of Mullite 69 D. Glymond, M. Vick, M.-J. Pan, F. Giuliani, and L. J. Vandeperre Microstructural Evolution of CVD Amorphous B-C Ceramics Heat Treated: Experimental Characterization and Atomistic Simulation 79 Camille Pallier, Georges Chollon, Patrick Weisbecker, Jean-Marc Leyssale, and F. Teyssandier Densification of SiC with AIN-Nd203 Sintering Additives 89 Laner Wu, Yong Jiang, Wenzhou Sun, Yuhong Chen, and Zhenkun Huang Solid-Solution of Nitrogen-Containing Rare Earth Aluminates R2AI03N (R=Nd and Sm) 95 Yong Jiang, Laner Wu, and Zhengkun Huang Microstructure and Properties of Reaction Bonded Metal Modified Ceramics 101 S. M. Salamone, M. K. Aghajanian, S. E. Horner, and J. Q. Zheng Investigation into the Effect of Common Ceramic Core Additives on the Crystallisation and Sintering of Amorphous Silica 111 Ben Taylor, Stewart T. Welch, and Stuart Blackburn Different Fibers Exposed to Temperatures Up to 1000° C 123 Henry A. Colorado, Clem Hiel, and Jenn-Ming Yang Heat Diffusivity Measurements on Ceramic Foams and Fibers with a Laser Spot and an IR Camera 137 G. L. Vignoles, C. Lorrette, G. Bresson, and R. Backov Towards a Multiscale Model of Thermally-Induced Microcracking in Porous Ceramics 145 Ray S. Fertig, III and Seth Nickerson Investigation on Reliability of High Alumina Refractories 155 Wenjie Yuan, Qingyou Zhu, Jun Li, Chengji Deng, and Hongxi Zhu Evaluation of Subcritical Crack Growth in Low Temperature Co-Fired Ceramics 161 Raul Bermejo, Peter Supancic, Clemens Krautgasser, and Robert Danzer Multilayer Ceramic Composite Armor Design and Impact Tests 173 Faruk Elaldi Compression Failure Analysis of Graphite Foam Core Based Sandwich Composite Constructions 179 Hooman Hosseini, Seyyed Reza Ghaffarian, Mohammad Teymouri, and Ali Reza Moeini Tribological Profile of Binderless Niobium Carbide 189 Mathias Woydt and Hardy Mohrbacher Tribological Properties of Alumina/Zirconia Composites with and without h-BN Phases 195 Liang Xue and Gary L. Doll Author Index 207

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 3 - Advanced Ceramic Coatings and Materials for Extreme Environments IIIA collection of 12 papers from The American Ceramic Society's 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in the Advanced Ceramic Coatings and Systems and Next Generation Technologies for Innovative Surface Coatingssymposia.Table of ContentsPreface vii Introduction ix Progress in EBC Development for Silicon-Based, Non-Oxide Ceramics 1C.A. Lewinsohn, H. Anderson, J. Johnston, and Dongming Zhu Fabrication of Slurry Based Y-Si-AI-0 Environmental Barrier Coating on the Porous Si3N4 Ceramics 9Yinchao Liu, Chao Wang, Xuefen Lu, Hongjie Wang Creep and Environmental Durability of Environmental Barrier Coatings and Ceramic Matrix Composites under Imposed Thermal Gradient Conditions 19Matthew Appleby, Gregory N. Morscher, and Dongming Zhu Dynamic Oblique Angle Deposition of Nanostructures for Energy Applications 31G.-C. Wang, I. Bhat, and T.-M. Lu Photoinduced Hydrophilicity and Photocatalytic Properties of Nb205 Thin Films 47Raquel Fiz, Linus Appel, and Sanjay Mathur Hard Nanocomposite Coatings: Thermal Stability, Protection of Substrate against Oxidation, Toughness and Resistance to Cracking 55J. Musil Preparation of Epitaxially Grown Cr-Si-N Thin Films by Pulsed Laser Deposition 67T. Endo, K. Suzuki, A. Sato, T. Suzuki, T. Nakayama, H. Suematsu, and K. Niihara Influence of Oxygen Content on the Hardness and Electrical Resistivity of Cr(N,0) Thin Films 77Aoi Sato, Toshiyuki Endo, Kazuma Suzuki, Tsuneo Suzuki, Tadachika Nakayama, Hisayuki Suematsu, and Koichi Niihara Nanocomposite MO-CU-N Coatings Deposited by Reactive Magnetron Sputtering Process with a Single Alloying Target 89Duck Hyeong Jung, Caroline Sunyong Lee, and Kyoung II Moon Customized Coating Systems for Products with Added Value from Development to High Volume Production 97T. Hosenfeldt, Y. Musayev, and Edgar Schulz A Study on the Improvement of the Service Life of Shaft-Bushing Tribo-Systems by Plasma Sulfur Nitrocarburing Process 105Kyoung II Moon, Hyun Jun Park, Hyoung Jun Kim, Jin Uk Kim, and Cheol Wong Byun Microstructural Characterisation of Porous Ti02 Ceramic Coatings Fabricated by Plasma Electrolytic Oxidation of Ti 117Po-Jen Chu, Aleksey Yerokhin, Allan Matthews, and Ju-Liang He Author Index 129

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 9 - Ceramic Materials for Energy Applications III A collection of 15 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in Symposia 6 - Advanced Materials and Technologies for Rechargeable Energy Storage; Symposium 13 - Advanced Ceramics and Composites for Sustainable Nuclear Energy and Fusion Energy; Focused Session 4 - Advanced Processing for Photonics and Energy; and the Engineering Summit of the Americas session.Table of ContentsPreface vii Introduction ix ENGINEERING SUMMIT OF THE AMERICAS New Materials for Energy and Biomedical Applications 3 Alejandra Hortencia Miranda Gonzalez, Claudio Machado Junior, Bruna Andressa Bregadiolli, Natalia Coelho de Farias, Paulo Henrique Perlatti D'Alpino, and Carlos Frederico de Oliveira Graeff Ceramic Gas-Separation Membranes for Advanced Energy Applications 15 C. A. Lewinsohn, J. Chen, D. M. Taylor, P. A. Armstrong, L.L. Anderson, and M. F. Carolan ADVANCED MATERIALS AND TECHNOLOGIES FOR ENERGY GENERATION AND RECHARGEABLE ENERGY STORAGE Li-Ion Conducting Solid Electrolytes 27 A. Rost, J. Schilm, M. Kusnezoff, and A. Michaelis Sodium Iron Phosphate Na2FeP207 Glass-Ceramics for Sodium Ion Battery 33 Tsuyoshi Honma, Takuya Togashi, Noriko Ito, and Takayuki Komatsu Heterogeneous Manganese Oxide-Encased Carbon Nanocomposite Fibers for High Performance Pseudocapacitors 41 Qiang Li, Karen Lozano, Yinong Lü, and Yuanbing Mao The Effect of Geometric Factors on Sodium Conduction: A Comparison of Beta- and Beta"-Alumina 57 Emma Kennedy and Dunbar P. Birnie III ADVANCED CERAMIC MATERIALS AND PROCESSING FOR PHOTONICS AND ENERGY Effect of Porosity on the Efficiency of DSSC Produced by using Nano-Size Ti02 Powders 67 N. Bilgin, J. Park, and A. Ozturk Evaluation of Compression Characteristics for Composite- Antenna-Structures 79 Jinyul Kim, Dongseob Kim, Dongsik Shin, Weesang Park, and Woonbong Hwang Design and Fabrication of Smart-Skin Structures with a Spiral 87 Antenna Dongseob Kim, Jinyul Kim, and Woonbong Hwang ADVANCED CERAMICS AND COMPOSITES FOR SUSTAINABLE NUCLEAR ENERGY AND FUSION ENERGY Comparison of Probabilistic Failure Analysis for Hybrid Wound Composite Ceramic Assembly Tested by Various Methods 95 James G. Hemrick and Edgar Lara-Curzio Strength-Formulation Correlations in Magnesium Phosphate Cements for Nuclear Waste Encapsulation 107 W. Montague, M. Hayes, and L. J. Vandeperre Test Methods for Hoop Tensile Strength of Ceramic Composite Tubes for Light Water Nuclear Reactor Applications 119 Michael G. Jenkins and Jonathan A. Salem Test Methods for Flexural Strength of Ceramic Composite Tubes for Small Modular Reactor Applications 131 Michael G. Jenkins and Thomas L. Nguyen Effects of Size and Geometry on the Equibiaxial Flexural Test of Fine Grained Nuclear Graphite 141 Chunghao Shih, Yutai Katoh, and Takagi Takashi High Temperature Steam Corrosion of Cladding for Nuclear Applications: Experimental 149 Kevin M. McHugh, John E. Gamier, Sergey Rashkeev, Michael V. Glazoff, George W. Griffith, and Shannon M. Bragg-Sitton Author Index 161

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 7 - Nanostructured Materials and Nanotechnology VII A collection of 15 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in the 7th International Symposium on Nanostructured Materials and Nanotechnology (Symposium 7) and Nanomaterials for Sensing Applications symposia (Focused Session 3).Table of ContentsPreface vii Introduction ix NANOSTRUCTURED MATERIALS AND NANOTECHNOLOGY Sol-Gel Approach to the Calcium Phosphate Nanocomposites 3Aldona Beganskiene, Zivile Stankeviciute, Milda Malakauskaite, Irma Bogdanoviciene, Valdek Mikli, Kaia Tonsuaadu, and Aivaras Kareiva Reinforcement Mechanisms in Alumina Toughened Zirconia Nanocomposites with Different Stabilizing Agents 15Sergio Rivera, Luis A. Diaz, Adolfo Fernandez, Ramon Torrecillas, and Jose S. Moya Synthesis and Characterization of Nanostructured Copper Oxide 23David Dodoo-Arhin, Matteo Leoni, and Paolo Scardi X-Ray Diffraction Study on the In-Situ Crystallization Kinetics in Electrospun PVP/Ti02 Nanofibers 35H. Albetran, A. Alsafwan, H. Haroosh, Y. Dong, and I. M. Low Metal-Catalyzed Growth of ZnO Nanowires 51Werner Mader, Heike Simon, Tobias Krekeler, and Gunnar Schaan Graphene-SnO2 Nanocomposites for Lithium-Ion Battery Anodes 67R. Muller and S. Mathur Cobalt-Manganese Spinel Oxides as Visible-Light-Driven Water Oxidation Catalysts 75Hongfei Liu, and Greta R. Patzke Eclipse Transparent Electrode and Applications 87Hulya Demiryont, Kenneth C. Shannon III, and Matthew Bratcher Plasma Enhanced CVD of Transparent and Conductive Tin Oxide Thin Films 99Trilok Singh, Thomas Fischer, Jai Singh, Sanjeev Kumar Gurram, and Sanjay Mathur Chemically Bonded Phosphate Ceramics Reinforced with Carbon Nanotubes 107James Wade, Jingjing Liu, and Houzheng Wu Hardness of Alumina/Silicon Carbide Nanocomposites at Various Silicon Carbide Volume Percentages 119James Wade and Houzheng Wu NANOMATERIALS FOR SENSING APPLICATIONS Self-Sustained NO2 GAS Sensor Operating at Room Temperatures Based on Solar Light activated p-NiO/n-Si Diode 133Alaa Eldin Gad and Sanjay Mathur Synthesis, Structural Studies of Some Lanthanide Complexes of the Mesogenic Schiff-Base, N,N"-di-(4'-Octadecyloxybenzoate)Salicylidene-I", 3"-Diamino-2"-Propanol 139Sanyucta Kumari Development of Single-, Few- and Multiple-Nanowire Gas-Sensor Two-Terminal Devices on Ceramic Substrates and Characterization by Impedance Spectroscopy 149Bonex Mwakikunga, Trilok Singh, Irina Giebelhaus, Thomas Fischer, Ashish Lepcha, Alaa Eldin Gad, Guido Faglia, and Sanjay Mathur Synthesis and Dispersion of Silica Nanowires for Biosensing Applications 157Praveen Kumar Sekhar and Kumar Subramaniyam Author Index 165

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 4 - Advances in Solid Oxide Fuel Cells IX A collection of 13 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in Symposium 3 - 10th International Symposium on Solid Oxide Fuel Cells: Materials, Science, and Technology.Table of ContentsPreface vi i Introduction ix Development of a Portable Propane Driven 300 W SOFC-System 1 Andreas Lindermeir, Ralph-Uwe Dietrich, and Christian Szepanski SOFC-System for Highly Efficient Power Generation from Biogas 11 Andreas Lindermeir, Ralph-Uwe Dietrich, and Jana Oelze Development of Solid Oxide Fuel Cell Stack Modules for High Efficiency Power Generation 23 Hossein Ghezel-Ayagh The Development of Plasma Sprayed Metal-Supported Solid Oxide Fuel Cells at Institute of Nuclear Energy Research 31 Chun-Liang Chang, Chang-Sing Hwang, Chun-Huang Tsai, Sheng-Hui Nien, Chin-Ming Chuang, Shih-Wei Cheng, and Szu-Han Wu Development and Application of SOFC-MEA Technology at INER 41 Maw-Chwain Lee, Tai-Nan Lin, and Ruey-yi Lee Aqueous Processing Routes for New SOFC Materials 67 Maarten C Verbraeken, Mark Cassidy, and John T.S. Irvine Modification of Sintering Behavior of Ni Based Anode Material by Doping for Metal Supported-SOFC 77 Pradnyesh Satardekar, Dario Montinaro, and Vincenzo M. Sglavo Nickel Pattern Anodes for Studying SOFC Electrochemistry 89 H. C Patel, V. Venkataraman, and P. V. Aravind Assessment of Ba-^COo.9-yFeyNbo.103.5 for High Temperature Electrochemical Devices 95 Zhibin Yang, Tenglong Zhu, Shidong Song, Minfang Han, and Fanglin Chen Ionic Conductivity in Mullite and Mullite Type Compounds 103 C. H. Rüscher and F. Kiesel Protective Oxide Coatings for the High Temperature Protection of Metallic SOFC Components 115 Neil J. Kidner, Sergio Ibanez, Kellie Chenault, Kari Smith, and Matthew M. Seabaugh Viscous Sealing Glass Development for Solid Oxide Fuel Cells 123 Cheol Woon Kim, Jen Hsien Hsu, Casey Townsend, Joe Szabo, Ray Crouch, Rob Baird, and Richard K. Brow Propane Driven Hot Gas Ejector for Anode Off Gas Recycling in a SOFC-System 133 Andreas Lindermeir, Ralph-Uwe Dietrich, and Christoph Immisch Author Index 143

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 6 - Advances in Bioceramics and Porous Ceramics VI A collection of 13 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. 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 Ceramics for Human Health Challenges 3Larry L. Hench and Mike Fenn Apatite Coatings: Ion Substitution and Biological Properties 27Wei Xia, Carl Lindahl, Anders Palmquist, and Hakan Engqvist Production of Potassium Titanate Whisker Reinforced Dental Composites 35Derya Kapusuz, Jongee Park, and Abdullah Ozturk Tribological Behavior of Friction Couple: Metal/Ceramic (Used for Head of Total Hip Replacement) 45M. Fellah, M. Labaiz, 0. Assala, and A. lost Hydrothermal Conversion of Calcite Foam to Carbonate Apatite 59N. X. T. Tram, M. Maruta, K. Tsuru, S. Matsuya, and K. Ishikawa Bioactive Ceramic Implants Composed of Hollow Hydroxyapatite Micro-Spheres for Bone Regeneration 67M. N. Rahaman, H. Fu, W. Xiao, and Y. Liu Maturation of Brushite (CaHP04-2H20) and In Situ Crystallization of Brushite Micro-Granules 77Matthew A. Miller, Matthew R. Kendall, Manoj K. Jain, Preston R. Larson, Andrew S. Madden, and A. Cuneyt Tas Biomimetic Calcium Phosphate Synthesis by using Calcium Metal 93A. Cuneyt Tas Surface Modification of Sol-Gel-Derived 45S5 BioglassR for Incorporation in Polylactic Acid (PLA) 107Ehsan Rezabeigi, Paula M. Wood-Adams, and Robin A. L. Drew POROUS CERAMICS Dead-End Silicon Carbide Micro-Filters for Liquid Filtration 115Ronald Neufert, Malte Moeller, and Abhaya K. Bakshi Effects of Fe203 on Properties of Novel Heat Insulation Materials Synthesized by Molten Salt Method 127Chengji Deng, Jun Ding, Wenjie Yuan, Jun Li, and Hongxi Zhu Development of Alkali-Resistant Porous Glass Based on (69-x)Si02-25B203-6Na20-xZrSi04 System 133M. Hasanuzzaman and A. G. Olabi Use of Cellular Ceramic-Supported SrO as a Catalyst for the Synthesis of Biodiesel 145F. B. Bassetti, A. A. Morandim, and F. S. Ortega Author Index 157

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Book SynopsisCeramic Engineering and Science Proceedings Volume 34, Issue 8 - Advanced Processing and Manufacturing Technologies for Structural and Multifunctional Materials VII A collection of 20 papers from The American Ceramic Society''s 37th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 27-February 1, 2013. This issue includes papers presented in the 7th International Symposium on Advanced Processing and Manufacturing Technologies for Structural and Multifunctional Materials and Systems (Symposium 8).Table of ContentsPreface ix Introduction xi Creation of Surface Geometric Structures by Thermal Micro-Lines Patterning Techniques 1Soshu Kirihara, Satoko Tasaki, and Yusuke Itakura Magnetoelectric Properties of La-Modified BiFe03 Thin Films on Strontium Ruthenate (SrRu03) Buffered Layer 9Regina C. Deus, Cesar R. Foschini, Jose A. Varela, Elson Longo, and Alexandre Z. Simoes Properties of Pb(Zr,Ti)03/CoFe204/Pb(Zr,Ti)03 Layered Thin Films Prepared Via Chemical Solution Deposition 23Yoshikatsu Kawabata, Makoto Moriya, Wataru Sakamoto, and Toshinobu Yogo Intelligent Processes Enable New Products in the Field of Non-Oxide Ceramics 31Jens Eichler Fabricating Successful Ceramic Components using Development Carrier Systems 37Tom Standring, Bhupa Prajapati, Alex Cendrowicz, Paul Wilson, and Stuart Blackburn Optimized Shaping Process for Transparent Spinel Ceramic 49Alfred Kaiser, Thomas Hutzler, Andreas Krell, and Robert Kremer Combustion Synthesis (SHS) of Complex Ceramic Materials 57Jerzy Lis Wear and Reactivity Studies of Melt Infiltrated Ceramic Matrix Composite 69D. C. Jarmon and G. C. Ojard Fabrication and Properties of High Thermal Conductivity Silicon Nitride 79You Zhou, Hideki Hyuga, Tatsuki Ohji, and Kiyoshi Hirao Porous Silicon Carbide Derived from Polymer Blend 89Ken'ichiro Kita and Naoki Kondo Processing and Properties of Zirconia Toughened WC-Based Cermets 97I. Hussainova, N. Voltsihhin, M. E. Cura, and S-P. Hannula Mechanism of the Carbothermal Synthesis of MgAI204-SiC Refractory Composite Powders by Forsterite, Alumina and Carbon Black 105Hongxi Zhu, Hongjuan Duan, Wenjie Yuan, and Chengji Deng Joining of Alumina by Polycarbosilane and Siloxane Including Phenyl Groups 111Ken'ichiro Kita and Naoki Kondo Microwave Joining of Alumina using a Liquid Phase Sintered Alumina Insert* 123Naoki Kondo, Mikinori Hotta, Hideki Hyuga, Kiyoshi Hirao, and Hideki Kita Joining of Silicon Nitride Long Pipes without Insert Material by Local Heating Technique 129Mikinori Hotta, Naoki Kondo, Hideki Kita, and Tatsuki Ohji Interfacial Characterization of Diffusion-Bonded Monolithic and Fiber-Bonded Silicon Carbide Ceramics 133H. Tsuda, S. Mori, M. C. Halbig, and M. Singh Round Robin on Indentation Fracture Resistance of Silicon Carbide for Small Ceramic Products 143Hiroyuki Miyazaki, Yu-ichi Yoshizawa, and Kouichi Yasuda Numerical Analysis of Microstructural Fracture Behavior in Nano Composites under HVEM 151Hisashi Serizawa, Tamaki Shibayama, and Hidekazu Murakawa

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Book SynopsisThis book covers all aspects of the medicinal chemistry of the latest drugs, and the cutting-edge science associated with them. Following on the editors well-received prior books, this illustrates how chemistry, biology, pharmacokinetics, and a host of disciplines come together to produce successful medicines.Table of ContentsPreface xi Contributors xiii PART I. INFECTIOUS DISEASES 1 Chapter 1. Entecavir (Baraclude): A Carbocyclic Nucleoside for the Treatment of Chronic Hepatitis B 3 1 Background 3 2 Pharmacology 5 3 Structure–Activity Relationship (SAR) 6 4 Pharmacokinetics and Drug Metabolism 7 5 Efficacy and Safety 8 6 Syntheses 8 7 References 14 Chapter 2. Telaprevir (Incivek) and Boceprevir (Victrelis): NS3/4A Inhibitors for Treatment for Hepatitis C Virus (HCV) 15 1 Background 16 2 Pharmacology 16 3 Structure–Activity Relationship (SAR) 17 4 PK and Drug Metabolism 20 5 Efficacy and Safety 22 6 Synthesis 24 7 Conclusions 38 8 References 39 Chapter 3. Daclatasvir (Daklinza): The First-in-Class HCV NS5A Replication Complex Inhibitor 43 1 Background 43 2 Discovery Medicinal Chemistry 45 3 Mode of Action 48 4 Pharmacokinetics and Drug Metabolism 49 5 Efficacy and Safety 49 6 Syntheses 52 7 References 57 Chapter 4. Sofosbuvir (Sovaldi): The First-in-Class HCV NS5B Nucleotide Polymerase Inhibitor 61 1 Background 61 2 Pharmacology 63 3 Structure–Activity Relationship (SAR) 64 4 Pharmacokinetics and Drug Metabolism 68 5 Efficacy and Safety 69 6 Syntheses 72 7 Summary 76 8 References 76 Chapter 5. Bedaquiline (Sirturo): A Diarylquinoline that Blocks Tuberculosis ATP Synthase for the Treatment of Multi-Drug Resistant Tuberculosis 81 1 Background 81 2 Pharmacology 84 3 Structure–Activity Relationship (SAR) 85 4 Pharmacokinetics and Drug Metabolism 86 5 Efficacy and Safety 87 6 Syntheses 88 7 References 96 PART II. CANCER 99 Chapter 6. Enzalutamide (Xtandi): An Androgen Receptor Antagonist for Late-Stage Prostate Cancer 101 1 Background 101 2 Pharmacology 103 3 Structure–Activity Relationship (SAR) 104 4 Pharmacokinetics and Drug Metabolism 108 5 Efficacy and Safety 109 6 Synthesis 111 7 Compounds in Development 114 8 References 115 Chapter 7. Crizotinib (Xalkori): The First-in-Class ALK/ROS Inhibitor for Non-small Cell Lung Cancer 119 1 Background: Non-small Cell Lung Cancer (NSCLC) Treatment 119 2 Discovery Medicinal Chemistry Effort: SAR and Lead Optimization of Compound 2 as a c-Met Inhibitor 120 3 ALK and ROS in Non-small Cell Lung Cancer (NSCLC) Treatment 127 4 Preclinical Model Tumor Growth Inhibition Efficacy and Pharmacology 127 5 Human Clinical Trials 128 6 Introduction to the Synthesis and Limitations of the Discovery Route to Crizotinib Analogs 129 7 Process Chemistry: Initial Improvements 131 8 Process Chemistry: Enabling Route to Crizotinib 135 9 Development of the Commercial Process 141 10 Commercial Synthesis of Crizotinib 147 11 References 152 Chapter 8. Ibrutinib (Imbruvica): The First-in-Class Btk Inhibitor for Mantle Cell Lymphoma, Chronic Lymphocytic Leukemia, and Waldenstrom's Macroglobulinemia 157 1 Background 157 2 Pharmacology 159 3 Structure–Activity Relationship (SAR) 159 4 Pharmacokinetics and Drug Metabolism 161 5 Efficacy and Safety 161 6 Syntheses 162 7 References 164 Chapter 9. Palbociclib (Ibrance): The First-in-Class CDK4/6 Inhibitor for Breast Cancer 167 1 Background 167 2 Pharmacology 168 3 Discovery Program 169 4 Preclinical Profile of Palbociclib 175 5 Clinical Profile of Palbociclib 176 6 Early Process Development for Palbociclib 177 7 Commercial Process for Preparation of Palbociclib 192 8 References 193 PART III. CARDIOVASCULAR DISEASES 197 Chapter 10. Ticagrelor (Brilinta) and Dabigatran Etexilate (Pradaxa): P2Y12 Platelet Inhibitors as Anti-coagulants 199 1 Introduction 200 2 Dabigatran Etexilate 200 3 Ticagrelor 207 4 The Future 219 5 References 220 PART IV. CNS DRUGS 223 Chapter 11. Suvorexant (BELSOMRA): The First-in-Class Orexin Antagonist for Insomnia 225 1 Background 225 2 Pharmacology 229 3 Pharmacokinetics and Drug Metabolism 230 4 Efficacy and Safety 231 5 Structure–Activity Relationship (SAR) 231 6 Synthesis 233 7 References 239 Chapter 12. Lorcaserin (Belviq): Serotonin 2C Receptor Agonist for the Treatment of Obesity 243 1 Background 243 2 Pharmacology 245 3 Structure–Activity Relationship (SAR) 246 4 Pharmacokinetics and Drug Metabolism 248 5 Efficacy and Safety 249 6 Synthesis 250 7 References 253 Chapter 13. Fingolimod (Gilenya): The First Oral Treatment for Multiple Sclerosis 255 1 Background 255 2 Structure–Activity Relationship (SAR) 257 3 Pharmacology 259 4 Human Pharmacokinetics and Drug Metabolism 260 5 Efficacy and Safety 261 6 Syntheses 263 7 Summary 268 8 References 269 Chapter 14. Perampanel (Fycompa): AMPA Receptor Antagonist for the Treatment of Seizure 271 1 Background 271 2 Pharmacology 273 3 Structure–Activity Relationship (SAR) 274 4 Pharmacokinetics and Drug Metabolism 276 5 Efficacy and Safety 277 6 Syntheses 278 7 References 280 PART V. ANTI-INFLAMMATORY DRUGS 283 Chapter 15. Tofacitinib (Xeljanz): The First-in-Class JAK Inhibitor for the Treatment of Rheumatoid Arthritis 285 1 Background 285 2 Structure–Activity Relationships (SAR) 287 3 Safety, Pharmacology and Pharmacokinetics 289 4 Syntheses 290 5 Development of the Commercial Manufacturing Process 292 6 References 300 PART VI. MISCELLANEOUS DRUGS 303 Chapter 16. Ivacaftor (Kalydeco): A CFTR Potentiator for the Treatment of Cystic Fibrosis 305 1 Background 305 2 Pharmacology 306 3 Structure–Activity Relationship (SAR) 307 4 Pharmacokinetics and Drug Metabolism 308 5 Efficacy and Safety 310 6 Syntheses 311 7 References 315 Chapter 17. Febuxostat (Uloric): A Xanthine Oxidase Inhibitor for the Treatment of Gout 317 1 Background 317 2 Pharmacology 319 3 Structure–Activity Relationship (SAR) 320 4 Pharmacokinetics and Drug Metabolism 321 5 Efficacy and Safety 322 6 Syntheses 323 7 Drug in Development: Lesinurad Sodium 328 8 References 330 Index 331

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Book SynopsisIn vivo magnetic resonance imaging (MRI) has evolved into a versatile and critical, if not gold standard', imaging tool with applications ranging from the physical sciences to the clinical -ology'. In addition, there is a vast amount of accumulated but unpublished inside knowledge on what is needed to perform a safe, in vivo MRI. The goal of this comprehensive text, written by an outstanding group of world experts, is to present information about the effect of the MRI environment on the human body, and tools and methods to quantify such effects. By presenting such information all in one place, the expectation is that this book will help everyone interested in the Safety and Biological Effects in MRI find relevant information relatively quickly and know where we stand as a community. The information is expected to improve patient safety in the MR scanners of today, and facilitate developing faster, more powerful, yet safer MR scanners of tomorrow. This book is arranged in three sections. The first, named Static and Gradient Fields' (Chapters 1-9), presents the effects of static magnetic field and the gradients of magnetic field, in time and space, on the human body. The second section, named Radiofrequency Fields' (Chapters 10-30), presents ways to quantify radiofrequency (RF) field induced heating in patients undergoing MRI. The effect of the three fields of MRI environment (i.e. Static Magnetic Field, Time-varying Gradient Magnetic Field, and RF Field) on medical devices, that may be carried into the environment with patients, is also included. Finally, the third section, named Engineering' (chapters 31-35), presents the basic background engineering information regarding the equipment (i.e. superconducting magnets, gradient coils, and RF coils) that produce the Static Magnetic Field, Time-varying Gradient Magnetic Field, and RF Field. The book is intended for undergraduate and post-graduate students, engineers, physicists, biologists, clinicians, MR technologists, other healthcare professionals, and everyone else who might be interested in looking into the role of MRI environment on patient safety, as well as those just wishing to update their knowledge of the state of MRI safety. Those, who are learning about MRI or training in magnetic resonance in medicine, will find the book a useful compendium of the current state of the art of the field. Table of ContentsContributors Series Preface Preface Acknowledgments Part A: Static and Gradient Fields 1 Static and Low Frequency Electromagnetic Fields and Their Effects in MRIs 3Zhenyu Zhang and Stuart Feltham 2 Magnetic-field-induced Vertigo in the MR Environment 23Paul Glover 3 Effects of Magnetic Fields and Field Gradients on Living Cells 33Jarek Wosik, Martha Villagran, Ahmed Uosef, Rafik M. Ghobrial, John H. Miller Jr., and Malgorzata Kloc 4 Effect of Strong Time-varying Magnetic Field Gradients on Humans 53John Nyenhuis and David Gross 5 Peripheral Nerve Stimulation Modeling for MRI 67Mathias Davids, Bastien Guérin, Lothar R. Schad, and Lawrence L. Wald 6 Magnetically Induced Force and Torque on Medical Devices 87Terry O. Woods 7 A Review of MRI Acoustic Noise and its Potential Impact on Patient and Worker Health 95Michael C. Steckner 8 Modeling Blood Flow 119Michael Keith Sharp 9 Effect of Magnetic Field on Blood Flow 133G.C. Shit and Sreeparna Majee Part B: Radiofrequency Fields 10 Safety Standards for MRI 161Michael C. Steckner 11 On the Choice of RF Safety Metric in MRI: Temperature, SAR, or Thermal Dose 173Devashish Shrivastava 12 RF Coil and MR Safety 181J. Thomas Vaughan 13 Local SAR Assessment for Multitransmit Systems: A Study on the Peak Local SAR Value as a Function of Magnetic Field Strength 195Alexander J.E. Raaijmakers and Bart R. Steensma 14 Radio Frequency Safety Assessment for Open Source Pulse Sequence Programming 207Sairam Geethanath, Julie Kabil, and J. Thomas Vaughan 15 RF Heating Due to a 3T Birdcage Whole-body Transmit Coil in Anesthetized Sheep 219Samat Turdumamatov, Ça˘gda¸s Oto, Oktay Algın, Hamza Ergüder, and Tahir Malas 16 In Vivo Radiofrequency Heating due to 1.5, 3, and 7 T Whole-body Volume Coils 227Shuo Song, Ji Chen, Rongxing Zhang, Qiang He, J. Thomas Vaughan, and Devashish Shrivastava 17 Temperature Management and Radiofrequency Heating During Pediatric MRI Scans 239Stanley Thomas Fricke, Marjean H. Cefaratti, and Andrew Matisoff 18 Failure to Monitor and Maintain Thermal Comfort During an MRI Scan: A Perspective from a Thermal Physiologist Turned Patient 245Christopher J. Gordon 19 MR Thermometry to Assess Heating Induced by RF Coils Used in MRI 251Henrik Odéen, John Rock Hadley, Dylan Palomino, Katelynn Stroth, and Dennis L. Parker 20 Heating of RF coil 273Joseph Murphy-Boesch 21 RF-Induced Heating in Bare and Covered Stainless Steel Rods: Effect of Length, Covering, and Diameter 289Sunder Rajan, Peter Serano, Joshua Guag, Tayeb Zaidi, Kyoko Fujimoto, Maria Ida Iacono, and Leonardo M. Angelone 22 On the Development of a Novel Leg Phantom for RF Safety Assessment for Circular Ring External Fixation Devices in 1.5 T 295Xing Huang and Ji Chen 23 RF Safety of Active Implantable Medical Devices 311Berk Silemek, Volkan Açıkel, and Ergin Atalar 24 An Analysis of Factors Influencing MRI RF Safety for Patients with AIMDs 333Jingshen Liu, Jianfeng Zheng, Qingyan Wang, and Ji Chen 25 On Using Fluoroptic Thermometry to Measure Time-varying Temperatures in MRI 345Devashish Shrivastava, Mykhaylo Nosovskyy, and Charles A. Lemaire 26 On Using Magnetic Resonance Thermometry to Measure ‘Strong’ Spatio-temporal Tissue Temperature Variations and Compute Thermal Dose 351Devashish Shrivastava 27 The Use and Safety of Iron-Oxide Nanoparticles in MRI and MFH 361Hattie L. Ring, John C. Bischof, and Michael Garwood 28 Numerical Simulation for MRI RF Coils and Safety 379Julie M. Kabil and Anand Gopinath 29 Integral Equation Approach to Modeling RF Fields in Human Body in MRI Systems for Safety 399Anand Gopinath 30 Safety Practices and Protocols in the MR Research Center of the Columbia University in the City of New York 407Kathleen Durkin, Dania Elder, and David H. Gultekin Part C: Engineering 31 History, Physics, and Design of Superconducting Magnets for MRI 423Bruce Breneman 32 Fabrication of Superconducting Magnets for MRI 447Bruce Breneman 33 Magnet Field Shimming and External Ferromagnetic Influences on the Homogeneity and Site Shielding of Superconducting MRI Magnets 469Bruce Breneman 34 Gradient Coils 489Maxim Zaitsev, Philipp Amrein, Feng Jia, and Sebastian Littin 35 RF Coil Construction for MRI 504J. Thomas Vaughan and Russell Lagore Index 521

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Book SynopsisFollowing its well-received predecessor, this book offers an essential guide to chemists for understanding fluorine in spectroscopy. With over 1000 compounds and 100 spectra, the second edition adds new data featuring fluorine effects on nitrogen NMR, chemical shifts, and coupling constants.Table of ContentsPREFACE xv 1 GENERAL INTRODUCTION 1 1.1. Why Fluorinated Compounds are Interesting? / 1 1.1.1. Steric Size / 1 1.1.2. Polar Effects / 2 1.1.3. Effect of Fluorine Substituents on Acidity and Basicity of Compounds / 2 1.1.4. Effect of Fluorinated Substituents on Lipophilicity of Molecules / 3 1.1.5. Other Effects / 4 1.1.6. Analytical Applications in Biomedicinal Chemistry / 4 1.2. Introduction to Fluorine NMR / 5 1.2.1. Chemical Shifts / 5 1.2.2. Coupling Constants / 7 2 AN OVERVIEW OF FLUORINE NMR 9 2.1. Introduction / 9 2.2. Fluorine Chemical Shifts / 10 2.2.1. Some Aspects of Shielding/Deshielding Effects on Fluorine Chemical Shifts / 11 2.2.2. Solvent Effects on Fluorine Chemical Shifts / 15 2.2.3. Overall Summary of Fluorine Chemical Shift Ranges / 16 2.3. The Effect of Fluorine Substituents on Proton Chemical Shifts / 17 2.4. The Effect of Fluorine Substituents on Carbon Chemical Shifts / 18 2.5. The Effect of Fluorine Substituents on 31P Chemical Shifts / 19 2.6. The Effect of Fluorine Substituents on 15N Chemical Shifts / 20 2.7. Spin–Spin Coupling Constants to Fluorine / 23 2.7.1. Effect of Molecule Chirality on Coupling / 27 2.7.2. Through-Space Coupling / 29 2.7.3. Fluorine–Fluorine Coupling / 32 2.7.4. Coupling Between Fluorine and Hydrogen / 33 2.7.5. Coupling Between Fluorine and Carbon / 35 2.7.6. Coupling Between Fluorine and Phosphorous / 38 2.7.7. Coupling Between Fluorine and Nitrogen / 39 2.8. Second-Order Spectra / 40 2.9. Isotope Effects on Chemical Shifts / 45 2.10. Advanced Topics / 48 2.10.1. Multidimensional 19F NMR / 50 3 THE SINGLE FLUORINE SUBSTITUENT 55 3.1. Introduction / 55 3.1.1. Chemical Shifts – General Considerations / 56 3.1.2. Spin–Spin Coupling Constants – General Considerations / 56 3.2. Saturated Hydrocarbons / 57 3.2.1. Primary Alkyl Fluorides / 57 3.2.2. Secondary Alkyl Fluorides / 61 3.2.3. Tertiary Alkyl Fluorides / 63 3.2.4. Cyclic and Bicyclic Alkyl Fluorides / 66 3.3. Influence of Substituents/Functional Groups / 70 3.3.1. Halogen Substitution / 70 3.3.2. Alcohol, Ether, Epoxide, Ester, Sulfide, Sulfone, Sulfonate, and Sulfonic Acid Groups / 77 3.3.3. Amino, Ammonium, Azide, and Nitro Groups / 80 3.3.4. Phosphorous Compounds / 83 3.3.5. Silanes, Stannanes, and Germanes / 83 3.4. Carbonyl Functional Groups / 84 3.4.1. Aldehydes and Ketones / 85 3.4.2. Carboxylic Acid Derivatives / 86 3.4.3. 1H and 13C NMR Data for Aldehydes, Ketones, and Esters / 86 3.4.4. β-Ketoesters, Diesters, and Nitroesters / 89 3.5. Nitriles / 89 3.5.1. 1H and 13C NMR Data for Nitriles / 89 3.6. Alkenes with a Single Fluorine Substituent / 90 3.6.1. Hydrocarbon Alkenes / 90 3.6.2. Conjugated Alkenyl Systems / 93 3.6.3. Allylic Alcohols, Ethers, and Halides / 94 3.6.4. Halofluoroalkenes and Fluorovinyl Ethers / 97 3.6.5. Geminal Fluoro, Hetero Alkenes / 98 3.6.6. Multifluoroalkenes / 98 3.6.7. α,β-Unsaturated Carbonyl Compounds / 101 3.7. Acetylenic Fluorine / 104 3.8. Allylic and Propargylic Fluorides / 105 3.8.1. 1H and 13C NMR Data / 106 3.9. Fluoroaromatics / 106 3.9.1. Monofluoroaromatics / 106 3.9.2. Fluoropolycyclic Aromatics: Fluoronaphthalenes / 111 3.9.3. Polyfluoroaromatics / 112 3.10. Fluoromethyl Aromatics / 114 3.11. Fluoroheterocycles / 119 3.11.1. Fluoropyridines, Quinolines, and Isoquinolines / 119 3.11.2. Fluoropyrimidines and Other Fluorine-Substituted Six-Membered Ring Heterocycles / 122 3.11.3. Fluoromethyl Pyridines and Quinolines / 123 3.11.4. Fluoropyrroles and Indoles / 123 3.11.5. Fluoromethyl Pyrroles and Indoles / 125 3.11.6. Fluorofurans and Benzofurans / 125 3.11.7. Fluoromethyl Furans and Benzofurans / 126 3.11.8. Fluorothiophene and Benzothiophene / 127 3.11.9. Fluoromethyl Thiophenes and Benzothiophenes / 128 3.11.10. Fluoroimidazoles and Pyrazoles / 128 3.11.11. Fluoromethyl and Fluoroalkyl Imidazoles, 1H-pyrazoles, Benzimidazoles, 1H-triazoles, Benzotriazoles, and Sydnones / 128 3.12. Other Common Groups with a Single Fluorine Substituent / 129 3.12.1. Acyl Fluorides / 130 3.12.2. Fluoroformates / 131 3.12.3. Sulfinyl and Sulfonyl Fluorides / 131 4 THE CF2 GROUP 133 4.1. Introduction / 133 4.1.1. Chemical Shifts – General Considerations / 134 4.1.2. Spin–Spin coupling Constants – General Considerations / 135 4.2. Saturated Hydrocarbons Containing a CF2 Group / 135 4.2.1. Alkanes Bearing a Primary CF2H Group / 136 4.2.2. Secondary CF2 Groups / 139 4.2.3. Discussion of Coupling Constants Within CF2 Groups / 142 4.2.4. Pertinent 1H Chemical Shift Data / 143 4.2.5. Pertinent 13C NMR Data / 146 4.3. Influence of Substituents/Functional Groups / 148 4.3.1. Halogen Substitution / 148 4.3.2. Alcohol, Ether, Esters, Thioether, and Related Substituents / 152 4.3.3. Epoxides / 155 4.3.4. Sulfoxides, Sulfones, Sulfoximines, and Sulfonic Acids / 156 4.3.5. Multifunctional β,β-Difluoro Alcohols / 157 4.3.6. Compounds with Two Different Heteroatom Groups Attached to CF2 Including Chloro- and Bromodifluoromethyl Ethers / 157 4.3.7. Amines, Azides, and Nitro Compounds / 158 4.3.8. Phosphines, Phosphonates, and Phosphonium Compounds / 162 4.3.9. Silanes, Stannanes, and Germanes / 162 4.3.10. Organometallics / 162 4.4. Carbonyl Functional Groups / 164 4.4.1. Aldehydes and Ketones / 164 4.4.2. Carboxylic Acids and Derivatives / 166 4.5. Nitriles / 168 4.5.1. 1H and 13C NMR Spectra of Nitriles / 168 4.6. Amino-, Hydroxyl-, and Keto-Difluorocarboxylic Acid Derivatives / 169 4.7. Sulfonic Acid Derivatives / 170 4.8. Alkenes and Alkynes / 170 4.8.1. Simple Alkenes with Terminal Vinylic CF2 Groups / 170 4.8.2. Conjugated Alkenes with Terminal Vinylic CF2 Group / 172 4.8.3. Cumulated Alkenes with a Terminal CF2 Group / 174 4.8.4. Effect of Vicinal Halogen or Ether Function / 174 4.8.5. Effect of Allylic Substituents / 174 4.8.6. Polyfluoroethylenes / 175 4.8.7. Trifluorovinyl Group / 175 4.8.8. α,β-Unsaturated Carbonyl Systems with a Terminal Vinylic CF2 Group / 176 4.8.9. Allylic and Propargylic CF2 Groups / 177 4.9. Benzenoid Aromatics Bearing a CF2H or CF2R Group / 178 4.9.1. 1H and 13C NMR Data / 179 4.9.2. CF2 Groups with More Distant Aryl Substitutents / 180 4.10. Heteroaromatic CF2 Groups / 180 4.10.1. Pyridines, Quinolones, Phenanthridines, and Acridines / 181 4.10.2. Furans, Benzofurans, Thiophenes, Pyrroles, and Indoles / 181 4.10.3. Pyrimidines / 183 4.10.4. Five-Membered Ring Heterocycles with Two Hetero Atoms: Imidazoles, Benzimidazoles, 1H-pyrazoles, Oxazoles, Isoxazoles, Thiazoles, and Indazoles / 183 4.10.5. Five-Membered Ring Heterocycles with Three or More Heteroatoms: Sydnones, Triazoles, and Benzotriazoles / 183 4.10.6. Various Other Difluoromethyl-Substituted Heterocyclic Systems / 185 5 THE TRIFLUOROMETHYL GROUP 187 5.1. Introduction / 187 5.1.1. NMR Spectra of Compounds Containing the CF3 Group – General Considerations / 187 5.2. Saturated Hydrocarbons Bearing a CF3 Group / 189 5.2.1. Alkanes Bearing a CF3 Group / 189 5.2.2. Cycloalkanes Bearing a CF3 Group / 189 5.2.3. 1H and 13C NMR Data, General Information / 191 5.3. Influence of Substituents and Functional Groups / 193 5.3.1. Impact of Halogens / 193 5.3.2. Ethers, Alcohols, Esters, Sulfides, and Selenides / 195 5.3.3. Sulfones, Sulfoxides, and Sulfoximines / 200 5.3.4. Amines and Nitro Compounds / 200 5.3.5. Trifluoromethyl Imines, Oximes, Hydrazones, Imidoyl Chlorides, Nitrones, Diazo and Diazirine Compounds / 204 5.3.6. Phosphines and Phosphonium Compounds / 205 5.3.7. Organometallics / 205 5.4. Boronic Esters / 207 5.5. Carbonyl Compounds / 207 5.5.1. 1H and 13C NMR Data / 209 5.6. Nitriles / 213 5.6.1. 13C NMR Data for Nitriles / 213 5.7. Bifunctional Compounds / 214 5.8. Sulfonic Acid Derivatives / 214 5.9. Allylic and Propargylic Trifluoromethyl Groups / 214 5.9.1. Allylic Trifluoromethyl Groups / 215 5.9.2. α,β-Unsaturated Carbonyl Compounds / 219 5.9.3. More Heavily Fluorinated Allylics / 222 5.9.4. Propargylic Trifluoromethyl Groups / 222 5.10. Aryl-Bound Trifluoromethyl Groups / 223 5.10.1. Proton and Carbon NMR Data / 224 5.10.2. Multitrifluoromethylated Benzenes / 225 5.11. Heteroaryl-Bound Trifluoromethyl Groups / 228 5.11.1. Pyridines, Quinolines, and Isoquinolines / 228 5.11.2. Pyrimidines and Quinoxalines / 229 5.11.3. Pyrroles and Indoles / 229 5.11.4. Thiophenes and Benzothiophenes / 230 5.11.5. Furans / 230 5.11.6. Imidazoles and Benzimidazoles / 232 5.11.7. Oxazoles, Isoxazoles, Oxazolidines, Thiazoles, 1H-pyrazoles, 1H-indazoles, Benzoxazoles, and Benzothiazoles / 234 5.11.8. Triazoles and Tetrazoles / 235 6 MORE HIGHLY FLUORINATED GROUPS 237 6.1. Introduction / 237 6.2. The 1,1,2- and 1,2,2-Trifluoroethyl Groups / 238 6.3. The 1,1,2,2-Tetrafluoroethyl and 2,2,3,3-Tetrafluoropropyl Groups / 241 6.4. The 1,2,2,2-Tetrafluoroethyl Group / 242 6.5. The Pentafluoroethyl Group / 245 6.5.1. Pentafluoroethyl Carbinols / 248 6.5.2. Pentafluoroethyl Ethers, Sulfides, and Phosphines / 248 6.5.3. Pentafluoroethyl Organometallics / 249 6.6. The 2,2,3,3,3-Pentafluoropropyl Group / 249 6.7. The 1,1,2,3,3,3-Hexafluoropropyl Group / 251 6.8. 1,1,2,2,3,3-Hexafluoropropyl System / 252 6.9. The Hexafluoro-Isopropyl Group / 254 6.10. The Heptafluoro-n-Propyl Group / 255 6.11. The Heptafluoro-iso-Propyl Group / 255 6.12. The Nonafluoro-n-Butyl Group / 255 6.13. The Nonafluoro-iso-Butyl Group / 258 6.14. The Nonafluoro-t-Butyl Group / 258 6.15. Fluorous Groups / 258 6.16. 1-Hydro-Perfluoroalkanes / 259 6.17. Perfluoroalkanes / 260 6.18. Perfluoro-n-Alkyl Halides / 263 6.19. Perfluoroalkyl Amines, Ethers, and Carboxylic Acid Derivatives / 263 6.20. Polyfluoroalkenes / 264 6.20.1. Trifluorovinyl Groups / 264 6.20.2. Perfluoroalkenes / 267 6.21. Polyfluorinated Aromatics / 268 6.21.1. 2,3,5,6-Tetrafluorobenzene Compounds / 268 6.21.2. The Pentafluorophenyl Group / 268 6.22. Polyfluoroheterocyclics / 269 6.22.1. Polyfluoropyridines / 269 6.22.2. Polyfluorofurans / 269 6.22.3. Polyfluorothiophenes / 269 6.22.4. Polyfluoropyrimidines / 271 7 COMPOUNDS AND SUBSTITUENTS WITH FLUORINE DIRECTLY BOUND TO A HETEROATOM 273 7.1. Introduction / 273 7.2. Boron Fluorides / 275 7.3. Fluorosilanes / 275 7.4. Nitrogen Fluorides / 275 7.4.1. Electrophilic Fluorinating Agents / 276 7.5. Phosphorous Fluorides / 277 7.5.1. Phosphorous (III) Fluorides / 277 7.5.2. Phosphorous (V) Fluorides / 277 7.5.3. Phosphorous (V) Oxyfluorides / 280 7.5.4. Cyclophosphazenes / 280 7.6. Oxygen Fluorides (Hypofluorites) / 281 7.7. Sulfur Fluorides / 282 7.7.1. Inorganic Sulfur, Selenium, and Tellurium Fluorides / 282 7.7.2. Diarylsulfur, Selenium, and Tellurium Difluorides / 282 7.7.3. Aryl and Alkyl SF3 Compounds / 283 7.7.4. Dialkylaminosulfur Trifluorides / 283 7.7.5. Hypervalent Sulfur Fluorides / 284 7.7.6. Related Hypervalent Selenium and Tellurium Fluorides / 287 7.7.7. Organic Sulfinyl and Sulfonyl Fluorides / 288 7.8. The Pentafluorosulfanyl (SF5) Group in Organic Chemistry / 289 7.8.1. Saturated Aliphatic Systems / 292 7.8.2. Vinylic SF5 Substituents / 294 7.8.3. Acetylenic SF5 Substituents / 296 7.8.4. Aromatic SF5 Substituents / 297 7.8.5. Heterocyclic SF5 Compounds / 302 7.9. Bromine Trifluoride, Iodine Trifluoride, and Iodine Pentafluoride / 304 7.10. Aryl and Alkyl Halogen Difluorides and Tetrafluorides / 304 7.11. Xenon Fluorides / 305 INDEX 307

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Book SynopsisThe book focusses on the recent technical research accomplishments in the area of polyethylene-based blends, composites and nanocomposites by looking at the various aspects of processing, morphology, properties and applications.Table of ContentsPreface xiii 1 Polyethylene-Based Blends, Composites and Nanocomposites: State-of-the-Art, New Challenges and Opportunities 1Visakh. P. M., and Maria Jose Martinez Morlanes 1.1 Ultra High Molecular Weight Polyethylene (UHMWPE) for Orthopaedic Devices: Structure/Property Relationships 2 1.2 Stabilization of Irradiated Polyethylene by Introduction of Antioxidants (Vitamin E) 4 1.3 Polyethylene-Based Conducting Polymer Blends and Composites 5 1.4 Polyethylene Composites with Lignocellulosic Material: A Brief Overview 7 1.5 LDH as Nanofillers of Nanocomposite Materials Based on Polyethylene 8 1.6 Ultra High Molecular Weight Polyethylene and its Reinforcement/Oxidative Stability with Carbon Nanotubes in Medical Devices 10 1.7 Montmorillonite Polyethylene Nanocomposites 11 1.8 Characterization Methods for Polyethylene-Based Composites and Nanocomposites 12 2 Ultra High Molecular Weight Polyethylene (UHMWPE) for Orthopaedic Devices: Structure/Property Relationships 21Maurice N Collins, Declan Barron and Colin Birkinshaw 2.1 Introduction - HDPE and UHMWPE 22 2.2 Chemical Structure 23 2.3 Crystallinity and Melting Behaviour 24 2.4 Molecular weight 31 2.5 Mechanical Properties 32 2.6 Sterilisation by Gamma Rays 34 2.7 Conclusion and Future Trends 36 3 Stabilization of Irradiated Polyethylene by Introduction of Antioxidants (Vitamin E) 41Emmanuel Richaud 3.1 Introduction 41 3.2 Types of Antioxidants 42 3.3 Stabilization by Vitamin E 51 3.4 Analysis of the Content of Vitamin E 74 3.5 Conclusions 80 4 Polyethylene-Based Conducting Polymer Blends and Composites 93Sudip Ray, Ashveen Nand and Paul A. Kilmartin 4.1 Introduction 93 4.2 Preparation 95 4.3 Characterization 99 4.4 Properties 106 4.5 Applications 110 4.6 Concluding Remarks 111 5 Polyethylene Composites with Lignocellulosic Material 117Emanuel M. Fernandes, Joao F. Mano, and Rui L. Reis 5.1 Introduction 118 5.2 Materials 119 5.3 Coupling Agents and Fibre Chemical Treatments 126 5.4 Composites Processing and Properties 132 5.5 Industrial Applications of Polyethylene with Lignocellulosic Fibres 142 5.6 Conclusions and Future Trends 145 6 Layered Double Hydroxides as Nanofillers of Composites and Nanocomposite Materials Based on Polyethylene 163V. Rives, F. M. Labajos and M. Herrero 6.1 Introduction 163 6.2 Composites and Nanocomposites with Lamellar Fillers 164 6.3 Layered Double Hydroxides: Structure, Properties and Uses 165 6.4 Polyethylene as a Base of Blend Materials 175 6.5 Strategies of Preparation: Synthesis of Composites and Nanocomposites using Modified LDHs 177 6.6 Preparation of LDH-PE Materials 178 6.7 Characterisation of LDH-PE Materials 181 6.8 Properties of LDH-PE Materials 183 6.9 Uses of LDH-PE Materials 191 6.10 Conclusions and Current Trends of Development of LDH-PE Materials 192 7 Ultra High Molecular Weight Polyethylene and its Reinforcement with Carbon Nanotubes in Medical Devices 201R.M. Guedes, S.Kanagaraj, P.S.R. Sreekanth, Monica Oliveira, and M. Fonseca 7.1 Introduction 202 7.2 UHMWPE for Total Joint Arthroplasty 204 7.3 Biocompatibility of CNTs and UHMWPE-CNT Nanocomposites 207 7.4 Manufacturing Processes of UHMWPE-CNT Nanocomposites 209 7.5 Tribological Behaviour of UHMWPE and UHMWPE-CNT Nanocomposites 216 7.6 Aging of UHMWPE and UHMWPE-CNT Nanocomposites 221 7.7 Characterization of Irradiated UHMWPE and UHMWPEMWCNTs Nanocomposites 224 7.8 Viscoelastic Behavior and Dynamic Characterization using DMA 232 7.9 Conclusion 242 8 Montmorillonite Polyethylene Nanocomposites 257Veronica Marchante and Maribel Beltran 8.1 Introduction 258 8.2 Montmorillonite 258 8.3 Formulations and Processing Methods of OMt PE CPN 267 8.4 Properties of OMt PE CPN 270 8.5 Applications of Clay Polymer Nanocomposites 275 8.6 Future Trends and Challenges 276 9 Characterization Methods for Polyethylene-based Composites and Nanocomposites 281Visakh. P. M., and Maria Jose Martinez Morlanes 9.1 Introduction 281 9.2 Processing PE Composites 282 9.3 Characterization 282 9.4 Conclusions 292 References 293 Index 299

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Book SynopsisTable of ContentsPreface xv 1 Processing and Characterizations: State-of-the-Art and New Challenges 1 Visakh. P. M. 1.1 Membrane: Technology and Chemistry 1 1.2 Characterization of Membranes 3 1.3 Ceramic and Inorganic Polymer Membranes: Preparation, Characterization and Applications 4 1.4 Supramolecular Membranes: Synthesis and Characterizations 5 1.5 Organic Membranes and Polymers to Remove Pollutants 7 1.6 Membranes for CO2 Separation 8 1.7 Polymer Nanomembranes 9 1.8 Liquid Membranes 11 1.9 Recent Progress in Separation Technology Based on Ionic Liquid Membranes 12 1.10 Membrane Distillation 13 1.11 Alginate-based Films and Membranes: Preparation, Characterization and Applications 14 References 15 2 Membrane Technology and Chemistry 27 Manuel Palencia, Alexander Córdoba and Myleidi Vera 2.1 Introduction 27 2.2 Membrane Technology: Fundamental Concepts 28 2.3 Separation Mechanisms 33 2.4 Chemical Nature of Membrane 41 2.5 Surface Treatment of Membranes 42 2.6 Conclusions 48 References 48 3 Characterization of Membranes 55 Derya Y. Koseoglu-Imer, Ismail Koyuncu, Reyhan Sengur-Tasdemir, Serkan Guclu, Recep Kaya, Mehmet Emin Pasaoglu and Turker Turken 3.1 Introduction 56 3.2 Physical Methods for Characterizing Pore Size of Membrane 56 3.3 Membrane Chemical Structure 67 3.4 Conclusions 85 References 85 4 Ceramic and Inorganic Polymer Membranes: Preparation, Characterization and Applications 89 Chiam-Wen Liew and S. Ramesh 4.1 Introduction 90 4.2 Recent Developments in Filler-doped Polymer Electrolytes 95 4.3 Methodology 105 4.4 Results and Discussion 109 4.5 Conclusions 127 Acknowledgment 128 References 128 5 Supramolecular Membranes: Synthesis and Characterizations 137 Cher Hon Lau, Matthew Hill and Kristina Konstas 5.1 Overview 138 5.2 Supramolecular Materials 138 5.3 Supramolecular Membranes 157 5.4 Membrane Fabrication Using Supramolecular Chemistry 170 5.5 Conclusions 184 References 186 6 Organic Membranes and Polymers for the Removal of Pollutants 203 Bernabé L. Rivas, Julio Sánchez and Manuel Palencia 6.1 Membranes: Fundamental Aspects 204 6.2 Liquid-phase Polymer-based Retention (LPR) 212 6.3 Applications for Removal of Specific Pollutants 216 6.4 Future Perspectives 228 6.5 Conclusions 228 Acknowledgments 228 References 228 7 Membranes for CO2 Separation 237 Abedalkhader Alkhouzaam, Majeda Khraisheh, Mert Atilhan, Shaheen A. Al-Muhtaseb and Syed Javaid Zaidi 7.1 Introduction 238 7.2 Fundamentals of Membrane Gas Separation 239 7.3 Polymeric Membranes for CO2 Separation 245 7.4 Mixed Matrix Membranes 258 7.5 Supported Ionic Liquid Membranes (SILMs) for CO2 Separation 263 7.6 Conclusion 278 7.7 Overall Comparison and Future Outlook 279 Abbreviations 282 References 285 8 Polymer Nanomembranes 293 Giuseppe Firpo and Ugo Valbusa 8.1 Introduction 293 8.2 Materials 294 8.3 Nanomembrane Fabrication 298 8.4 Characterization 304 8.5 Applications 310 References 316 9 Liquid Membranes 329 Jiangnan Shen, Lijing Zhu, Lixin Xue and Congjie Gao 9.1 Introduction 329 9.2 Most Recent Developments 330 9.3 Liquid Membranes Based Separation Processes 330 9.4 Conclusion 379 References 379 10 Recent Progress in Separation Technology Based on Ionic Liquid Membranes 391 M.J. Salar-García, V.M. Ortiz-Martínez, A. Pérez de los Ríos and F.J. Hernández-Fernández 10.1 Introduction 392 10.2 Ionic Liquid Properties 393 10.3 Bulk Ionic Liquid Membranes 395 10.4 Emulsified Ionic Liquid Membranes 397 10.5 Immobilized Ionic Liquid Membranes 400 10.6 Green Aspect of Ionic Liquids 410 10.7 Conclusions 411 Acknowledgments 411 References 412 11 Membrane Distillation 419 Mohammadali Baghbanzadeh, Christopher Q. Lan, Dipak Rana and Takeshi Matsuura 11.1 Introduction 419 11.2 Applications of Membrane Distillation Technology 420 11.3 Different Kinds of Membrane Distillation Configurations 422 11.4 Distillation Membranes 432 11.5 Transport Phenomena in MD 439 11.6 Conclusion 450 References 450 12 Alginate-based Films and Membranes: Preparation, Characterization and Applications 457 Jiwei Li and Jinmei He 12.1 Introduction 457 12.2 Recent Development 459 12.3 Applications 468 12.4 Conclusion 473 References 474 Index 491

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Book SynopsisThe 2nd volume on applications with discuss the various aspects of state-of-the-art, new challenges and opportunities for gas and vapor separation of polymer membranes, membranes for wastewater treatment, polymer electrolyte membranes and methanol fuel cells, polymer membranes for water desalination, optical, electrochemical and anion/polyanion sensors, polymeric pervaporation membranes, organic-organic separation, biopolymer electrolytes for energy devices, carbon nanoparticles for pervaporation polymeric membranes, and mixed matrix membranes for nanofiltration application.Table of ContentsPreface xvii 1 Nanostructured Polymer Membranes: Applications, State-of-the-Art, New Challenges and Opportunities 1 Visakh. P. M 1.1 Membranes: Technology and Applications 1 1.2 Polymer Membranes: Gas and Vapor Separation 3 1.3 Membranes for Wastewater Treatment 4 1.4 Polymer Electrolyte Membrane and Methanol Fuel Cell 5 1.5 Polymer Membranes for Water Desalination and Treatment 6 1.6 Biopolymer Electrolytes for Energy Devices 7 1.7 Phosphoric Acid-Doped Polybenzimidazole Membranes 9 1.8 Natural Nanofibers in Polymer Membranes for Energy Applications 10 1.9 Potential of Carbon Nanoparticles for Pervaporation Polymeric Membranes 14 1.10 Mixed Matrix Membranes for Nanofiltration Application 16 1.11 Fundamentals, Applications and Future Prospects of Nanofiltration Membrane Technique 18 References 19 2 Membranes: Technology and Applications 27 Yang Liu and Guibin Wang 2.1 Introduction 27 2.2 Reverse Osmosis Process 37 2.3 Ultrafiltration Process 50 2.4 Pervaporation Process 59 2.5 Microfiltration Process 65 2.6 Coupled and Facilitated Transport 69 References 84 3 Polymeric Membranes for Gas and Vapor Separations 89 Seyed Saeid Hosseini and Sara Najari 3.1 Introduction 89 3.2 Significance and Prominent Industrial Applications 91 3.3 Fundamentals and Transport of Gases in Polymeric Membranes 100 3.4 Polymeric Membrane Materials for Gas and Vapor Separations 112 3.5 Strategies for Tuning the Transport in Polymeric Membranes through Molecular Design and Architecture 128 3.6 Process Modeling and Simulation 132 3.7 Challenges and Future Directions 141 3.8 Concluding Remarks 144 References 144 4 Membranes for Wastewater Treatment 159 Alireza Zirehpour and Ahmad Rahimpour 4.1 Introduction 160 4.2 Membrane Theory 161 4.3 Membrane Separation Techniques in Industry 168 4.4 Membrane Operations in Wastewater Management 178 4.5 Existing Membrane Processes 185 4.6 Industrial Development of Membrane Modules 194 4.7 Conclusion 198 References 198 5 Polymer Electrolyte Membrane and Methanol Fuel Cell 209 Kilsung Kwon and Daejoong Kim 5.1 Introduction 209 5.2 Polymer Electrolyte Membrane Fuel Cells (PEMFCs) 212 5.3 Direct Methanol Fuel Cells (DMFCs) 228 5.4 Principle and Working Process of PEMFCs 232 5.5 Principle and Working Process of DMFCs 236 5.6 Modeling and Theory of Polymer Electrolyte Membrane Fuel Cells 241 5.7 Conclusion 243 References 243 6 Polymer Membranes for Water Desalination and Treatment 251 Tânia L. S. Silva, Sergio Morales-Torres, José L. Figueiredo and Adrián M. T. Silva 6.1 Introduction 252 6.2 Polymer Membranes Used in Distillation 253 6.3 Membrane Distillation 256 6.4 Desalination Driven by MD Systems 265 6.5 MD Hybrid Systems for Water Desalination and Treatment 272 6.6 Conclusions 275 Acknowledgments 275 References 276 7 Polymeric Pervaporation Membranes: Organic-Organic Separation 287 Francesco Galiano, Francesco Falbo and Alberto Figoli 7.1 General Introduction on Pervaporation 287 7.2 Brief History of Pervaporation 290 7.3 Polymeric Materials for Organic-Organic Separation – General Requirements 291 7.4 Pervaporation Case Studies for Organic-Organic Separation 298 7.5 Conclusions and Future Directions 303 References 303 8 Biopolymer Electrolytes for Energy Devices 311 Tan Winie1 and A. K. Arof 8.1 Introduction 312 8.2 Chitosan-Based Electrolyte Membranes 312 8.3 Methyl Cellulose-based Electrolyte Membranes 315 8.4 Biopolymer Electrolytes in Lithium Polymer Batteries 317 8.5 Biopolymer Electrolytes in Supercapacitors 322 8.6 Polymer Electrolytes in Fuel Cells 328 8.7 Biopolymer Electrolytes in Dye-Sensitized Solar Cells (DSSCs) 332 8.8 Conclusions 344 Acknowledgments 346 References 346 9 Phosphoric Acid-Doped Polybenzimidazole Membranes: A Promising Electrolyte Membrane for High Temperature PEMFC 357 S. R. Dhanushkodi, M. W.Fowler, M. D. Pritzker and W. Merida 9.1 Introduction 357 9.2 Synthesis of PBI 362 9.3 Characterization of PBI 363 9.4 Research Needs and Conclusions 370 Table of Abbreviations 373 References 374 10 Natural Nanofibers in Polymer Membranes for Energy Applications 379 Annalisa Chiappone 10.1 Introduction 379 10.2 Natural Fibers 380 10.2.1 Cellulose and Chitin Structures 381 10.3 Polymer Nanocomposite Membranes Based on Natural Fibers: Production, Properties and General Applications 386 10.4 Applications of Natural Fibers Nanocomposite Membranes in the Energy Field 393 10.5 Conclusions 402 References 403 11 Potential Interests of Carbon Nanoparticles for Pervaporation Polymeric Membranes 413 Anastasia V. Penkova and Denis Roizard 11.1 Introduction 413 11.2 Principle of Permeation 415 11.3 Current Requirements for Pervaporation Membranes 418 11.4 Performances of Nanocomposite Membranes: From Membrane Preparations to Enhanced Properties with Carbon Nanoparticles 420 11.5 Impact of the Insertion of Carbon Particles in Pervaporation Membranes 422 11.6 Pervaporation Membranes 423 11.7 Pervaporation with the Use of MMM Containing Pristine Carbon Particles 424 11.8 Pervaporation with the Use of MMM Containing Functionalized Carbon Particles 427 11.9 Conclusion 434 Acknowledgment 435 References 435 12 Mixed Matrix Membranes for Nanofiltraion Application 441 Vahid Vatanpour, Mahdie Safarpour and Alireza Khataee 12.1 Introduction 442 12.2 Nanofiltration Process: History and Principles 443 12.3 Mixed Matrix Nanofiltration Membranes 444 12.4 Applications of Mixed Matrix Nanofiltration Membranes 468 12.5 Conclusion 469 Acknowledgment 470 List of Abbreviations 470 References 471 13 Fundamentals, Applications and Future Prospects of Nanofiltration Membrane Technique 477 Siddhartha Moulik, Shaik Nazia and S. Sridhar 13.1 Introduction 478 13.2 Membrane Synthesis 483 13.3 Membrane Characterization 485 13.4 Equations for Calculation of Operating Parameters 487 13.5 Effect of Feed Pressure on Process Flux 488 13.6 Optimization of NF Process Using Computation Fluid Dynamics (CFD) 490 13.7 Applications of NF in Societal Development and Industrial Progress 501 13.8 Economics of NF Process for Groundwater Purification 510 13.9 Conclusions 514 References 515 Index 519

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Book SynopsisTable of ContentsContributors xv Foreword xvii Preface xix 1 Introduction to Biomanufacturing 1Mark F. Witcher 1.1 Introduction 1 1.2 The Basics Constituents of Biopharmaceuticals 2 1.2.1 Proteins 3 1.2.2 Nucleic Acids (DNA and RNA) 5 1.2.3 Cells 6 1.3 Enterprise Element #1—Manufacturing Processes 8 1.3.1 Process—Unit Operations 8 1.3.2 Upstream Processes—Inoculum through Production Bioreactor 9 1.3.3 Upstream Processes—Harvest and Recovery 12 1.3.3.1 Normal Filtration 12 1.3.3.2 Centrifuge 13 1.3.3.3 Cell Disruption 13 1.3.4 Downstream Processes 13 1.3.4.1 Viral Clearance 14 1.3.4.2 Tangential Flow Filtration 15 1.3.4.3 Chromatography 16 1.3.5 Process Performance and Control 19 1.3.6 Process—Equipment 22 1.3.7 Process—Materials 23 1.4 Enterprise Element #2—Manufacturing Facility 23 1.4.1 Facility—Layout 23 1.4.2 Facility—Environment 25 1.4.3 Clean Rooms/CNC Spaces 25 1.4.4 HVAC—Heating Ventilation and Air-Conditioning 26 1.4.5 Surfaces 30 1.4.6 Facility—Utilities Systems 30 1.4.7 Facility—Control Systems 31 1.5 Enterprise Element #3—Manufacturing Infrastructure 31 1.5.1 Infrastructure—People (Operating Staff) 32 1.5.2 Infrastructure—Enterprise Practices and Procedures 32 1.6 Controlling the Manufacturing Enterprise 33 1.7 Summary 35 References 36 2 Product–Process–Facility Relationship 39Jeffery Odum 2.1 Introduction 39 2.2 The Characteristics of Biological Therapeutic Products 40 2.3 Understanding the Attributes 42 2.3.1 Product Quality Attributes 44 2.3.2 Process Parameters 44 2.3.3 Facility Attributes 45 2.4 Factors that Impact Facility Design 46 2.4.1 Facility Types 47 2.4.1.1 Product Development Facilities 47 2.4.1.2 Pilot/Clinical 49 2.4.1.3 Commercial Manufacturing 54 2.4.2 Comparisons of the Facility Types 54 References 54 3 Regulatory Considerations of Biomanufacturing Facilities 55Kip Priesmeyer 3.1 Introduction 55 3.2 Regulatory “Uncertainty,” A Two-Way Street 56 3.3 Design with the Patient in Mind: Assess the Patient, Product, Process, and Plant 58 3.4 Laws, Regulations, and Guidelines: Historical Background 60 3.5 Global Guidance Documents 64 3.6 Quality Systems and Risk Management 66 3.7 Product Changeover and Regulatory Assessment of Cleaning Validation 70 3.8 Control Strategy 74 3.9 Contract Manufacturing Organizations 77 3.10 FDA Inspections of Biopharm Facilities and Regulators’ Priorities 80 3.11 Regulatory Meetings 84 3.12 Conclusion 85 References 88 4 Biopharmaceutical Facility Design and Validation 91Jeffery Odum 4.1 Introduction 91 4.2 Designing for Compliance 92 4.2.1 Facility Considerations 93 4.2.2 Product–Process–Facility Integration 94 4.2.3 The Role of Quality by Design 94 4.3 Risk Management 102 4.4 Qualification/Verification 105 4.5 Process Validation 110 4.6 List of Abbreviations 113 References 115 5 Closed Systems in Bioprocessing 117Jeffery Odum 5.1 Introduction 117 5.2 Definition of Closed Systems 117 5.3 Closed System Design 119 5.4 Impact on Facility Design 121 5.5 Impact on Operations 123 5.6 Summary 127 References 127 6 Aseptic Manufacturing Considerations for Biomanufacturing Facility Design 129Jeffery Odum, Hartmut Schaz, and Larry Pressley 6.1 Introduction 129 6.2 The Relationship to Biological Products 130 6.3 Process Attributes—Product Protection 130 6.3.1 System Closure 131 6.3.2 Segregation Strategy 133 6.4 Facility Design 134 6.5 Critical Area 137 References 141 7 Facility Control of Microorganisms: Containment and Contamination 143Jonathan Crane 7.1 Introduction 143 7.2 Design Principles for Controlling Microorganisms 144 7.2.1 Planning Concepts 145 7.2.2 Physical Barriers 145 7.2.3 Engineering Systems 146 7.2.4 Containment and Isolation Equipment 150 7.2.5 Design to Support Operational Protocols 151 7.3 Controlling Viable Environmental Particulates 151 7.4 Reducing the Transport of Mold into the Bioprocess Facility 153 7.4.1 Environmental Zoning 153 7.4.2 Filtration of Molds and Mold Spores from Incoming Air 155 7.5 Reducing Mold Sources within the Bioprocess Facility 156 7.5.1 Cleaning and Decontamination 157 7.6 Biocontainment: An Overlay to Process Design 157 7.7 The Biocontainment Regulatory Environment 159 7.7.1 Laboratory-Scale Use and Use in Animal Models of Disease 160 7.7.2 Large-Scale Use of Pathogens 161 7.7.3 Animal and Plant Pathogens 162 7.7.4 Genetically Modified Organisms (GMO) and Synthesized Organisms 163 7.7.5 Toxins 163 7.7.6 Allergens and Biologically Active Products 164 7.7.7 Biosecurity 164 7.8 Principles of Biosafety 165 7.8.1 Risk Groups 165 7.8.2 Biosafety Levels 165 7.9 Principles of Biocontainment Facility Design 167 7.9.1 Risk Assessment 168 7.9.2 Primary Containment 168 7.9.3 Secondary Containment 169 7.9.4 Impact of Scale and Process 170 7.10 Design for the Entire Process 171 7.10.1 Upstream Process Facilities 172 7.10.2 Downstream Process Facilities 173 7.10.3 Fill and Finish Facilities 173 7.10.4 Quality Control Laboratory Facilities 173 7.10.5 Cross-contamination “Live” to “Nonlive” 173 7.11 Conclusion 173 References 174 Further Reading 176 8 Process-Based Laboratory Design 177Henriette Schubert and Flemming K. Nielsen 8.1 Introduction 177 8.2 Areas of Application/Scope 177 8.3 Translation of Process Elements into Laboratory Architecture 179 8.4 Key Steps in Planning Approach and Methodology 180 8.4.1 Laboratory Planning Process 180 8.4.1.1 Project Initiation (Analyze Data) 181 8.4.1.2 Conceptual Design (Develop Concepts) 181 8.4.1.3 Basic Design and Detailed Design (Develop Solutions) 181 8.4.2 Creating an Informed Basis for Design 182 8.4.2.1 Mapping of Design Drivers and Project Targets 183 8.4.2.2 Designing for the Desired Laboratory Work Culture 185 8.4.2.3 Risk Assessment (GMP, Biocontainment/High Potent Product Containment) 188 8.4.2.4 Operational Workflow Mapping and Visual Planning 193 8.4.2.5 Functional Adjacency Analysis (Function/Relation) 195 8.4.2.6 Laboratory Typologies as a Planning Tool 197 8.5 Laboratory Concept Development 200 8.5.1 Planning Considerations for Laboratory Concepts 200 8.5.1.1 Area Distribution 200 8.5.1.2 Laboratory Concepts 201 8.5.1.3 Capacity Considerations 201 8.5.1.4 Translating Strategic Project Drivers into Laboratory Concepts 202 8.5.1.5 Generic Versus Tailor-Made/Specialized Laboratory Concepts 203 8.5.1.6 Typical Objectives for Laboratory Types (R&D, QC) 204 8.5.1.7 Laboratory Planning Modules and Floor Height 206 8.5.2 Mechanical Considerations 208 8.6 SHE Considerations 209 8.7 Glossary 210 8.8 List of Abbreviations 210 References 211 9 Case Study: Pharmaceutical Pilot Plant Design and Operation 213Beth H. Junker 9.1 Introduction 213 9.2 Operational Concepts and Processing Requirements 215 9.3 Design 217 9.3.1 Process Equipment 219 9.3.2 Utilities 223 9.3.2.1 Product Contact 224 9.3.2.2 Nonproduct Contact 227 9.3.2.3 HVAC 228 9.3.3 Containment 230 9.3.3.1 Product Protection 231 9.3.3.2 Environmental Protection 231 9.3.3.3 Personnel Protection 232 9.3.4 Instrumentation 232 9.3.5 Automation and Control 233 9.3.6 Data Acquisition and Archiving 235 9.3.7 Warehousing 236 9.3.8 Back-Up Systems/Redundancy 237 9.3.9 Future Expansion/Modification 237 9.4 Operation 238 9.4.1 Maintenance 238 9.4.1.1 Preventative 238 9.4.1.2 Ongoing 240 9.4.1.3 Calibrations 240 9.4.1.4 Modifications/Change Control 241 9.4.2 Staffing 242 9.4.3 Laboratory Support 243 9.4.4 Standard Operating Procedures (SOPs) 243 9.4.5 Safety 247 9.4.6 Training 249 9.4.7 Validation 250 9.4.8 Facility Records and Manufacturing Execution Systems (MES) 251 References 253 10 Addressing Sustainability in Biomanufacturing Facility Design 259Josh Capparella, Samuel Colucci, Daniel Conner, Robert Dick, and Amanda Weko 10.1 Introduction 259 10.1.1 Economics of Sustainability 261 10.1.2 Energy Benchmarking in the Biopharmaceutical Industry 261 10.1.3 Integrating Sustainability into the Design Process 261 10.1.3.1 Building Sustainability into the Process Early 261 10.1.3.2 Building Information Modeling 262 10.1.3.3 Integrated Utilities Approach 262 10.1.4 Sustainable Building Benchmarking 263 10.1.4.1 Commercial Building Benchmarking 263 10.1.4.2 Biopharmaceutical Building Benchmarking 265 10.1.4.3 Variations in Benchmarking Data 266 10.1.4.4 Making a Meaningful Impact to Facility Energy Reductions 267 10.1.4.5 Energy Efficiency: Current Trends 268 10.1.5 Cost of Utilities 269 10.1.6 Is Net Zero a Possibility? 271 10.1.7 Process Drives the Design 272 10.1.8 Risk-Based Approach to Sustainability 272 10.1.9 Risk in a Closed Process 273 10.2 Process Architecture 273 10.2.1 Process Technology Impact on Footprint 273 10.2.2 Tech Transfer and Scale Up 274 10.2.3 Water 276 10.3 Water and Water Treatment 276 10.3.1 Incoming City Water 277 10.3.2 Filtration and Softening 277 10.3.3 Deionization and Reverse Osmosis 278 10.3.4 Water for Injection (WFI) 279 10.3.4.1 Ambient, Intermediate, and Hot WFI Requirements 279 10.3.5 Clean Steam 279 10.3.6 Black Utilities 280 10.3.7 Wastewater Treatment 280 10.4 Energy Efficiency 281 10.4.1 Building Envelope and Materials 281 10.4.2 Heating, Ventilation, and Air Conditioning (HVAC) 282 10.4.2.1 Once-Through HVAC Versus Recirculation 283 10.4.2.2 Filtration 283 10.4.2.3 Primary–Secondary Air 283 10.4.2.4 Setback Strategies 283 10.4.3 Chilled Water 285 10.4.3.1 Chilled Water and the HVAC System 286 10.4.3.2 Chilled Water Generation 286 10.4.3.3 Chilled Water Analysis and Design 286 10.4.3.4 Free Cooling Opportunities 288 10.4.3.5 Cooling Tower Design 289 10.4.4 Steam 289 10.4.4.1 Steam Optimization 289 10.4.5 Compressed Air 291 10.4.5.1 Air- and Water-Cooled Air Compressors 293 10.4.5.2 Drier Technology 293 10.4.6 Nitrogen 294 10.4.7 Retro Commissioning 294 10.4.8 Maintenance and Operations Best Practices 297 10.5 Conclusion 300 Acknowledgments 301 References 301 11 Technology’s Impact on the Biomanufacturing Facility of the Future 305Jeffery Odum and Mark F. Witcher 11.1 Introduction 305 11.2 The Enabling Technologies 307 11.2.1 Process Platform Improvements 307 11.2.2 Single-Use Technology 308 11.2.3 Process Automation 311 11.3 Elements of a Biomanufacturing Enterprise 311 11.4 Evolution of the Facility of the Future 313 11.5 The Future—Summary and Conclusions 320 References 321 Glossary 323 Index 329

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Book SynopsisThis volume will be summarized on the basis of the topics of Ionic Liquids in the form of chapters and sections. It would be emphasized on the synthesis of ILs of different types, and stabilization of amphiphilic self-assemblies in conventional and newly developed ILs to reveal formulation, physicochemical properties, microstructures, internal dynamics, thermodynamics as well as new possible applications. It covers: Topics of ionic liquid assisted micelles and microemulsions in relation to their fundamental characteristics and theories Development bio-ionic liquids or greener, environment-friendly solvents, and manifold interesting and promising applications of ionic liquid based micelles and micremulsions Table of ContentsContributors vii Foreword xiii Preface xvii 1. Ionic Liquids Modify the AOT Interfacial Curvature and Self]Assembly 1Sergio Murgia, Sandrina Lampis, Marianna Mamusa, and Gerardo Palazzo 2. Characterization of Self]Assembled Amphiphiles in Ionic Liquids 23Lang G. Chen, Stephen H. Strassburg, and Harry Bermudez 3. Self]Assembly of Nonionic Surfactants in Room]Temperature Ionic Liquids 47Kenichi Sakai, Takeshi Misono, Masahiko Abe, and Hideki Sakai 4. Ionic Liquid]Based Surfactants: Synthesis, Molecular Structure, Micellar Properties and Applications 63Paula D. Galgano and Omar A. El Seoud 5. Ionic Liquids in Bulk and at an Interface: Self]Aggregation, Interfacial Tension, and Adsorption 101Mohammad Tariq, Karina Shimizu, José N. Canongia Lopes, Benilde Saramago, and Luís Paulo N. Rebelo 6. Aggregation Behavior of Ionic Liquid]Based Gemini Surfactants and Their Interaction with Biomacromolecules 127Ting Zhou and Guiying Xu 7. Fluorescence Studies of the Microenvironments of the Morpholinium Room-Temperature Ionic Liquids 151Dinesh Chandra Khara, Kotni Santhosh, and Anunay Samanta 8. Self]Assembly of Surface]Active Ionic Liquids in Aqueous Medium 175K. Srinivasa Rao, Pankaj Bharmoria, Tushar J. Trivedi, and Arvind Kumar 9. Effect of a Surface]Active Lonic Liquid on Calixarenes 193Shubha Pandey, Shruti Trivedi, Pramod S. Pandey, Siddharth Pandey, and Sandeep K. Mishra 10. Ionic Liquids in Colloidal Regime 207Indrajyoti Mukherjee and Satya P. Moulik 11. Nanostructures of Amphiphiles and Microemulsions in Room]Temperature Ionic Liquids 239Ahmed Mourchid 12. Microemulsions with ionic liquids 253Joachim Koetz 13. Properties of Ionic Liquid]Based Microemulsions 261Maria Figueira]González, Luis García]Río, Mercedes Parajó, and Pedro Rodríguez]Dafonte 14. Ionic Liquids in Soft Confinement: Effect of Reverse Micelle Interfaces on the Entrapped Ionic Liquid Structure 283Ruben Dario Falcone, N. Mariano Correa, Juana J. Silber, and Nancy E. Levinger 15. Designing a New Strategy for the Formation of IL]In]Oil Microemulsions Containing Double Chain Surface]Active Ionic Liquid 303Vishal Govind Rao, Chiranjib Banerjee, Surajit Ghosh, Sarthak Mandal, and Nilmoni Sarkar 16. Ionic Liquid]Based Microemulsions 325Jianling Zhang 17. Ionic Liquid]Based Nonaqueous Microemulsion 343Qilong Ren, Qiwei Yang, Baogen Su, Zhiguo Zhang, Zongbi Bao, and Huabin Xing 18. Ionic Liquid Microemulsions and Applications 359Xue Qin An and Jun Shen 19. Ionic Liquid]In]Oil Microemulsions 375Debostuti Ghosh Dastidar and Sanjib Senapati 20. Recent Advances in Bioionic Liquids and Biocompatible Ionic Liquid]Based Microemulsions 397Kaushik Kundu, Bidyut K. Paul, Soumik Bardhan, and Swapan K. Saha 21. Density Prediction of Ternary Mixtures of Ethanol + Water + Ionic Liquid Using Backpropagation Artificial Neural Networks 447J. Morales, O. A. Moldes, M. A. Iglesias]Otero, J. C. Mejuto, G. Astray, and A. Cid 22. Effect of Ionic Liquids on Catalytic Properties and Structure of Biocatalysts 459Maria H. Katsoura, Athena A. Papadopoulou, Angeliki C. Polydera, and Haralampos Stamatis 23. Analytical Applications of Ionic Liquid]Based Surfactants in Separation Science 475María J. Trujillo]Rodríguez, Providencia González]Hernández, and Verónica Pino 24. Ionic Liquids: Surfactant Agents for Layered Silicates 503Sébastien Livi, Jean]François Gérard, and Jannick Duchet]Rumeau 25. Deep Eutectic Solvents as a New Reaction Medium for Biotransformations 517Zhen Yang and Qing Wen Index 533

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Book SynopsisThe two chapters in Volume 83 describe reactions that represent two major (and growing) franchises in the Organic Reactions series, namely, transition metal catalyzed cross-coupling reactions and multicomponent reactions. These two processes not only have a rich history in synthetic organic chemistry, but also represent some of the most commonly employed transformations in the modern practice of molecule construction. The first chapter authored by Eiichi Nakamura, Takuji Hatakeyama, Shingo Ito, Kentaro Ishizuka, Laurean Ilies, and Masaharu Nakamura describes one of the most exiting advances in the field of transition metal catalyzed cross-coupling reactions: the use of iron catalysts. The second chapter authored by Stephen G. Pyne and Minyan Tang describes the latest in a long line of multicomponent reactions published in this series: the boronic acid Mannich reaction, sometimes called the Petasis reaction.Table of ContentsCHAPTER PAGE 1. IRON-CATALYZED CROSS-COUPLING REACTIONS Eiichi Nakamura, Takuji Hatakeyama, Shingo Ito, Kentaro Ishizuka, Lauren Ilies, and Masaharu Nakamura 1 2. THE BORONIC ACID MANNICH REACTION Stephen G. Pyne and Minyan Tang 211 CUMULATIVE CHAPTER TITLES BY VOLUME 499 AUTHOR INDEX, VOLUMES 1–83 515 CHAPTER AND TOPIC INDEX, VOLUMES 1–83 521

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Book SynopsisOffers an overview of energy management for the process industries. This book provides an overall approach to energy management and places the technical issues that drive energy efficiency in context. It combines the perspectives of freewheeling consultants and corporate insiders.Trade Review"This book is a “go-to” source for industrial energy management programmes." (Heat Processing, 1 April 2015)Table of ContentsForeword ix by The Honorable Charles D. McConnell Preface xi Acknowledgments xv Contributors xvii Units of Measure xix Section 1 Energy Management Programs 1 1 Energy Management in Practice 3 Beth P. Jones 2 The Dow chemical Company: Energy Management Case Study 25 Joe A. Almaguer 3 Eastman Chemical’s Energy Management Program: When Good is Not Enough 37 Sharon L. Nolen 4 General Mills’ Energy Management Success Story 48 Graham Thorsteinson 5 Energy Benchmarking 56 Mark Eggleston 6 Energy Management Standards 66 Kathey Ferland, Paul E. Scheihing, and Graziella F. Siciliano 7 Protecting The Environment and Influencing Energy Performance Within Process Industries 81 Elizabeth Dutrow Section 2 Energy Management Technologies 93 8 The Technologies of Industrial Energy Efficiency 95 Alan P. Rossiter Equipment 105 9 Energy Efficiency in Furnaces and Boilers 107 Bala S. Devakottai 10 Enhanced Heat Transfer and Energy Efficiency 128 Thomas Lestina 11 Heat Exchanger Cleaning Methods 139 Joe L. Davis 12 Monitoring of Heat Exchanger Fouling and Cleaning Analysis 143 Bruce L. Pretty and Celestina (Tina) Akinradewo 13 Successful Implementation of a Sustainable Steam Trap Management Program 164 Jonathan P. Walter and James R. Risko 14 Managing Steam Leaks 179 Alan P. Rossiter 15 Rotating Equipment: Centrifugal Pumps and Fans 186 Glenn T. Cunningham 16 Industrial Insulation 207 Mike Carlson Utility Systems 217 17 Heat, Power, and The Price of Steam 219 Alan P. Rossiter and Joe L. Davis 18 Balancing Steam Headers and Managing Steam/Power System Operations 230 Alan P. Rossiter and Ven V. Venkatesan 19 Real-Time Optimization of Steam and Power Systems 242 R. Tyler Reitmeier 20 Fuel Gas Management and Energy Efficiency in Oil Refineries 251 Joe L. Davis 21 Refrigeration, Chillers, and Cooling water 260 William (Bill) Turpish 22 Compressed Air System Efficiency 277 Joe Ghislain 23 Lighting Systems 290 Bruce Bremer 24 Heating, Ventilation, and Air-Conditioning Systems 300 Bruce Bremer Process 311 25 Identifying Process Improvements For Energy Efficiency 313 Alan P. Rossiter and Joe L. Davis 26 Pinch Analysis and Process Heat Integration 326 Alan P. Rossiter 27 Energy Management Key Performance Indicators (EnPIs) and Energy Dashboards 349 Jon S. Towslee Index 361

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Book SynopsisServing as a practical handbook about ADMET for drug therapy, this book presents effective technologies, methods, applications, data interpretation, and decision-making tactics for pharmaceutical and preclinical scientists. Chapters cover case studies and in vivo, in vitro, and computational tools for drug discovery and development, with new translational approaches to clinical drug investigations in various human populations. Illustrates ADME properties, from bedside to bench and bench to bedside, for the design of safe and effective medicine in human populations Provides examples that demonstrate the integration of in vitro, in vivo, and in silico data to address human PKPD and TKTD and help determine the proper therapeutic dosage Presents successful tools for evaluating drugs and covers current translational ADMET with regulatory guidelines Offers a hands-on manual for researchers and scientists to design and execute in vitro, in silico, preclinicTable of ContentsContributors xv Preface xvii Acknowledgement xxi 1 Translational Concept and Determination of Drug Absorption 1 1.1 Drug Absorption, Mechanism, and its Impact on Drug Bioavailability, Drug Disposition, and Drug Safety 1 1.1.1 Drug Absorption and Oral Bioavailability 2 1.1.2 Contribution of Intestinal Drug Transporters and Drug-Metabolizing Enzymes on Extent of Absorption and Mechanism 4 1.1.2.1 Intestinal Transporters 4 1.1.2.2 The Impact of Intestinal Metabolism on Drug Absorption 8 1.2 Effect of Physiochemical Property–Related Factors on Drug Absorption 9 1.2.1 Lipophilicity, Solubility and Dissolution, and Permeability 9 1.2.1.1 Lipophilicity 9 1.2.1.2 Solubility 11 1.2.1.3 Permeability 12 1.3 Effect of GI-Physiological Factors and Patient Condition on Drug Absorption 14 1.3.1 Effect of pH, Intestinal Surface Area, Gastric Emptying, Transient Time, and Bile Acid 14 1.3.1.1 Effect of pH and Surface Area 14 1.3.1.2 Effect of Gastric Emptying and Intestinal Transit Time 17 1.3.1.3 Effect of Bile and Bile Salts 17 1.3.2 Impact of Age and Disease State on Drug Absorption 18 1.3.2.1 Drug Absorption in Pediatric Populations 18 1.3.2.2 Drug Absorption in Disease State 19 1.4 Effect of Food and Formulation on Drug Absorption 20 1.4.1 Effect of Food 20 1.4.2 Formulation Effect 21 1.4.3 The BCS in Relation to Intestinal Absorption 22 1.5 Translational Approaches to Determine Drug Absorption in Clinical Studies 24 1.5.1 Cellular Intestinal Model 24 1.5.2 In Vitro Artificial Membrane 24 1.5.3 Non–In Vitro Models: In Situ and In Vivo 25 References 27 2 Distribution: Principle, Methods, and Applications 37 2.1 Introduction: Drug Distribution in Relation to Drug Disposition in Humans 37 2.2 Influence of Drug-Related Physiochemical Factors on Drug Distribution 39 2.3 Influence of Physiological Factors on Drug Distribution 42 2.3.1 Effect of BodyWater Content, Perfusion, and Diffusion on Drug Distribution 43 2.3.1.1 Effect of Body Water 43 2.3.1.2 Effect of Perfusion and Diffusion on Drug Distribution 44 2.4 Plasma Protein Binding 45 2.4.1 Effect of Biomedical Conditions: Disease State and Pregnancy 45 2.4.2 Protein Binding as a Function of Age 46 2.5 Role of Drug Transporters in Drug Distribution 47 2.5.1 Drug Distribution as a Function of Efflux Drug Transporters 48 2.6 Translational Methods and Approaches in Determining Drug Distribution 49 2.6.1 In Vitro Methods for Determination of Protein Binding 49 2.6.2 In Vivo Protein Binding Studies in Preclinical Animals and Humans 51 2.6.2.1 Using Radiolabeled Drugs 51 2.6.2.2 Applying Advanced Translational Tools for Determining Drug Distribution in Humans 52 2.6.3 Assess Drug Distribution from Transporter Studies 53 2.6.3.1 Use of Membrane Vesicles 53 2.6.3.2 Use Cultured-Cell Based Assay 53 2.7 Impact of Drug Distribution in Drug Disposition DDI in Clinic 55 References 58 3 Metabolism: Principle, Methods, and Applications 63 3.1 Introduction: An Overview on Drug Metabolism in Relation to Clearance—Mediated by Phase I, Phase II, and Phase III Drug-Metabolizing Enzymes 63 3.2 Common Phase I, II, and III Drug Metabolism Reactions 69 3.2.1 Phase I Drug Metabolism 69 3.2.1.1 Oxidation Reaction 70 3.2.2 Phase II Conjugation Biotransformation Reactions 71 3.2.2.1 UDP-Glucuronosyltransferase (UGT) 71 3.2.2.2 Other Conjugation Reactions: Sulfonyltransferase, Glutathione-S-Transferases, Methyl Transferases, and N-Acetyl Transferases 75 3.2.3 Phase III Metabolism 77 3.2.4 Localization of Drug Metabolism in Organ Cells 78 3.3 Metabolic Clearance as a Critical Factor Influencing Drug Action and Safety 78 3.3.1 Effect of Physiological Factors on Drug Metabolism-Mediated Drug Clearance 80 3.3.1.1 Protein Binding 81 3.3.1.2 Hepatic Blood Flow (QH) 82 3.3.1.3 Liver Size Relative to Body Weight 82 3.3.1.4 Milligram Microsomal Protein per Gram of Liver 82 3.3.2 Role of Drug Transporters 82 3.3.3 Effect of Age on Drug Metabolism and Clearance 84 3.3.4 Effect of Hormones on Metabolic Clearance and Gender Difference in Drug Metabolism 86 3.3.5 Effects of Disease on Drug Metabolism 86 3.3.6 Genetic Polymorphism and Ethnic Variability Effect on Metabolic Clearance 87 3.4 Species Differences in Drug Metabolism 89 3.5 Translational Technologies and Methodologies and Regulatory Recommendation for Drug Metabolism 91 3.5.1 In Vitro Models of Drug Metabolism 92 3.5.1.1 Single-cDNA Expressed Enzymes 92 3.5.1.2 Subcellular Fractions 93 3.5.1.3 Cellular Systems 94 3.5.2 In Vivo Models of Drug Metabolism 95 3.5.2.1 Preclinical Animal Studies 95 3.5.2.2 Genetically Modified Animal/Chimeric Mouse Model/Ex Vivo/In Situ Organ Perfusion 96 References 98 4 Excretion: Principle, Methods, and Applications for Better Therapy 111 4.1 Outline of Drug Excretion and Mechanisms 111 4.2 Excretion of Drugs in Humans as Function of Drug Transporters 112 4.2.1 Biliary and Renal Excretion 112 4.2.1.1 Biliary Excretion 113 4.2.1.2 Renal Excretion 115 4.2.2 Drug Transporter Function in Renal Excretion 118 4.3 Translational Tools to Determine the Biliary and Renal Clearance 119 4.3.1 In Vitro Methods in Determination of Biliary Clearance 119 4.3.2 In Vitro Methods in Determination of Renal Clearance 122 4.3.3 In Vivo Methods in Determination of Biliary and Renal Clearances 125 4.3.3.1 MBSs in Humans 125 4.3.4 In Vivo Model to Study Excretion and Toxicity: Chimeric Mice with Humanized Liver 128 4.4 Impairment of Drug Elimination 128 4.4.1 Hepatic Impartment: Cholestasis 128 4.4.2 Renal Impartment: Chronic Kidney Disease (CKD) 130 References 133 5 Drug–Drug Interaction: From Bench to Drug Label 139 5.1 Introduction: The Impact of Drug–Drug Interaction on Drug Disposition and Drug Safety 139 5.2 DDIs Implicated with Drug-Metabolizing Enzymes (DMEs) and Drug Metabolism 141 5.2.1 DDI Mediated by P450 Inhibition 141 5.2.1.1 In Vitro P450 Inhibition Models and Methodologies 142 5.2.1.2 Translating In Vitro P450 Inhibition Data to Clinical DDI 144 5.2.2 Mechanism-Based P450 Inactivation DDI 146 5.2.2.1 Translating the In Vitro Information to Clinical Pharmacology Investigation 147 5.2.3 DDI Mediated by P450 Induction 152 5.2.3.1 In Vitro P450 Induction Models and Methodologies 152 5.2.3.2 Translating In Vitro P450 Induction Data to Clinical DDI 156 5.3 Incidence of DDI Due to Drug Transporters 158 5.3.1 DDI-Mediated Uptake Transporters 159 5.3.2 DDI-Mediated Efflux Transporters 162 5.4 Clinical DDI 163 5.4.1 DDI in Pediatric Patients 164 5.4.2 Clinical DDI Study Designs 166 5.4.3 Statistical Approach in Clinical DDI Studies 168 5.5 Conclusion 169 References 169 6 General Toxicology: Principle, Methods, and Applications 179 6.1 Introduction: The History of Toxicology 179 6.2 The Multifaceted Field of Toxicology 183 6.2.1 Various Disciplines in Toxicology 183 6.2.2 Principles of Toxicology 184 6.3 Characteristics of Toxicants, Toxins, and Exposures 184 6.3.1 Use Classes 185 6.3.2 Characteristics of Exposure 186 6.3.3 Length of Exposure 186 6.3.4 Routes of Exposure 187 6.3.5 Dose Response 187 6.3.6 Tolerance 188 6.4 Adverse Drug Reactions: Idiosyncratic and Drug-Induced Liver Injury (DILI) 188 6.4.1 Idiosyncratic Drug Reactions (IDRs) 188 6.4.2 Drug-Induced Liver Injury 190 6.5 In Vitro Determination of Reactive Metabolite Formation, Oxidative Stress, Mitochondrial Damage, and Nephrotoxicity 193 6.6 Present and Future for Assessing Toxicity in Drug Discovery and Development 197 References 200 7 Toxicokinetics and Toxicity Testing in Drug Development 205 7.1 Introduction: Toxicokinetics and Its Relationship with Pharmacokinetics and ADME in Preclinical Development 205 7.2 Types of Preclinical Dosing that Support Toxicokinetics 206 7.2.1 Single-Dose Toxicity Studies 207 7.2.2 Repeated-Dose Toxicity Studies 207 7.3 Pharmacokinetic Parameters in Support of Toxicokinetic Assessments 209 7.3.1 Area Under the Curve (AUC) 209 7.3.2 Maximum Plasma Concentration (Cmax) and Time of Maximum Concentration (Tmax) 210 7.3.3 Clearance 210 7.3.4 Apparent Volume of Distribution (Vd) 211 7.3.5 Apparent Volume of Distribution at Steady State (Vdss) 211 7.3.6 Half-Life (t1¨M2) 212 7.3.7 Bioavailability (F%) 212 7.4 Genotoxicity, Oncogenicity, Reproductive Toxicity versus Toxicogenomics and Biomarkers in Preclinical Species 213 7.4.1 Genotoxicity Studies 213 7.4.2 Carcinogenicity (Oncogenicity) Studies 214 7.4.3 Reproductive Toxicity Studies 214 7.4.4 Toxicogenomics Studies 215 7.5 Drug Metabolism and Drug Related-Toxicities 215 References 218 8 PBPK Modeling and In Silico Prediction for ADME and Drug–Drug Interaction 221 8.1 Introduction: Computational Assessment of ADME and Drug–Drug Interaction (DDI) within Pharmaceutical R&D Paradigm 221 8.2 PBPK Models for ADMET and DDI 223 8.2.1 General PBPK Model and Physiological Parameters that Affect Drug Disposition 223 8.2.2 Simple Organ-Based PBPK Models 227 8.2.2.1 PBPK for Liver 227 8.2.2.2 Whole-Body PBPK Models 229 8.2.3 PBPK Model for DDI 230 8.2.4 PBPK and Genetic Polymorphism 232 8.3 In Silico Prediction of ADMET 232 8.3.1 Significance of Using In Silico Modeling: In Silico versus PBPK Modeling 233 8.3.2 Methods for In Silico ADMET Prediction 233 8.3.2.1 Data Modeling 233 8.3.2.2 Molecular Modeling 234 8.4 Applications of In Silico Models in ADME, DDI, and Drug Toxicity 234 8.4.1 Prediction of the Rate of Metabolism 235 8.4.2 DDI of Metabolism 235 8.4.3 Identifying Substrates for Transporters 235 References 236 9 Translational Tools toward Better Drug Therapy in Human Populations 241 9.1 Introduction: Translational ADMET and its Therapeutic Value 241 9.2 Translational Bioinformatics and Biomarkers: Utilization for Better Drug Therapy 244 9.2.1 In Cancer 245 9.2.2 In Chronic Kidney Disease (CKD) 245 9.2.3 Role of Biomarkers in CNS 246 9.2.4 Biomarkers in Diabetes and Their Role in AD 247 9.3 Genomics and Pharmacogenomics in Translational ADMET 249 9.3.1 Influence of Pharmacogenomics on Drug Metabolism-Mediated Drug Development 250 9.3.2 Influence of Pharmacogenomics on Drug Transporter-Mediated Drug Development 255 9.4 Translational ADMET, Approaches and Tools 257 9.4.1 From Bedside to Bench to Bedside: POC Investigations 257 9.4.1.1 Individualized Antifungal Drug Therapy in Pediatric Patients 257 9.4.1.2 “From Bedside to Bench” in Rare Pediatric Leukemia 261 9.4.2 From Juvenile Animal Model to Human Adult 262 9.4.3 Use of Chimeric Rodents with Humanized Liver as a Translation Model in Bridging the Gap between Preclinical and Clinical Trials in ADMET 263 9.5 Scaling of PK in Prediction of Human PK and Dosing 264 9.5.1 From Adult PK to Pediatric: Calculation of In Vivo CL in Children 264 9.5.2 From Animal PK to Human Dose 268 9.5.2.1 CL and PK/TK Modeling in Predicting Clinical Dose 270 References 271 10 Phase 1–Phase 3 Clinical Studies, Procedures, Responsibilities, and Documentation 277 10.1 Introduction: What is Clinical Investigation? Goals, Utility, and Processes of Four Phases in Clinical Drug Development 277 10.2 General Clinical Study Design: Enrollment, Responsibilities, and Documentation 282 10.2.1 Clinical Study Protocol 283 10.2.2 Patient Selection and Eligibility Criteria 284 10.2.3 Typical Study Design Features 285 10.2.3.1 Randomized Clinical Trials 285 10.2.3.2 Blinding versus Masking 286 10.2.4 Responsibilities: IRBs, Regulatory Authorities, Sponsor, PI, Patients 287 10.2.4.1 Institutional Review Boards 287 10.2.4.2 Role of Regulatory Agencies 287 10.2.4.3 Responsibility of Sponsor 289 10.3 Integration of Clinical Trials with Preclinical Absorption, Distribution, Metabolism, and Excretion (ADME), Drug–Drug Interaction (DDI), and Pharmacogenomics in Investigating 290 10.3.1 Assessment of DDI and Disposition 290 10.3.2 Mechanism Underlying Drug Therapy (Aromatase Inhibitors) for Breast Cancer 295 10.3.3 Mechanism Underlying Drug Therapy (Metformin) for Type 2 Diabetes 297 10.4 Clinical Pharmacology Studies of Special Populations 298 10.4.1 Pediatrics and Geriatrics 299 10.4.2 Renal Impaired 300 10.4.3 Hepatic Impaired 300 10.4.4 Genetic Polymorphic Populations 301 10.4.5 Different Ethnic Populations 302 References 302 11 Regulatory Submission: MIST and Drug Safety Assessment 307 11.1 Drug Development and Approval Processes According to the Food and Drug Administration (FDA), European Medicines Agency (EMA), and Other Regulatory Authorities 307 11.2 Studies Required for IND and NDA 309 11.2.1 Types of INDs, Types of Information, and Timelines 309 11.2.1.1 Chemistry and Manufacturing Control 309 11.2.1.2 Pharmacology/Toxicology 310 11.2.1.3 Pharmacology and Drug Distribution (21 CFR 312.23(a)(8)(I)) 310 11.2.1.4 Toxicology Data Present Regulations (21 CFR 312.23(a)(8)(ii)(a)) 310 11.2.1.5 Medical Review 310 11.2.1.6 Safety Review 311 11.2.1.7 Statistical Review 311 11.2.1.8 Timelines and Clinical Hold Decision 311 11.2.1.9 Notify Sponsor 311 11.2.2 Metabolites in Safety Testing (MIST) Regulation—Safety Assessments in Humans 311 11.2.3 Highlights of the AAPS 2013 MIST Symposium 314 11.2.3.1 ICH M3(R2) and Metabolite Issues 314 11.2.3.2 Early Assessment of MIST Liability of a Clinical Drug Candidate without the Use of Radiolabel 316 11.2.3.3 MIST: How Do We Deal with Surprises? 316 11.2.3.4 A Simple LC-MS/MS Method for Evaluating MIST Coverage 316 11.3 Drug Labeling and Black Box Warning 317 11.3.1 Sections Included in Drug Label 319 11.3.1.1 Drug Dosing 319 11.3.1.2 Age in Drug Labeling 319 11.3.1.3 Renal and Hepatic Impairment 320 11.3.1.4 Drug Metabolism 320 11.3.1.5 Genetic Polymorphism, Ethnic Differences 322 References 323 Index 327

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Book SynopsisThe design of ancillary ligands used to modify the structural and reactivity properties of metal complexes has evolved into a rapidly expanding sub-discipline in inorganic and organometallic chemistry. Ancillary ligand design has figured directly in the discovery of new bonding motifs and stoichiometric reactivity, as well as in the development of new catalytic protocols that have had widespread positive impact on chemical synthesis on benchtop and industrial scales. Ligand Design in Metal Chemistry presents a collection of cutting-edge contributions from leaders in the field of ligand design, encompassing a broad spectrum of ancillary ligand classes and reactivity applications. Topics covered include: Key concepts in ligand design Redox non-innocent ligands Ligands for selective alkene metathesis Ligands in cross-coupling Ligand design in polymerization Ligand design in modern lanthanide chemistry CoopTrade Review"Catalysis underpins both modern industrial and academic chemistry, improving reaction sustainability, shaping reaction selectivity and facilitating fundamentally new reaction pathways. While the focus is often on the showpiece metals themselves, the ligands are the true shapers of this reactivity. Stradiotto and Lundgren have curated a collection that certainly celebrates ligands across a wide array of applications. At over 400 pages across 13 chapters written by world leaders in catalysis and ligand design, the book is a modern resource for those working in the area. The book opens with a chapter detailing the underlying key concepts that feature throughout the rest of the book. This is likely the only chapter which would serve the undergraduate student – but as a stand-alone chapter would indeed provide a strong additional resource for final year students on a catalysis and/or coordination chemistry course. From there, each chapter captures a specific vignette of relevance to the authors. The overall book is by no means comprehensive in coverage, but it neither intends to be or indeed should be. Instead, it permits the reader to learn about specific topics in the key authors voice, and from a unified perspective of the ligand design... The book, as a secondary impact, also helps to showcase the important contribution Canadian researchers have made to catalysis and ligand design, with 6 of the 13 chapters written by authors at Canadian universities. In closing, the collection of articles found in Ligand Design in Metal Chemistry is certainly worthy of a book shelf spot for those working in the field of ligand design in catalysis. As the content of the book is necessarily focussed, this reviewer recommends a thorough read through the table of contents to ensure that chapters of particular interest are complemented by those that will introduce the reader to new areas." (AOC, Feb 2017)Table of ContentsList of Contributors xii Foreword by Stephen L. Buchwald xiv Foreword by David Milstein xvi Preface xvii 1 Key Concepts in Ligand Design: An Introduction 1 Rylan J. Lundgren and Mark Stradiotto 1.1 Introduction 1 1.2 Covalent bond classification and elementary bonding concepts 2 1.3 Reactive versus ancillary ligands 4 1.4 Strong‐ and weak‐field ligands 4 1.5 Trans effect 6 1.6 Tolman electronic parameter 6 1.7 Pearson acid base concept 8 1.8 Multidenticity, ligand bite angle, and hemilability 8 1.9 Quantifying ligand steric properties 10 1.10 Cooperative and redox non‐innocent ligands 12 1.11 Conclusion 12 References 13 2 Catalyst Structure and Cis–Trans Selectivity in Ruthenium‐based Olefin Metathesis 15 Brendan L. Quigley and Robert H. Grubbs 2.1 Introduction 15 2.2 Metathesis reactions and mechanism 17 2.2.1 Types of metathesis reactions 17 2.2.2 Mechanism of Ru‐catalyzed olefin metathesis 19 2.2.3 Metallacycle geometry 19 2.2.4 Influencing syn–anti preference of metallacycles 22 2.3 Catalyst structure and E/Z selectivity 24 2.3.1 Trends in key catalysts 24 2.3.2 Catalysts with unsymmetrical NHCs 26 2.3.3 Catalysts with alternative NHC ligands 29 2.3.4 Variation of the anionic ligands 31 2.4 Z‐selective Ru‐based metathesis catalysts 33 2.4.1 Thiophenolate‐based Z‐selective catalysts 33 2.4.2 Dithiolate‐based Z‐selective catalysts 34 2.5 Cyclometallated Z‐selective metathesis catalysts 36 2.5.1 Initial discovery 36 2.5.2 Model for selectivity 37 2.5.3 Variation of the anionic ligand 38 2.5.4 Variation of the aryl group 40 2.5.5 Variation of the cyclometallated NHC substituent 41 2.5.6 Reactivity of cyclometallated Z‐selective catalysts 42 2.6 Conclusions and future outlook 42 References 43 3 Ligands for Iridium‐catalyzed Asymmetric Hydrogenation of Challenging Substrates 46 Marc‐André Müller and Andreas Pfaltz 3.1 Asymmetric hydrogenation 46 3.2 Iridium catalysts based on heterobidentate ligands 49 3.3 Mechanistic studies and derivation of a model for the enantioselective step 57 3.4 Conclusion 63 References 64 4 Spiro Ligands for Asymmetric Catalysis 66 Shou‐Fei Zhu and Qi‐Lin Zhou 4.1 Development of chiral spiro ligands 66 4.2 Asymmetric hydrogenation 73 4.2.1 Rh‐catalyzed hydrogenation of enamides 73 4.2.2 Rh‐ or Ir‐catalyzed hydrogenation of enamines 73 4.2.3 Ir‐catalyzed hydrogenation of α,β‐unsaturated carboxylic acids 75 4.2.4 Ir‐catalyzed hydrogenation of olefins directed by the carboxy group 78 4.2.5 Ir‐catalyzed hydrogenation of conjugate ketones 79 4.2.6 Ir‐catalyzed hydrogenation of ketones 80 4.2.7 Ru‐catalyzed hydrogenation of racemic 2‐substituted aldehydes via dynamic kinetic resolution 81 4.2.8 Ru‐catalyzed hydrogenation of racemic 2‐substituted ketones via DKR 82 4.2.9 Ir‐catalyzed hydrogenation of imines 84 4.3 Carbon–carbon bond‐forming reactions 85 4.3.1 Ni‐catalyzed hydrovinylation of olefins 85 4.3.2 Rh‐catalyzed hydroacylation 85 4.3.3 Rh‐catalyzed arylation of carbonyl compounds and imines 86 4.3.4 Pd‐catalyzed umpolung allylation reactions of aldehydes, ketones, and imines 87 4.3.5 Ni‐catalyzed three‐component coupling reaction 87 4.3.6 Au‐catalyzed Mannich reactions of azlactones 89 4.3.7 Rh‐catalyzed hydrosilylation/cyclization reaction 89 4.3.8 Au‐catalyzed [2 + 2] cycloaddition 90 4.3.9 Au‐catalyzed cyclopropanation 91 4.3.10 Pd‐catalyzed Heck reactions 91 4.4 Carbon–heteroatom bond‐forming reactions 91 4.4.1 Cu‐catalyzed N─H bond insertion reactions 91 4.4.2 Cu‐, Fe‐, or Pd‐catalzyed O─H insertion reactions 93 4.4.3 Cu‐catalyzed S─H, Si─H and B─H insertion reactions 95 4.4.4 Pd‐catalyzed allylic amination 95 4.4.5 Pd‐catalyzed allylic cyclization reactions with allenes 97 4.4.6 Pd‐catalyzed alkene carboamination reactions 98 4.5 Conclusion 98 References 98 5 Application of Sterically Demanding Phosphine Ligands in Palladium‐Catalyzed Cross‐Coupling leading to C(sp2)─E Bond Formation (E = NH2 , OH, and F) 104 Mark Stradiotto and Rylan J. Lundgren 5.1 Introduction 104 5.1.1 General mechanistic overview and ancillary ligand design considerations 105 5.1.2 Reactivity challenges 107 5.2 Palladium‐catalyzed selective monoarylation of ammonia 108 5.2.1 Initial development 109 5.2.2 Applications in heterocycle synthesis 110 5.2.3 Application of Buchwald palladacycles and imidazole‐derived monophosphines 112 5.2.4 Heterobidentate κ2‐P,N ligands: chemoselectivity and room temperature reactions 115 5.2.5 Summary 117 5.3 Palladium‐catalyzed selective hydroxylation of (hetero)aryl halides 117 5.3.1 Initial development 118 5.3.2 Application of alternative ligand classes 120 5.3.3 Summary 122 5.4 Palladium‐catalyzed nucleophilic fluorination of (hetero)aryl (pseudo)halides 123 5.4.1 Development of palladium‐catalyzed C(sp2)─F coupling employing (hetero)aryl triflates 124 5.4.2 Discovery of biaryl monophosphine ancillary ligand modification 125 5.4.3 Extending reactivity to (hetero)aryl bromides and iodides 127 5.4.4 Summary 128 5.5 Conclusions and outlook 129 Acknowledgments 130 References 131 6 Pd‐N‐Heterocyclic Carbene Complexes in Cross‐Coupling Applications 134 Jennifer Lyn Farmer, Matthew Pompeo, and Michael G. Organ 6.1 Introduction 134 6.2 N‐heterocyclic carbenes as ligands for catalysis 135 6.3 The relationship between N‐heterocyclic carbene structure and reactivity 136 6.3.1 Steric parameters of NHC ligands 136 6.3.2 Electronic parameters of NHC ligands 138 6.3.3 Tuning the electronic properties of NHC ligands 139 6.4 Cross‐coupling reactions leading to C─C bonds that proceed through transmetalation 140 6.5 Kumada–Tamao–Corriu 141 6.6 Suzuki–Miyaura 148 6.6.1 The formation of tetra‐ortho‐substituted (hetero)biaryl compounds 149 6.6.2 Enantioselective Suzuki–Miyaura coupling 153 6.6.3 Formation of sp3─sp3 or sp2 ─sp3 bonds 156 6.6.4 The formation of (poly)heteroaryl compounds 158 6.7 Negishi coupling 163 6.7.1 Mechanistic studies: investigating the role of additives and the nature of the active transmetalating species 166 6.7.2 Selective cross‐coupling of secondary organozinc reagents 168 6.8 Conclusion 170 References 171 7 Redox Non‐innocent Ligands: Reactivity and Catalysis 176 Bas de Bruin, Pauline Gualco, and Nanda D. Paul 7.1 Introduction 176 7.2 Strategy I. Redox non‐innocent ligands used to modify the Lewis acid–base properties of the metal 179 7.3 Strategy II. Redox non‐innocent ligands as electron reservoirs 181 7.4 Strategy III. Cooperative ligand‐centered reactivity based on redox active ligands 192 7.5 Strategy IV. Cooperative substrate‐centered radical‐type reactivity based on redox non‐innocent substrates 195 7.6 Conclusion 200 References 201 8 Ligands for Iron‐based Homogeneous Catalysts for the Asymmetric Hydrogenation of Ketones and Imines 205 Demyan E. Prokopchuk, Samantha A. M. Smith, and Robert H. Morris 8.1 Introduction: from ligands for ruthenium to ligands for iron 205 8.1.1 Ligand design elements in precious metal homogeneous catalysts for asymmetric direct hydrogenation and asymmetric transfer hydrogenation 205 8.1.2 Effective ligands for iron‐catalyzed ketone and imine reduction 212 8.1.3 Ligand design elements for iron catalysts 213 8.2 First generation iron catalysts with symmetrical [6.5.6]‐P‐N‐N‐P ligands 216 8.2.1 Synthetic routes to ADH and ATH iron catalysts 217 8.2.2 Catalyst properties and mechanism of reaction 218 8.3 Second generation iron catalysts with symmetrical [5.5.5]‐P‐N‐N‐P ligands 220 8.3.1 Synthesis of second generation ATH catalysts 220 8.3.2 Asymmetric transfer hydrogenation catalytic properties and mechanism 222 8.3.3 Substrate scope 226 8.4 Third generation iron catalysts with unsymmetrical [5.5.5]‐P‐NH‐N‐Pʹ ligands 227 8.4.1 Synthesis of bis(tridentate)iron complexes and P‐NH‐NH2 ligands 227 8.4.2 Template‐assisted synthesis of iron P‐NH‐N‐Pʹ complexes 228 8.4.3 Selected catalytic properties 229 8.4.4 Mechanism 230 8.5 Conclusions 231 Acknowledgments 232 References 232 9 Ambiphilic Ligands: Unusual Coordination and Reactivity Arising from Lewis Acid Moieties 237 Ghenwa Bouhadir and Didier Bourissou 9.1 Introduction 237 9.2 Design and structure of ambiphilic ligands 238 9.3 Coordination of ambiphilic ligands 242 9.3.1 Complexes featuring a pendant Lewis acid 242 9.3.2 Bridging coordination involving M → Lewis acid interactions 243 9.3.3 Bridging coordination of M─X bonds 248 9.3.4 Ionization of M─X bonds 250 9.4 Reactivity of metallic complexes deriving from ambiphilic ligands 251 9.4.1 Lewis acid enhancement effect in Si─Si and C─C coupling reactions 251 9.4.2 Hydrogenation, hydrogen transfer and hydrosilylation reactions assisted by boranes 255 9.4.3 Activation/functionalization of N2 and CO 262 9.5 Conclusions and outlook 264 References 266 10 Ligand Design in Enantioselective Ring‐opening Polymerization of Lactide 270 Kimberly M. Osten, Dinesh C. Aluthge, and Parisa Mehrkhodavandi 10.1 Introduction 270 10.1.1 Tacticity in PLA 271 10.1.2 Metal catalysts for the ROP of lactide 272 10.1.3 Ligand design in the enantioselective polymerization of racemic lactide 274 10.2 Indium and zinc complexes bearing chiral diaminophenolate ligands 292 10.2.1 Zinc catalysts supported by chiral diaminophenolate ligands 292 10.2.2 The first indium catalyst for lactide polymerization 294 10.2.3 Polymerization of cyclic esters with first generation catalyst 295 10.2.4 Ligand modifications 296 10.3 Dinuclear indium complexes bearing chiral salen‐type ligands 297 10.3.1 Chiral indium salen complexes 297 10.3.2 Polymerization studies 297 10.4 Conclusions and future directions 301 References 302 11 Modern Applications of Trispyrazolylborate Ligands in Coinage Metal Catalysis 308 Ana Caballero, M. Mar Díaz‐Requejo, Manuel R. Fructos, Juan Urbano, and Pedro J. Pérez 11.1 Introduction 308 11.2 Trispyrazolylborate ligands: main features 310 11.3 Catalytic Systems Based on TpXMl Complexes (M = Cu, Ag) 311 11.3.1 Carbene addition reactions 312 11.3.2 Carbene insertion reactions 314 11.3.3 Nitrene addition reactions 319 11.3.4 Nitrene insertion reactions 321 11.3.5 Oxo transfer reactions 322 11.3.6 Atom transfer radical reactions 324 11.4 Conclusions 326 Acknowledgments 326 References 327 12 Ligand Design in Modern Lanthanide Chemistry 330 David P. Mills and Stephen T. Liddle 12.1 Introduction and scope of the review 330 12.2 C‐donor ligands 333 12.2.1 Silylalkyls 333 12.2.2 Terphenyls 335 12.2.3 Substituted cyclopentadienyls 336 12.2.4 Constrained geometry cyclopentadienyls 338 12.2.5 Benzene complexes 340 12.2.6 Zerovalent arenes 342 12.2.7 Tethered N‐heterocyclic carbenes 343 12.3 N‐donor ligands 344 12.3.1 Hexamethyldisilazide 344 12.3.2 Substituted trispyrazolylborates 347 12.3.3 Silyl‐substituted triamidoamine, [N(CH2Ch2NSiMe2But)3]3– 348 12.3.4 NacNac, {N(Dipp)C(Me)CHC(Me)N(Dipp)}− 349 12.4 P‐donor ligands 349 12.4.1 Phospholides 349 12.5 Multiple bonds 350 12.5.1 Ln═CR2 350 12.5.2 Ln ═ NR 354 12.5.3 Ln ═ O 355 12.6 Conclusions 356 Notes 357 References 357 13 Tight Bite Angle N,O‐Chelates. Amidates, Ureates and Beyond 364 Scott A. Ryken, Philippa R. Payne, and Laurel L. Schafer 13.1 Introduction 364 13.1.1 N,O‐Proligands 366 13.1.2 Preparing metal complexes 367 13.2 Applications in reactivity and catalysis 377 13.2.1 Polymerizations 377 13.2.2 Hydrofunctionalization 385 13.3 Conclusions 400 References 401 Index 406

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Book SynopsisThe two chapters in Volume 84 describe transition metal catalyzed processes that form carbon-carbon bonds and carbon-oxygen bonds in very interesting and practical ways. The first chapter authored by Christina Moberg describes an important subset of one of the earliest and most important enantioselective carbon-carbon bond forming reactions that employ transition metal complexes, namely molybdenum-catalyzed, asymmetric allylic alkylations. The second chapter authored by Brian W. Michel, Laura D. Steffens, and Matthew S. Sigman deals with one of the oldest examples of transition metal catalyzed oxidation, known as the Wacker process.Table of Contents1. Molybdenum-Catalyzed Asymmetric Allylic Alkylations Christina Moberg 1 2. The Wacker Oxidation Brian W. Michel, Laura D. Steffens, and Matthew S. Sigman 75 Cumulative Chapter Titles by Volume 415 Author Index, Volumes 1–84 431 Chapter and Topic Index, Volumes 1–84 437

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Book SynopsisPlastics Product Design Provides the reader with access to lessons learned in the author's 40 years of plastics product design experiencePart 1 of the book provides the reader with an introduction to plastics as a design material and a discussion of materials commonly in use today. There is a discussion of a variety of processes available to the designer to make a part along with the design considerations each process will entail. This section also includes a discussion of useful prototyping processes, including advantages and disadvantages of each. Next, the book discusses general design considerations applicable to most plastics product designs. In Part 2 of the book the author discusses elements of design of a number of generic plastic product types based on his more than 40 years of experience of product design and development for several companies with a variety of products. This section includes discussions of structural components, gears, bearings, hinges, snap fits, packagingTable of ContentsPreface xi PART 1: Plastics as a Design Material 1 1 Introduction to Plastics Materials 3 1.1 History of Plastics 3 1.2 Definition of Plastics 5 1.3 Thermoplastics and Thermosets 5 1.4 How Plastics are Made 6 1.5 General Plastics Properties 7 1.6 Plastics Feedstocks and Volumes 8 2 Properties of Plastics 11 2.1 Molecular Weight and Molecular Weight Distribution 13 2.2 Melt Flow Index 16 2.3 Molecular Structure of Polymers 16 2.4 Thermal Properties of Plastics 17 2.5 Physical Properties of Plastics 24 2.6 Electrical Properties 28 2.7 Flammability 29 3 Overview of Plastics Materials 31 3.1 Polyethylene 32 3.2 Polypropylene 35 3.3 Polystyrene 37 3.4 Polyvinyl Chloride 39 3.5 Engineering Plastics 41 3.5.1 Cellulosics 41 3.5.2 Polymethyl Methacrylate (Acrylic) 42 3.5.3 Polycarbonates 43 3.5.4 Polyamides (Nylon) 45 3.5.5 Polyoxymethylene (Acetal) 46 3.5.6 Thermoplastic Polyesters 47 3.5.7 Fluoropolymers 48 3.5.8 High Performance Polymers 49 3.5.8.1 Polyphenylenes 50 3.5.8.2 Polysulfones 50 3.5.8.3 Polyaramids 51 3.5.8.4 Polyarylether Ketones 51 3.5.8.5 Liquid Crystal Polymers (LCPs) 52 3.5.8.6 Th ermoplastic Polyimides 53 3.5.8.7 Polybenzimidazole 53 3.6 Thermoplastic Elastomers 54 3.7 Biopolymers 55 3.7.1 Polylactic Acid 55 3.7.2 Polyhydroxyalkanoates 56 3.7.3 Polybutylene Succinate 56 3.8 Thermosets 56 3.8.1 Phenolics 57 3.8.2 Amino Plastics 57 3.8.3 Epoxies 59 3.8.4 Thermoset Polyesters 60 3.8.5 Thermoset Polyurethanes 61 3.8.6 Polydicyclopentadiene 62 3.8.7 Thermoset Polyimides 62 3.9 Fillers and Reinforcements 62 4 Process Overviews, Advantages and Constraints 65 4.1 Extrusion 66 4.2 Injection Molding 69 4.3 Extrusion Blow Molding 76 4.4 Injection Blow Molding and Stretch Blow Molding 78 4.5 Compression Molding 81 4.6 Transfer Molding 82 4.7 Rotational Molding 82 4.8 Reaction Injection Molding 85 4.9 Thermoforming 85 4.10 Filament Winding 87 4.11 Pultrusion 89 4.12 Additive Manufacturing (3D Printing) 90 4.13 Other Prototyping Processes 92 5 General Design Considerations 93 5.1 Shrinkage 93 5.2 Dimensional Tolerances 94 5.3 Draft 98 5.4 Gating 100 5.5 Coring and Holes 102 5.6 Rib Design 106 5.7 Color and Appearance 107 5.8 Chemical Resistance 109 5.9 Weathering and Environmental Effects 111 5.10 Recycling and Recycling Codes 112 PART 2: Plastics Product Design 115 6 Structural Components 117 6.1 Rigidity and Strength 118 6.2 Creep 120 6.3 Fatigue 130 6.4 Torsion 131 6.5 Impact 134 6.6 Other Elevated Temperature Considerations 137 7 Enclosures 139 7.1 Cosmetics 140 7.2 Structural Support 142 7.3 Ventilation 148 7.4 Flammability 149 7.5 Electrical Considerations 152 8 Packaging and Containers 157 8.1 Impact and Tear Resistance 157 8.2 Strength and Rigidity 158 8.3 Barrier Properties 158 8.4 Packaging Processes 162 8.5 Printing and Decorating 165 9 Snap Fits and Hinges 169 9.1 Snap Fit Designs 170 9.2 Design of Cantilever Snaps Using Classical Beam Theory 172 9.3 Assembly and Disassembly 180 9.4 Non-Rectangular Cantilevered Beams 186 9.5 Effects of Stress Concentration 186 9.6 Annular Snap Fits 187 9.7 Manufacturability 190 9.8 Plastic Hinges 192 10 Plastic Gears 195 10.1 How Gears Work 196 10.2 Types of Gears 198 10.3 Terminology 201 10.4 Gear Tooth Loading 203 10.5 Contact Stress 208 10.6 Gear Tolerances 209 10.7 Gear Tooth Design 211 10.8 Gear Mesh Conditions and Operating Distances 213 10.9 Software 216 10.10 Prototyping 217 10.11 Gear Manufacturability 217 10.12 Gear Materials 221 11 Bearings 223 11.1 Wear 225 11.2 Bearing Life and Performance 228 11.3 Bearing Design 230 11.4 Bearing Materials 230 12 Pressure Vessels and Pipes 233 12.1 Pipe 234 12.2 Miner’s Rule 237 12.3 Other Pressure Vessels 239 12.4 Other Types of Pressure Vessels 243 12.5 Material and Manufacturing Considerations 243 13 Plastic Optics 247 13.1 Optical Fundamentals 247 13.2 Mirrors 252 13.3 Light Pipes 254 13.4 Lenses 254 13.5 Manufacturing Processes for Optical Components 256 13.6 Measuring Techniques 257 14 Joining Techniques 259 14.1 Threads and Threading 260 14.2 Self-Tapping Screws 263 14.3 Metal Inserts 265 14.4 Ultrasonic Welding 268 14.5 Vibration and Hot Plate Welding 272 14.6 Spin Welding 274 14.7 Solvent and Adhesive Bonding 275 14.8 Bolt and Screw Assembly 278 15 Product Design Process 281 15.1 Design Process 281 15.2 Material Selection 289 15.3 Design Services 289 Appendix A Thermal Properties of Selected Generic Materials 293 Appendix B Properties of Selected Structural Components 295 Appendix C Common Abbreviations for Plastic Materials 297 References 299 Index 303

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Book SynopsisINDUSTRIAL BIORENEWABLES A Practical Viewpoint This unique text provides an in-depth industrial view in its discussion of industrial biorenewables; industries report on real cases of biorenewables, dealing with economics, the motivation of implementing industrial biorenewable-based processes, and suggestions for further improvement and research. Includes industrial perspectives by scientists working on biorenewable technology in industry, with a clear commercial focus Spans basic research to commercialization of processes and everything in between Provides key information for academic groups working in the area by covering the way industrial scientists tackle problems Showcases patented technologies across diverse industries, shares the motivation of implementing industrial biorenewable-based processes, and suggests options for further improvement and research Serves as a guide for industries and academic groupsTable of ContentsList of Contributors xiii Preface ix 1 AkzoNobel: Biobased Raw Materials 1 Alistair Reid,Martijn van Loon, Sara Tollin, and Peter Nieuwenhuizen 1.1 AkzoNobel’s Biobased Raw Materials Strategy in Context 1 1.2 AkzoNobel in the Value Chain 3 1.3 Drivers Behind Development of the Biobased Raw Material Strategy 4 1.4 Conclusions of the Biobased Chemicals Strategy 10 1.5 Implementing the Strategy: Striking Partnerships 13 1.6 Experience to Date 14 1.7 Measuring, Reporting, and Ensuring Sustainable Sourcing of Biomass 17 1.8 Book and Claim 18 1.9 Sustainability in the Value Chain: LCA 19 2 Arizona Chemical: Refining and Upgrading of Bio-Based and Renewable Feedstocks 21 Godfried J. H. Buisman and Jos H. M. Lange 2.1 Company Introduction 22 2.2 History of Pine Chemicals 22 2.3 Modern Biorefining 28 2.4 The Kraft Pulping Process 34 2.5 Cradle-To-Gate 44 2.6 Outlook 46 2.7 Case Study: Tackifiers From Renewable Pine-Based Crude Tall Oil and Crude Sulfate Turpentine for Adhesive Applications 49 Acknowledgments 57 References 57 3 Arkema: Castor Reactive Seed Crushing Process to Promote Castor Cultivation 63 Jean-Luc Dubois 3.1 Arkema: Context for Biorenewables 64 3.2 Introduction to Castor Oil 65 3.3 Experimental Details 72 3.4 Results 77 3.5 Discussion 85 3.6 Conclusion 92 Acknowledgments 93 References 94 4 Avantium Chemicals: The High Potential for the levulinic product tree 97 Jan C. van der Waal and Ed de Jong 4.1 Introduction 97 4.2 Levulinic Production Routes 101 4.3 The Levulinic Acid Product Family Tree 107 4.4 Conclusions and Outlook 116 References 117 5 C5LT: Biorenewables at C5 Ligno Technologies AB 121 Kaisa Karhumaa and Violeta Sànchez i Nogué 5.1 Introduction 121 5.2 Lignocellulosic Ethanol Production: Process 123 5.3 C5LT Gene Package Technology 129 5.4 Fermentation of Lignocellulosic Hydrolysates: Remaining Challenges 136 5.5 Conclusions 137 Acknowledgments 138 References 138 6 Cepsa: Towards The Integration of Vegetable Oils and Lignocellulosic Biomass into Conventional Petroleum Refinery Processing Units 141 Maria Fé Elía, Olalla de la Torre, Rafael Larraz, and Juana Frontela 6.1 About Cepsa 142 6.2 Vegetable Oils 149 6.3 Lignocellulosic Biomass 167 6.4 Concluding Remarks 172 References 173 7 DuPont: Biorenewables at E.I. DU Pont DE Nemours & Co 175 Michael A. Saltzberg, Armando M. Byrne, Ethel N. Jackson, Edward S. Miller Jr., Mark J. Nelson, Bjorn D. Tyreus, and Quinn Zhu 7.1 DuPont History and Strategic Priorities 176 7.2 DuPont’s Innovation Philosophy 178 7.3 DuPont’s Industrial Biorenewable Portfolio 2013 180 7.4 Case History #1: Bio-PDO and Sorona 182 7.5 Case History #2: Development of Yeast-based Omega-3s for Verlasso Harmoniously Raised Salmon 194 7.6 Future Directions for Dupont in Industrial Biorenewables 210 7.7 Summary 213 References 213 8 Evonik: Bioeconomy and Biobased Products 219 Henrike Gebhardt, Peter Nagler, Stefan Buchholz, Stefan Cornelissen, Edda Schulze, and Achim Marx 8.1 Introduction 220 8.2 Biobased and Bioprocessed Products (1) 225 8.3 Products Produced from Biobased Feedstock by Conventional Catalysis (2) 234 8.4 Biodegradable Products (3) 239 8.5 Enabling Chemicals (4) 239 References 241 9 Market Structure and Growth Rates of Industrial Biorenewables 245 Gunter Festel 9.1 Background for Industrial Biorenewables and Data Sources 245 9.2 Market Overview and Growth Rates 247 9.3 Examples for Biotechnology-Based Products Related to Biorenewables 252 References 254 10 Göteborg Energi: Vehicle Fuel From Organic Waste 255 Eric Zinn and Henrik Thunman 10.1 The Company 256 10.2 Sweden’s Renewable Energy Targets and the Role that Biogas Will Play in Meeting these 256 10.3 Biogas in Transportation: Case Studies Within Göteborg Energi 257 10.4 The Role of Gasification Technology in the Future as the Demand for Biomass-based Energy and Fuel Grows 264 11 Greasoline: Biofuels From Non-food Materials and Residues 267 Georg Dahmen, Peter Haug, Gunter Festel, Axel Kraft, Volker Heil, Andreas Menne, and Christoph Unger 11.1 Fuels and Chemicals: Necessity of Renewables 268 11.2 Evolving Markets for Greasoline® Technology 269 11.3 Technology Overview Greasoline® 270 11.4 Description of Business Model 271 11.5 Diesel from Different Raw Materials 274 References 280 12 Green Applied Solutions: Customized Waste Valorization Solutions for a Sustainable Future 283 Chunping Xu and Rafael Luque 12.1 Introduction 283 12.2 The Company 285 12.3 Projects and Future 287 12.4 Conclusions and Prospects 292 Acknowledgments 293 References 293 13 Grove Advanced Chemicals: Flox® Coagulants – Environmentally Friendly Water and Wastewater Treatment Using Biodegradable Polymers From Renewable Forests 295 Bárbara van Asch, Paulo Martins, Filipe Santos, Elisabete Sepúlveda, Pedro Carvalho, Richard Solal, Carlos Abreu, Rui Santos, Jorge Vasconcelos, Philippe Geyr, and Henrique Villas-Boas 13.1 Introduction 296 13.2 Company Overview 297 13.3 Coagulation and Flocculation in Water Treatment 298 13.4 Flox® Coagulants 298 13.5 Company and Product Certifications 302 13.6 Case Studies 303 13.7 Future Perspectives 320 References 321 14 Heliae Development, LLC: An Industrial Approach to Mixotrophy in Microalgae 323 Eneko Ganuza, Anna Lee Tonkovich, and Bárbara van Asch 14.1 Preamble 323 14.2 Introduction to Heliae Development LLC 324 14.3 Mixotrophy 325 14.4 Implementation of Industrial Mixotrophy: A Case Study 332 Acknowledgments 339 References 339 15 InFiQuS: Making the Best of Leftovers 341 Inmaculada Aranaz, Niuris Acosta, María N Mengíbar, Laura Calderón, Ruth Harris, and Ángeles Heras 15.1 Brief Description of InFiQuS 342 15.2 Valuable by-products Under Research by InFiQuS 345 15.3 Examples of Products Co-developed by InFiQuS 360 15.4 Market Situation 362 15.5 Needs of Research: Synergies Between Industry and Academia 364 References 366 16 Biorenewables at Mango Materials 371 Allison Pieja, Anne Schauer-Gimenez, Ann Oakenfull, and Molly Morse 16.1 Motivation: the Problems with Plastics Today 372 16.2 The Bioplastics Industry: An Overview 373 16.3 Mango Materials – a Novel PHA Production Process 377 16.4 Mango Materials, the Story 386 16.5 The Future – new Ideas for Potential Research 390 Acknowledgments 391 References 391 17 Novamont: Perspectives on Industrial Biorenewables and Public-Private Needs 397 Stefano Facco 17.1 State of the Art and Challenges Faced by Biobased Industries 397 17.2 Wisdom in the Use of Renewable Raw Materials: The Cascading Use of Biomass 400 17.3 Case Study: Bioplastics in Italy: Going For Growth Despite the Crisis 401 17.4 The EU Policy Framework and Related Policy Gaps: The EU Strategy on Bioeconomy and the Role of Industrial Policies 405 References 407 18 Novozymes: How Novozymes Thinks About Biomass 409 Brandon Emme and Alex Berlin 18.1 The Company 411 18.2 Case Study: The Transformation of Cellulose to Ethanol 412 References 434 19 Organoclick: Applied Eco-Friendly and Metal-Free Catalysis for Wood and Fiber Modifications 437 Jonas Hafrén and Armando Córdova 19.1 Introduction 437 19.2 Eco-friendly and Organocatalytic Surface Modification of Lignocellulose 440 19.3 Organocatalytic Cross-linking Between Polysaccharides 443 19.4 OC Modification of Lignocellulose 444 References 449 20 Petrobras: The Concept of Integrated Biorefineries Applied to the Oleochemistry Industry: Rational Utilization of Products and Residues via Catalytic Routes 451 Eduardo Falabella Sousa-Aguiar, João Monnerat Araujo Ribeiro de Almeida, Pedro Nothaft Romano, and Yuri Carvalho 20.1 Introduction 452 20.2 Glycerol Fermentation 454 20.3 Hydrotreating 458 20.4 Decarboxylation 460 20.5 Conclusions 464 References 464 21 Phytonix: Cyanobacteria for Biobased Production Using CO2 467 Bruce Dannenberg, Peter Lindblad, and Gary Anderson 21.1 Background: The Coming CO2 Economy and Circular Economy Principles 468 21.2 Technology for Cyanobacteria and Direct Photobiological Production 468 21.3 Phytonix: Path Toward Full Commercialization of the Technology 475 21.4 n-Butanol: A Valuable Industrial Chemical and Potential "Drop-in" Gasoline Replacement 482 References 489 22 Phytowelt Green Technologies: Fermentation Processes and Plant Breeding as Modules for Enhanced Biorefinery Systems 491 Peter Welters, Guido Jach, Katrin Schullehner, Nadia Evremova, and Renate Luehrs 22.1 Introduction 492 22.2 The Next Step: Beyond Energy Production 492 22.3 Material Uses of Renewable Poplar Biomass 494 22.4 Fermentative Production of High-value Compounds 495 22.5 Cooperations with Chemical Industry 499 22.6 Toward Optimized Biorenewables: Time-Lapse and Smart Breeding 502 22.7 Next-Generation Poplars/Plants 505 22.8 Toward Novel Biorefineries: Networking for Success 505 References 506 23 Biorenewables at Shell: Biofuels 507 Jean-Paul Lange, Johan Willem Gosselink, Rob Lee, Evert van der Heide, Colin John Schaverien, and Joseph B. Powell 23.1 Introduction 509 23.2 Shell and Biofuels 510 23.3 Development of Advanced Biofuels in Shell 511 23.4 Challenges Leading to More Research 535 23.5 Conclusions 538 References 539 Index 545

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Book SynopsisThe identification of drug targets in a given disease has been central to pharmaceutical research from the latter half of the 20th century right up to the modern genomics era.Table of ContentsPreface vii Chapter 1 Introduction 1 1.1 Magic bullets 1 1.2 Background to modern pharmacology 2 1.2.1 The receptor theory 3 1.2.2 Molecular pharmacology 4 1.2.3 Receptors, signals and enzymes 4 1.2.4 Recombinant DNA technology and target discovery 5 1.3 Drug and therapeutic targets in the biomedical literature 5 1.4 How many drug targets are there? 5 1.4.1 Systematic target discovery 6 1.5 Screening for active molecules 7 References 9 Chapter 2 Overview of the drug target compendium 11 2.1 Introductory comments 11 2.2 Selection of entries 12 2.2.1 Gene name and symbol 12 2.2.2 Drug/investigational compound name 12 2.2.3 Literature reference 13 2.2.4 Involvement in disease 14 2.3 Organization of entries 15 2.3.1 Cell surface and secreted proteins 16 2.3.2 Enzymes 16 2.3.3 Entries classified by subcellular location 17 2.3.4 Non]coding RNAs 18 2.4 Summary of data entries 18 2.5 How to use this book 19 2.6 Final comments 21 References 21 Chapter 3 Cell surface and secreted proteins 23 3.1 G]protein]coupled receptors (GPCRs) 24 3.1.1 G]protein]coupled receptor (GPCR) ligands 39 3.2 Nuclear hormone receptors (NHRs) 43 3.3 Cytokines and receptors 45 3.4 Adhesion molecules 64 3.5 Host defence molecules 75 3.6 Transporters and channels 90 3.6.1 ATP]binding cassette families and transporting ATPases 90 3.6.2 Solute carrier (SLC) families 96 3.6.3 Ligand]gated ion channels 112 3.6.4 Voltage]gated ion channels 116 3.6.5 Assorted transport and carrier proteins 128 Chapter 4 Enzymes: Part 1 135 4.1 Signalling enzymes 136 4.1.1 Protein kinases 136 4.1.2 Protein phosphatases 160 4.1.3 Cyclic nucleotides and phosphodiesterases 168 4.1.4 GTPase signalling proteins 170 4.1.5 Other signalling enzymes 176 4.2 Protein modification 179 4.2.1 Peptidases 179 4.2.1.1 Peptidase inhibitors 202 4.2.2 Glycosylation 208 4.2.3 Ubiquitylation and related modifications 218 4.2.4 Chromatin modification 230 4.2.5 Protein synthesis and folding 236 4.2.6 Other protein modifications 241 Chapter 5 Enzymes: Part 2 247 5.1 Lipids and related 248 5.2 Amino acids and related 267 5.3 Nucleotides and related 276 5.4 Carbohydrates and related 282 5.5 Vitamins, cofactors and related 293 5.6 DNA]processing enzymes 296 5.7 RNA]processing enzymes 304 5.8 Stress response and homeostasis 316 5.9 Miscellaneous enzymes 330 Chapter 6 Remaining annotated entries grouped by subcellular location 335 6.1 Cell surface and secreted proteins 335 6.2 Cytoskeleton 356 6.3 Cytoplasm to nucleus 364 6.4 Nucleus 375 6.5 Internal membranes and organelles 400 6.6 Cytoplasmic proteins 417 6.7 Subcellular location not annotated 424 Chapter 7 Non-Coding RNAs 437

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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 SynopsisProviding a thorough overview of leading research from internationally-recognized contributing authors, this book describes methods for the preparation and application of redox systems for organic electronic materials like transistors, photovoltaics, and batteries. Covers bond formation and cleavage, supramolecular systems, molecular design, and synthesis and properties Addresses preparative methods, unique structural features, physical properties, and material applications of redox active p-conjugated systems Offers a useful guide for both academic and industrial chemists involved with organic electronic materials Focuses on the transition-metal-free redox systems composed of organic and organo main group compounds Table of ContentsLIST OF CONTRIBUTO RS xv PREFACE xix 1 Introduction: Basic Concepts and a Brief History of Organic Redox Systems 1Tohru Nishinaga 1.1 Redox Reaction of Organic Molecules, 1 1.2 Redox Potential in Nonaqueous Solvents, 3 1.3 A Brief History of Organic Redox Compounds, 5 References, 10 2 Redox©\Mediated Reversible 𝞂©\Bond Formation/Cleavage 13Takanori Suzuki, Hitomi Tamaoki, Jun©\ichi Nishida, Hiroki Higuchi, Tomohiro Iwai, Yusuke Ishigaki, Keisuke Hanada, Ryo Katoono, Hidetoshi Kawai, Kenshu Fujiwara and Takanori Fukushima 2.1 Dynamic Redox (“Dyrex”) Systems, 13 2.1.1 π©\Electron Systems Exhibiting Drastic Structural Changes upon Electron Transfer, 13 2.1.2 Redox Switching of a σ©\Bond upon Electron Transfer, 16 2.1.3 Two Types of Dyrex Systems Exhibiting Redox Switching of a σ©\Bond, 17 2.2 Advanced Electrochromic Response of “Endo”©\Type Dyrex Systems Exhibiting Redox Switching of a σ©\Bond, 19 2.2.1 Tetraaryldihydrophenanthrenes as Prototypes of “Endo”©\Dyrex Systems, 19 2.2.2 Tricolor Electrochromism with Hysteretic Color Change in Non©\C2©\Symmetric “Endo”©\Dyrex Pair, 20 2.2.3 Electrochromism with Chiroptical Output of Chiral “Endo”©\Dyrex Pair, 21 2.2.4 Multi©\Output Response System Based on Electrochromic “Endo”©\Dyrex Pair, 24 2.3 Advanced Electrochromic Response of “Exo”©\Type Dyrex Systems Exhibiting Redox Switching of a σ©\Bond, 26 2.3.1 Bis(diarylethenyl)biphenyls as Prototypes of “Exo”©\Dyrex Systems, 26 2.3.2 Electrochromism with Chiroptical Output of Chiral “Exo”©\Dyrex Systems, 26 2.3.3 Electrochromism of “Exo”©\Dyrex Systems in Aqueous Media, 28 2.4 Prospect: Redox Systems With Multiple Dyrex Units, 31 References, 33 3 Redox©\Controlled Intramolecular Motions Triggered by π©\Dimerization and Pimerization Processes 39Christophe Kahlfuss, Eric Saint©\Aman and Christophe Bucher 3.1 Introduction, 39 3.2 Oligothiophenes, 40 3.3 Phenothiazine, 44 3.4 Naphthalene and Perylene Bisimides, 45 3.5 para©\Phenylenediamine, 47 3.6 Pyridinyl Radicals, 49 3.7 Viologen Derivatives, 50 3.8 Verdazyl, 60 3.9 Phenalenyl, 60 3.10 Porphyrins, 61 3.11 Benzenoid, 62 3.12 Cyclophane, 64 3.13 Tetrathiafulvalene, 68 3.14 Conclusion, 80 Acknowledgments, 80 References, 81 4 Tetrathiafulvalene: a Redox Unit for Functional Materials and a Building Block for Supramolecular Self©\Assembly 89Masashi Hasegawa and Masahiko Iyoda 4.1 Introduction: Past and Present of TTF Chemistry, 89 4.2 Basic Redox Properties of TTF and Stacked TTF, 90 4.2.1 Monomeric TTFs, 90 4.2.2 Interactions in Stacked TTF Dimer, 92 4.2.3 Interactions in Stacked TTF Oligomers, 97 4.2.4 Head©\to©\Tail TTF Dimer, 98 4.3 TTF as a Faithful Redox Active Unit in Functional Materials, 100 4.3.1 Electrochromic Materials, 100 4.3.2 Optically Active TTFs, 102 4.3.3 Uses as Positive Electrode Materials for Rechargeable Batteries, 108 4.4 Electroconducting Properties of TTF Derivatives Based on Supramolecular Self©\Assembly, 112 4.4.1 Redox©\Active Nanostructure Formation in the Solid State, 113 4.4.2 Conducting Nanostructure Formation, 115 4.4.3 Conducting Nanofibers by Iodine Doping, 116 4.4.4 Conducting Nanofibers Based on Cation Radicals, 120 4.4.5 Conducting Nanowires of Neutral TTF Derivatives, 123 4.5 Summary and Outlook, 124 References, 125 5 Robust Aromatic Cation Radicals as Redox Tunable Oxidants 131Marat R. Talipov and Rajendra Rathore 5.1 Introduction, 131 5.2 Designing Molecules for the Formation of Stable Cation Radicals (Crs)—A Case Study, 135 5.2.1 Exploring the Cause of Exceptional Stability of The©\Orange+·, 137 5.3 Methods of Preparative Isolation of Aromatic Cation Radicals, 142 5.3.1 Nitrosonium (NO+) Salts, 143 5.3.2 Antimony Pentachloride (SbCl5), 144 5.3.3 Triethyloxonium Hexachloroantimonate (Et3O+ SbCl6 –), 148 5.3.4 Ddq and HBF4©\Ether Complex, 149 5.4 Q uantitative Oxidation of Electron Donors using THE-Orange+·SbCl6 – as One©\Electron Oxidant, 150 5.4.1 Analysis of Two©\Electron Oxidation Processes Using MF/D Plots, 157 5.5 Readily Available Electron Donors for the Redox©\Tunable Aromatic Oxidants, 164 5.5.1 Triptycene Based Electron Donors, 164 5.5.2 Tetrabenzodifurans, 166 5.5.3 Polyaromatic Hydrocarbons, 168 5.5.4 Multi©\Electron Redox Systems, 168 5.6 Conclusion, 171 References, 173 6 Air©\Stable Redox©\Active Neutral Radicals: Topological Symmetry Control of Electronic©\Spin, Multicentered Chemical Bonding, and Organic Battery Application 177Shinsuke Nishida and Yasushi Morita 6.1 Introduction, 177 6.2 Open©\Shell Graphene Fragment : Design and Synthesis of Air©\Stable Carbon©\Centered Neutral Radicals Based on Fused©\Polycyclic π©\System, 179 6.3 Topological Symmetry Control of Electronic©\Spin Density Distribution by Redox and other External Stimuli, 181 6.3.1 Redox©\Based Spin Diversity of Oxophenalenoxyl Sytems, 181 6.3.2 Spin©\Center Transfer and Solvato©\/Thermochromism of Tetrathiafulvalene©\Substituted 6©\Oxophenalenoxyl Neutral Radical, 183 6.4 Control of Electronic©\Spin Structure and Optical Properties of Multicentered C©¤C Bonds, 184 6.4.1 Strong Somo–Somo Interaction within π©\Dimeric Structure of Phenalenyl Derivatives, 184 6.4.2 Thermochromism Induced by Thermal Equilibrium of π©\Dimeric Structure and σ©\Dimeric Structure, 188 6.4.3 Weak Somo–Somo Interactions by Molecular Modification of Phenalenyl System, 190 6.4.4 Multidimensional Spin–Spin Interaction and π©\Staked Radical Polymer, 193 6.5 Rechargeable Batteries Using Organic Electrode©\Active Materials, 195 6.5.1 Closed©\Shell Organic Molecules as Electrode©\Active Materials, 196 6.5.2 Closed©\Shell Organic Polymers, 214 6.5.3 Stable Organic Neutral Radicals, 218 6.5.4 Stable Organic Neutral Radical Polymers, 220 6.6 Molecular Spin Batteries : Design Criteria and Performance of High Capacity Organic Rechargeable Battery Materials, 223 6.6.1 Molecular Crystalline Secondary Batteries, 223 6.6.2 Trioxotriangulene Neutral Radical (Tot) Derivatives, 224 6.6.3 Molecular Spin Batteries, 227 6.7 Conclusion, 229 Acknowledgement, 231 References, 231 7 Triarylamine©\Based Organic Mixed©\Valence Compounds: The Role of the Bridge 245Christoph Lambert 7.1 Introduction, 245 7.2 The Mv Concept, 246 7.3 The Redox Center, 250 7.4 The Bridge, 251 7.5 The Length of the Bridge, 254 7.6 Changing the Connectivity, 256 7.7 Twisting the Bridge, 258 7.8 Saturated vs Unsaturated Bridge, 258 7.9 Meta vs Para Conjugation, 260 7.10 Switching the Bridge, 262 7.11 Metal Atoms as the Bridge, 263 7.12 And Finally: Without a Bridge, 264 Acknowledgment, 265 References, 265 8 Magnetic Properties of Multiradicals Based on Triarylamine Radical Cations 269Shuichi Suzuki and Keiji Okada 8.1 Introduction, 269 8.2 Triarylamine Radical Cations as Synthetic Reagents for Preparation of Donor Radical Cations with Various Counter Anions, 270 8.2.1 Syntheses of Tbpa +·Pf6− and Its Counteranion Analogues, 270 8.3 Stable Triarylamines without para©\Substituents, 270 8.4 Models of Intermolecular Exchange Interaction in Heteroatomic Systems, 271 8.4.1 Dynamic Spin Polarization Model and Disjoint–Nondisjoint Model, 271 8.4.2 Dynamic Spin Polarization and Spin Delocalization, 272 8.4.3 Effect of Large Dihedral Angle between Spacer and Spin Source, 273 8.4.4 p©\Phenylene Methodology or π©\Conjugation Using Topologically Different Spin Sources, 275 8.5 Magnetic Susceptibility and Temperature Dependence, 275 8.6 Poly(Diarylamino benzene) Poly(Radical Cation)s, 276 8.7 Radical Substituted Triarylamines, 278 8.7.1 tbuno©\Substituted Triarylamines, 278 8.7.2 Nn©\Substituted Triarylamines, 279 8.8 Towards Further Developments, 282 References, 283 9 Open©\Shell π©\Conjugated Hydrocarbons 287Takashi Kubo 9.1 Introduction, 287 9.2 Monoradicals, 288 9.2.1 Triphenylmethyl, 288 9.2.2 Phenalenyl, 289 9.2.3 Cyclopentadienyl, Indenyl, Fluorenyl, 291 9.2.4 Cycloheptatrienyl, 293 9.2.5 Bdpa , 294 9.2.6 Dinaphthofluorenyl, 294 9.3 Biradicals, 295 9.3.1 Triplet Biradicals, 295 9.3.2 Singlet Biradicals: Quinodimethanes, 296 9.3.3 Singlet Biradicals: Bisphenalenyl System, 298 9.3.4 Singlet Biradicals: Acences, 300 9.3.5 Singlet Biradicals: Anthenes, 301 9.3.6 Singlet Biradicals: Zethrenes, 303 9.3.7 Singlet Biradicals: Indenofluorenes, 304 9.4 Polyradicals, 304 References, 305 10 Indenofluorenes and Related Structures 311Jonathan L. Marshall and Michael M. Haley 10.1 Introduction, 311 10.2 Indeno[1,2©\a]fluorenes, 313 10.2.1 Indeno[1,2©\a]fluorene©\7,12©\dione, 313 10.2.2 Truxenone, An Indeno[1,2©\a]fluorene Related Structure, 314 10.3 Indeno[1,2©\b]fluorenes, 320 10.3.1 Indeno[1,2©\b]fluorene©\6,12©\diones, 320 10.3.2 Dicyanomethylene Indeno[1,2©\b]fluorenes, 325 10.3.3 Fully Conjugated Indeno[1,2©\b]fluorenes, 327 10.4 Indeno[2,1©\a]fluorenes, 333 10.5 Indeno[2,1©\b]fluorenes, 336 10.6 Indeno[2,1©\c]fluorenes, 339 10.6.1 Indenofluorene-Related Structures, 341 10.7 Fluoreno[4,3©\c]fluorene, 342 10.8 Indacenedithiophenes, 345 10.8.1 Indacenedithiophene Diones, 345 10.8.2 Tetrathiofulvalene and Dicyanomethylene Indacenedithiophenes, 347 10.8.3 Fully Conjugated Indacenedithiophenes, 349 10.9 Diindeno[n]thiophenes, 351 10.10 Conclusions, 354 Acknowledgment, 354 References, 354 11 Thienoacenes 359Kazuo Takimiya 11.1 Introduction, 359 11.2 Synthesis of Thienoacenes via Thienannulation, 361 11.2.1 Bdt and Adt Derivatives, 361 11.2.2 Thienannulation to Construct Thienoacenes with Terminal Thiophene Ring(s), 362 11.2.3 Thienannulation to Construct Thienoacenes with Internal Thiophene Ring(s), 366 11.3 Molecular Electronic Structures, 370 11.4 Application to Electronic Devices, 373 11.4.1 Molecular Organic Semiconductors for p©\Type OFET Devices, 373 11.4.2 Semiconducting Polymers for Pscs, 377 11.5 Summary, 379 References, 379 12 Cationic Oligothiophenes: p©\Doped Polythiophene Models and Applications 383Tohru Nishinaga 12.1 Introduction, 383 12.2 Design Principle and Synthetic Methods, 384 12.3 Electrochemistry, 390 12.4 Structural and Spectroscopic Properties as p©\Doped Polythiophene Models, 397 12.5 Application to Supramolecular Systems, 403 12.6 Conclusion and Outlook, 406 References, 406 13 Electron©\Deficient Conjugated Heteroaromatics 411Yutaka Ie and Yoshio Aso 13.1 Introduction, 411 13.2 Hexafluorocyclopenta[c]thiophene and its Containing Oligothiiophenes, 412 13.3 Difluoromethylene©\Bridged Bithiophene and its Containing Oligothiiophenes, 416 13.4 π©\Conjugated Systems Having Thiazole©\Based Carbonyl©\Bridged Compounds, 419 13.5 Difluorodioxocyclopentene©\Annelated Thiophene and its Containing Oligothiiophenes, 427 13.6 Dioxocycloalkene©\Annelated Thiophene and its Containing Oligothiiophenes, 433 13.7 Dicyanomethylene©\Substituted Cyclopenta[b]thiophene and its Containing π©\Conjugated System, 434 13.8 Electron©\Deficient π©\Conjugated System Containing Dicyanomethylene©\Substituted Cyclopenta[b]thiophene Toward Organic Photovoltaics, 437 13.9 Conclusion, 440 References, 441 14 Oligofurans 445Ori Gidron 14.1 Background, 445 14.2 Synthesis and Reactivity, 446 14.3 Properties of Oligofurans in the Neutral State, 449 14.4 Properties of Cationic Oligofurans, 452 14.5 Polyfurans, 454 14.6 Devices with Furan©\Containing Materials, 455 14.7 Summary and Outlook, 459 References, 459 15 Oligopyrroles and Related Compounds 463Masayoshi Takase 15.1 Introduction, 463 15.2 Linear Oligopyrroles, 464 15.2.1 Synthesis, 464 15.2.2 Optical and Redox Properties, 465 15.2.3 π©\Dimer of Oligopyrrole Radical Cations, 466 15.3 Cyclic Oligopyrroles, 467 15.3.1 Synthesis, 468 15.3.2 Optical and Redox Properties, 469 15.4 Pyrrole©\Fused Azacoronenes, 469 15.4.1 Synthesis, 470 15.4.2 Optical and Redox Properties, 470 15.4.3 Aromaticity, 473 15.5 Conclusions, 474 References, 474 16 Phospholes and Related Compounds: Syntheses, Redox Properties, and Applications to Organic Electronic Devices 477Yoshihiro Matano 16.1 Introduction, 477 16.2 Synthesis of π©\Conjugated Phosphole Derivatives, 478 16.3 Redox Potentials of Phosphole Derivatives, 483 16.4 Electrochemical Behaviors of Phosphole Derivatives, 493 16.5 Applications of Phosphole©\Based Materials to Organic Electronic Devices, 495 References, 497 17 Electrochemical Behavior and Redox Chemistry of Boroles 503Holger Braunschweig and Ivo Krummenacher 17.1 Introduction, 503 17.2 Preparation, 505 17.3 Chemical Reactivity, 507 17.3.1 Lewis Acid–Base Adducts, 507 17.3.2 Cycloaddition Reactions, 508 17.3.3 σ©\Bond Activation Reactions, 509 17.4 Redox Chemistry, 510 17.4.1 Electrochemistry, 510 17.4.2 Preparative Reduction Chemistry, 514 17.5 Conclusions and Outlook, 518 References, 519 18 Isolation and Crystallization of Radical Cations by Weakly Coordinating Anions 523Xinping Wang 18.1 Introduction, 523 18.2 Radical Cations and Dications Based on Triarylamines, 524 18.3 Radical Cations Containing Phosphorus, 528 18.4 The Radical Cation Containing a Selenium–Selenium Three©\Electron σ©\Bond, 534 18.5 Radical Cations of Organic Oligomers (π©\Dimerization), 536 18.6 σ©\Dimerization of Radical Cations, 540 18.7 Conclusion, 541 References, 542 19 Heavier Group 14 Element Redox Systems 545Vladimir Ya. Lee and Akira Sekiguchi 19.1 Introduction, 545 19.2 Redox Systems of the Heavier Group 14 Elements E (E = Si–Pb), 547 19.2.1 Interconversion between Cations R3E+, Radicals R3E ·, and Anions R3E−, 547 19.2.2 Anion and Cation©\Radicals of the Heavy Analogs of Carbenes R2E:, 552 19.2.3 Anion©\ and Cation©\Radicals of the Heavy Analogs of Alkenes R2E¨TER2 and Heavy Analogs of Alkynes R©¤E≡E©¤R, 555 19.3 Summary, 559 References, 559 20 π©\Electron Redox Systems of Heavier Group 15 Elements 563Takahiro Sasamori, Norihiro Tokitoh and Rainer Streubel 20.1 Introduction, 563 20.2 The Redox Behavior of Dipnictenes, 564 20.3 The Redox Behavior of π©\Conjugated Systems of Heavier Dipnictenes, 571 20.4 The Redox Behavior of d–π Electron Systems Containing Heavier Dipnictenes, 572 20.5 Conclusion, 575 References, 575 Index 579

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Book SynopsisA guide for scientists, pediatricians and students involved in metabolic studies in pediatric research Addresses the availability of modern analytical techniques and how to apply these techniques in metabolic studiesCovers the whole range of available mass spectrometric techniques used for metabolic studies including Stable Isotope MethodologyPresents the relevance of mass spectrometry and stable isotope methodology in pediatric research covering applications in Nutrition, Obesity, Metabolic Disorders, and Kidney DisordersFocuses on the interactions between nutrients and the endogenous metabolism within the body and how these factors affect the health of a growing infantTable of ContentsList of Contributors xvii Introduction xxi List of Abbreviations xxiii 1 Mass Spectrometry Techniques for In Vivo Stable Isotope Approaches 1Jean-Philippe Godin and Henk Schierbeek 1.1 Introduction 1 1.2 Nomenclature for Light-Stable Isotope Changes 3 1.3 Mass Spectrometry Techniques 6 1.4 Choice of Mass Spectrometric Techniques and Applications to Measure Isotopic Enrichments in Metabolic Studies 26 1.5 Conclusion and Future Perspectives 30 References 32 2 Stable Isotope Technology 45Dewi van Harskamp, Johannes B. van Goudoever, and Henk Schierbeek 2.1 History 45 2.2 Definition 45 2.3 Safety 46 2.4 Stable Isotopes and Natural Abundances 47 2.5 Stable Isotope Selection 48 2.6 Single or Multiple Label Selection 49 2.7 Precursor Model 49 2.8 Simultaneous Infusion 49 2.9 Infusion Techniques 50 2.10 Steady State 52 2.11 Pool Selection 52 2.12 Pool Models 53 2.13 Flux: Synthesis and Breakdown 55 2.14 Nitrogen Balance 57 2.15 Doubly LabeledWater Method 57 2.16 Whole-body Protein Synthesis 58 2.17 Specific Protein Synthesis 58 2.18 Calculations 59 2.19 Considerations and Drawbacks of Isotopic Tracers 62 2.20 Conclusion 63 References 63 3 Stable Isotopes in Nutritional and Pediatric Research 67Willemijn E. Corpeleijn and Johannes B. van Goudoever 3.1 Introduction 67 3.2 Ethical Aspects 69 3.3 Applications of Stable Isotopes in Nutritional and Pediatric Research 70 3.4 Conclusion 78 References 78 4 Early-Life Nutrition and Stable Isotope Techniques 81Stefanie M.P. Kouwenhoven and Marita deWaard 4.1 Introduction 81 4.2 Breast Milk versus Infant Formula 81 4.3 Techniques to Monitor Milk Intake 82 4.4 Body Composition in Term and Preterm Infants 86 4.5 Amino Acid Requirement 86 4.6 Clinical Applications 87 4.7 Additional Applications 95 4.8 Discussion 98 4.9 Conclusion 99 4.10 Future Perspectives 99 References 100 5 Assessment of Amino Acid Requirement in Children Using Stable Isotopes 108Femke Maingay-de Groof and Henk Schierbeek 5.1 Introduction 108 5.2 Nutrient Needs and Definitions 109 5.3 Methods to Determine Requirements 111 5.4 Isotopic Tracer Methods 112 5.5 Existing Methods to Determine Amino Acid Requirement for Neonates 114 5.6 Use of the IAAO Method in the Pediatric Population 115 5.7 Necessity for Performing the Study 117 5.8 Biochemistry 117 5.9 Available AnalyticalMethods 120 5.10 Clinical Application 120 5.11 Analysis and Calculations 125 5.12 Results 125 5.13 Statistical Analysis 128 5.14 Discussion 129 5.15 Conclusion 131 5.16 Future Perspectives 132 References 132 6 Metabolism of Glutamine, Citrulline, and Arginine; Stable Isotopes Analyzing the Intestinal–Renal Axis 139Nikki Buijs, Saskia J.H. Brinkmann, Gerdien C. Ligthart-Melis, and Henk Schierbeek 6.1 Introduction 139 6.2 Biochemistry 142 6.3 Isotopic Model 146 6.4 Study Design 148 6.5 Mass Spectrometry Methods 151 6.6 Clinical Applications 155 6.7 Calculations 158 6.8 Discussion and Future Perspectives 161 References 167 7 Applications in Fat Absorption andMetabolism 175Dirk-Jan Reijngoud and Henkjan J. Verkade 7.1 Introduction 175 7.2 Biochemistry of Fat Absorption 176 7.3 Isotope Model 178 7.4 Study Design/Infusion Protocols 179 7.5 Analytical Equipment 181 7.6 Analytical Conditions 181 7.7 Accuracy and Precision 183 7.8 Calculations 184 7.9 Clinical Applications 187 7.10 Future Perspectives 191 References 193 8 Materno-Fetal Lipid Kinetics 197Elvira Larqué, Hans Demmelmair, and Berthold Koletzko 8.1 Introduction 197 8.2 Biochemistry of Placental Lipid Transport 198 8.3 Investigation of Fatty Acid Metabolism Using Stable Isotopes 200 8.4 Mass Spectrometry Methods 202 8.5 Clinical Studies with Fatty Acids Labeled with Stable Isotopes in Healthy and Complicated Pregnancies 203 8.6 Calculations 207 8.7 Future Perspectives 209 Acknowledgments 210 References 210 9 Stable Isotope Applications in Human In Vivo Placental and Fetal Research 213Chris H.P. van den Akker 9.1 Introduction 213 9.2 Investigation of FetalMetabolism Using Stable Isotopes 214 9.3 Study Designs and Models 215 9.4 Infusion Protocols and Clinical Applications 216 9.5 Necessary Additional Clinical Parameters to be Analyzed 218 9.6 Necessary Analytical Mass-Spectrometry Equipment and Analytical Conditions 218 9.7 Calculations 219 9.8 Future Perspectives 222 References 222 10 Obesity 225Margriet Veldhorst and Henk Schierbeek 10.1 Introduction 225 10.2 Singly and Doubly LabeledWater 226 10.3 Substrate Oxidation 237 10.4 Glucose Metabolism 238 10.5 Fat Metabolism 239 10.6 Protein Turnover 242 10.7 Calculations 246 10.8 Discussion and Future Perspectives 249 References 250 11 Inborn Errors of Metabolism 258Hidde H. Huidekoper, Frits A.Wijburg, and Ronald J.A.Wanders 11.1 Introduction 258 11.2 Stable Isotope Techniques 260 11.3 Analytical Equipment and Methods 267 11.4 Study Protocol: Quantifying Endogenous Galactose Production 269 11.5 Calculations 271 11.6 Discussion 276 11.7 Future Perspectives 277 References 278 12 Renal Disease and Dialysis 284Gregorio P.Milani, Sander F. Garrelfs, and Michiel J.S. Oosterveld 12.1 Introduction 284 12.2 Total BodyWater and Its Distribution 286 12.3 Protein Metabolism in Chronic Kidney Disease 291 12.4 Dialysis – Metabolic Consequences and Nutrient Losses 293 12.5 Primary Hyperoxalurias 295 12.6 Clinical Applications 298 12.7 Calculations 303 12.8 Discussion 308 12.9 Future Perspectives 310 References 310 13 Application in Oxidative Stress and Glutathione Metabolism in Preterm Infants 320Denise Rook and Henk Schierbeek 13.1 Introduction 320 13.2 Biochemistry/Model 321 13.3 Guidelines and Safety Procedures 323 13.4 Mass Spectrometry Methods 323 13.5 Materials and Methods 324 13.6 Clinical Application (A Practical Example of a Study Protocol) 327 13.7 Calculations 329 13.8 Discussion and Future Perspectives 330 References 331 14 Nutrient Digestion and Absorption During Intestinal Malfunction and Diseases 336Margot Fijlstra 14.1 Introduction 336 14.2 Clinical Application 340 References 357 Index 365

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Book SynopsisDescribes experimental methods for investigating the function of pumps, channels and transporters Covers new emerging analytical methods used to study ion transport membrane proteins such as single-molecule spectroscopy Details a wide range of electrophysiological techniques and spectroscopic methods used to analyze the function of ion channels, ion pumps and transporters Covers state-of-the art analytical methods to study ion pumps, channels, and transporters, and where analytical chemistry can make further contributions Trade Review"Overall Pumps, channels and transporters: methods of functional analysis is an excellent book full of useful, detailed information and well worth reading whether you are an experienced cellular biologist or just a curious science undergraduate." (Chemistry in Australia 2016)Table of ContentsPreface xv List of Contributors xix 1 Introduction 1Mohammed A. A. Khalid and Ronald J. Clarke 1.1 History 1 1.2 Energetics of Transport 6 1.3 Mechanistic Considerations 7 1.4 Ion Channels 8 1.4.1 Voltage-Gated 8 1.4.2 Ligand-Gated 9 1.4.3 Mechanosensitive 9 1.4.4 Light-Gated 9 1.5 Ion Pumps 10 1.5.1 ATP-Activated 10 1.5.2 Light-Activated 11 1.5.3 Redox-Linked 12 1.6 Transporters 13 1.6.1 Symporters and Antiporters 13 1.6.2 Na+-Linked and H+-Linked 14 1.7 Diseases of Ion Channels, Pumps, and Transporters 15 1.7.1 Channelopathies 15 1.7.2 Pump Dysfunction 17 1.7.3 Transporter Dysfunction 18 1.8 Conclusion 18 References 19 2 Study of Ion Pump Activity Using Black Lipid Membranes 23Hans-Jürgen Apell and Valerij S. Sokolov 2.1 Introduction 23 2.2 Formation of Black Lipid Membranes 24 2.3 Reconstitution in Black Lipid Membranes 25 2.3.1 Reconstitution of Na+,K+-ATPase in Black Lipid Membranes 25 2.3.2 Recording Transient Currents with Membrane Fragments Adsorbed to a Black Lipid Membrane 26 2.4 The Principles of Capacitive Coupling 28 2.4.1 Dielectric Coefficients 29 2.5 The Gated-Channel Concept 31 2.6 Relaxation Techniques 34 2.6.1 Concentration-Jump Methods 34 2.6.2 Charge-Pulse Method 39 2.7 Admittance Measurements 39 2.8 The Investigation of Cytoplasmic and Extracellular Ion Access Channels in the Na+,K+-ATPase 42 2.9 Conclusions 43 References 45 3 Analyzing Ion Permeation in Channels and Pumps Using Patch-Clamp Recording 51Andrew J. Moorhouse, Trevor M. Lewis, and Peter H. Barry 3.1 Introduction 51 3.2 Description of the Patch-Clamp Technique 52 3.2.1 Development of Whole-Cell Dialysis with Voltage-Clamp 52 3.3 Patch-Clamp Measurement and Analysis of Single Channel Conductance 54 3.3.1 Conductance and Ohm’s Law 54 3.3.2 Conductance of Channels versus Pumps 56 3.3.3 Fluctuation Analysis 57 3.3.4 Single Channel Recordings 61 3.4 Determining Ion Selectivity and Relative Permeation in Whole-Cell Recordings 67 3.4.1 Dilution Potential Measurements 67 3.4.2 Bi-Ionic Potential Measurements 69 3.4.3 Voltage and Solution Control in Whole-Cell Patch-Clamp Recordings 70 3.4.4 Ion Shift Effects During Whole-Cell Patch-Clamp Experiments 71 3.4.5 Liquid Junction Potential Corrections 72 3.5 Influence of Voltage Corrections in Quantifying Ion Selectivity in Channels 74 3.5.1 Analysis of Counterion Permeation in Glycine Receptor Channels 74 3.5.2 Analysis of Anion-Cation Permeability in Cation-Selective Mutant Glycine Receptor Channels 75 3.6 Ion Permeation Pathways through Channels and Pumps 76 3.6.1 The Ion Permeation Pathway in Pentameric Ligand-Gated Ion Channels 76 3.6.1.1 Extracellular and Intracellular Components of the Permeation Pathway 78 3.6.1.2 The TM2 Pore is the Primary Ion Selectivity Filter 79 3.6.2 Ion Permeation Pathways in Pumps Identified Using Patch-Clamp 80 3.6.2.1 Palytoxin Uncouples the Occluded Gates of the Na+,K+-ATPase 81 3.7 Conclusions 82 References 83 4 Probing Conformational Transitions of Membrane Proteins with Voltage Clamp Fluorometry (VCF) 89Thomas Friedrich 4.1 Introduction 89 4.2 Description of The Vcf Technique 90 4.2.1 Generation of Single-Cysteine Reporter Constructs, Expression in Xenopus laevis Oocytes, Site-Directed Fluorescence Labeling 90 4.2.2 VCF Instrumentation 91 4.2.3 Technical Precautions and Controls 93 4.3 Perspectives from Early Measurements on Voltage-Gated K+ Channels 95 4.3.1 Early Results Obtained with VCF on Voltage-Gated K+ Channels 95 4.3.2 Probing the Environmental Changes: Fluorescence Spectra, Anisotropy, and the Effects of Quenchers 98 4.4 Vcf Applied to P-Type Atpases 100 4.4.1 Structural and Functional Aspects of Na+, K+- and H+,K+-ATPase 100 4.4.2 The N790C Sensor Construct of Sheep Na+,K+-ATPase α1-Subunit 102 4.4.2.1 Probing Voltage-Dependent Conformational Changes of Na+,K+-ATPase 103 4.4.2.2 The Influence of Intracellular Na+ Concentrations 107 4.4.3 The Rat Gastric H+,K+-ATPase S806C Sensor Construct 108 4.4.3.1 Voltage-Dependent Conformational Shifts of the H+,K+-ATPase Sensor Construct S806C During the H+ Transport Branch 109 4.4.3.2 An Intra- or Extracellular Access Channel of the Proton Pump? 110 4.4.3.3 Effects of Extracellular Ligands: K+ and Na+ 111 4.4.4 Probing Intramolecular Distances by Double Labeling and FRET 113 4.5 Conclusions and Perspectives 116 References 117 5 Patch Clamp Analysis of Transporters via Pre-Steady-State Kinetic Methods 121Christof Grewer 5.1 Introduction 121 5.2 Patch Clamp Analysis of Secondary-Active Transporter Function 122 5.2.1 Patch Clamp Methods 122 5.2.2 Whole-Cell Recording 124 5.2.3 Recording from Excised Patches 124 5.3 Perturbation Methods 125 5.3.1 Concentration Jumps 126 5.3.2 Voltage Jumps 129 5.4 Evaluation and Interpretation of Pre-Steady-State Kinetic Data 130 5.4.1 Integrating Rate Equations that Describe Mechanistic Transport Models 131 5.4.2 Assigning Kinetic Components to Elementary processes in the Transport Cycle 131 5.5 Mechanistic Insight into Transporter Function 133 5.5.1 Sequential Binding Mechanism 133 5.5.2 Electrostatics 134 5.5.3 Structure-Function Analysis 134 5.6 Case Studies 136 5.6.1 Glutamate Transporter Mechanism 136 5.6.2 Electrogenic Charge Movements Associated with the Electroneutral Amino Acid Exchanger ASCT2 137 5.7 Conclusions 139 References 139 6 Recording of Pump and Transporter Activity Using Solid-Supported Membranes (SSM-Based Electrophysiology) 147Francesco Tadini-Buoninsegni and Klaus Fendler 6.1 Introduction 147 6.2 The Instrument 148 6.2.1 Rapid Solution Exchange Cuvette 149 6.2.2 Setup and Flow Protocols 150 6.2.3 Protein Preparations 151 6.2.4 Commercial Instruments 152 6.3 Measurement Procedures, Data Analysis, and Interpretation 152 6.3.1 Current Measurement, Signal Analysis, and Reconstruction of Pump Currents 152 6.3.2 Voltage Measurement 156 6.3.3 Solution Exchange Artifacts 157 6.4 P-Type Atp ases Investigated by Ssm-Based Electrophysiology 159 6.4.1 Sarcoplasmic Reticulum Ca2+-ATPase 159 6.4.2 Human Cu+-ATPases ATP7A and ATP7B 163 6.5 Secondary Active Transporters 165 6.5.1 Antiport: Assessing the Forward and Reverse Modes of the NhaA Na+/H+ Exchanger of E. coli 166 6.5.2 Cotransport: A Sugar-Induced Electrogenic Partial Reaction in the Lactose Permease LacY of E. coli 168 6.5.3 The Glutamate Transporter EAAC1: A Robust Electrophysiological Assay with High Information Content 170 6.6 Conclusions 172 References 173 7 Stopped-Flow Fluorimetry Using Voltage-Sensitive Fluorescent Membrane Probes 179Ronald J. Clarke and Mohammed A. A. Khalid 7.1 Introduction 179 7.2 Basics of the Stopped-Flow Technique 181 7.2.1 Flow Cell Design 181 7.2.2 Rapid Data Acquisition 181 7.2.3 Dead Time 183 7.3 Covalent Versus Noncovalent Fluorescence Labeling 184 7.3.1 Intrinsic Fluorescence 185 7.3.2 Covalently Bound Extrinsic Fluorescent Probes 186 7.3.3 Noncovalently Bound Extrinsic Fluorescent Probes 187 7.4 Classes of Voltage-Sensitive Dyes 188 7.4.1 Slow Dyes 188 7.4.2 Fast Dyes 190 7.5 Measurement of the Kinetics of the Na+,K+-Atpase 193 7.5.1 Dye Concentration 194 7.5.2 Excitation Wavelength and Light Source 197 7.5.3 Monochromators and Filters 198 7.5.4 Photomultiplier and Voltage Supply 199 7.5.5 Reactions Detected by RH421 200 7.5.6 Origin of the RH421 Response 202 7.6 Conclusions 204 References 204 8 Nuclear Magnetic Resonance Spectroscopy 211Philip W. Kuchel 8.1 Introduction 211 8.1.1 Definition of NMR 212 8.1.2 Why So Useful? 212 8.1.3 Magnetic Polarization 212 8.1.4 Larmor Equation 213 8.1.5 Chemical Shift 213 8.1.6 Free Induction Decay 214 8.1.7 Pulse Excitation 215 8.1.8 Relaxation Times 217 8.1.9 Splitting of Resonance Lines 217 8.1.10 Measuring Membrane Transport 217 8.2 Covalently-Induced Chemical Shift Differences 218 8.2.1 Arginine Transport 218 8.2.2 Other Examples 220 8.3 Shift-Reagent-Induced Chemical Shift Differences 220 8.3.1 DyPPP 220 8.3.2 TmDTPA and TmDOTP 220 8.3.3 Fast Cation Exchange 220 8.4 pH-Induced Chemical Shift Differences 223 8.4.1 Orthophosphate 223 8.4.2 Methylphosphonate 224 8.4.3 Triethylphosphate: 31P Shift Reference 224 8.5 Hydrogen-Bond-Induced Chemical Shift Differences 225 8.5.1 Phosphonates: DMMP 225 8.5.2 HPA 225 8.5.3 Fluorides 227 8.6 Ionic-Environment-Induced Chemical Shift Differences 229 8.6.1 Cs+ Transport 229 8.7 Relaxation Time Differences 229 8.7.1 Mn2+ Doping 229 8.8 Diffusion Coefficient Differences 231 8.8.1 Stejskal-Tanner Plot 231 8.8.2 Andrasko’s Method 231 8.9 Some Subtle Spectral Effects 233 8.9.1 Scalar (J) Coupling Differences 233 8.9.2 Endogenous Magnetic Field Gradients 233 8.9.2.1 Magnetic Induction and Magnetic Field Strength 234 8.9.2.2 Magnetic Field Gradients Across Cell Membranes and CO Treatment of RBCs 234 8.9.2.3 Exploiting Magnetic Field Gradients in Membrane Transport Studies 235 8.9.3 Residual Quadrupolar (νQ) Coupling 235 8.10 A Case Study: The Stoichiometric Relationship Between the Number of Na+ Ions Transported per Molecule of Glucose Consumed in Human Rbcs 236 8.11 Conclusions 239 References 239 9 Time-Resolved and Surface-Enhanced Infrared Spectroscopy 245Joachim Heberle 9.1 Introduction 245 9.2 Basics of Ir Spectroscopy 246 9.2.1 Vibrational Spectroscopy 246 9.2.2 FTIR Spectroscopy 247 9.2.3 IR Spectra of Biological Compounds 248 9.2.4 Difference Spectroscopy 250 9.3 Reflection Techniques 250 9.3.1 Attenuated Total Reflection 250 9.3.2 Surface-Enhanced IR Absorption 251 9.4 Application to Electron-Transferring Proteins 252 9.4.1 Cytochrome c 252 9.4.2 Cytochrome c Oxidase 253 9.5 Time-Resolved ir Spectroscopy 254 9.5.1 The Rapid-Scan Technique 254 9.5.2 The Step-Scan Technique 255 9.5.3 Tunable QCLs 255 9.6 Applications to Retinal Proteins 256 9.6.1 Bacteriorhodopsin 256 9.6.2 Channelrhodopsin 260 9.7 Conclusions 263 References 264 10 Analysis of Membrane-Protein Complexes by Single-Molecule Methods 269Katia Cosentino, Stephanie Bleicken, and Ana J. García-Sáez 10.1 Introduction 269 10.2 Fluorophores for Single Particle Labeling 270 10.3 Principles of Fluorescence Correlation Spectroscopy 271 10.3.1 Analysis of Molecular Complexes by Two-Color FCS 275 10.3.2 FCS Variants to Study Lipid Membranes 275 10.3.3 FCS Applications to Membranes 278 10.4 Principle and Analysis of Single-Molecule Imaging 279 10.4.1 TIRF Microscopy 280 10.4.2 Single-Molecule Detection 282 10.4.3 Single Particle Tracking and Trajectory Analysis 284 10.5 Complex Dynamics and Stoichiometry by Single-Molecule Microscopy 285 10.5.1 Application to Single-Molecule Stoichiometry Analysis 285 10.5.2 Application to Kinetics Processes in Cell Membranes 290 10.6 Fcs Versus Spt 291 References 291 11 Probing Channel, Pump, and Transporter Function Using Single-Molecule Fluorescence 299Eve E. Weatherill, John S. H. Danial, and Mark I. Wallace 11.1 Introduction 299 11.1.1 Basic Principles 300 11.2 Practical Considerations 300 11.2.1 Observables 301 11.2.2 Apparatus 301 11.2.3 Labels 302 11.2.4 Bilayers 303 11.3 smf Imaging 303 11.3.1 Fluorescence Colocalization 304 11.3.2 Conformational Changes 306 11.3.3 Superresolution Microscopy 307 11.4 Single Molecule Förster Resonance Energy Transfer 308 11.4.1 Interactions/Stoichiometry 308 11.4.2 Conformational Changes 309 11.5 Single-Molecule Counting by Photobleaching 312 11.6 Optical Channel Recording 314 11.7 Simultaneous Techniques 315 11.8 Summary 318 References 318 12 Electron Paramagnetic Resonance: Site-Directed Spin Labeling 327Louise J. Brown and Joanna E. Hare 12.1 Introduction 327 12.1.1 Development of EPR as a Tool for Structural Biology 329 12.1.2 SDSL-EPR: A Complementary Approach to Determine Structure-Function Relationships 330 12.2 Basics of the Epr Method 331 12.2.1 Physical Basis of the EPR Signal 331 12.2.2 Spin Labeling 333 12.2.3 EPR Instrumentation 336 12.3 Structural and Dynamic Information from Sdsl-Epr 336 12.3.1 Mobility Measurements 336 12.3.2 Solvent Accessibility 341 12.4 Distance Measurements 345 12.4.1 Interspin Distance Measurements 345 12.4.2 Continuous Wave 347 12.4.3 Pulsed Methods: DEER 349 12.5 Challenges 353 12.5.1 New Labels 353 12.5.2 Spin-Label Flexibility 355 12.5.3 Production and Reconstitution Challenges: Nanodiscs 355 12.6 Conclusions 356 References 357 13 Radioactivity-Based Analysis of Ion Transport 367Ingolf Bernhardt and J. Clive Ellory 13.1 Introduction 367 13.2 Membrane Permeability for Electroneutral Substances and Ions 368 13.3 Kinetic Considerations 370 13.4 Techniques for Ion Flux Measurements 371 13.4.1 Conventional Methods 371 13.4.2 Alternative Method 373 13.5 Kinetic Analysis of Ion Transporter Properties 375 13.6 Selected Cation Transporter Studies on Red Blood Cells 376 13.6.1 K+,Cl− Cotransport (KCC) 378 13.6.2 Residual Transport 378 13.7 Combination of Radioactive Isotope Studies with Methods using Fluorescent Dyes 379 13.8 Conclusions 382 References 383 14 Cation Uptake Studies with Atomic Absorption Spectrophotometry (Aas) 387Thomas Friedrich 14.1 Introduction 387 14.2 Overview of the Technique of Aas 389 14.2.1 Historical Account of AAS with Flame Atomization 390 14.2.2 Element-Specific Radiation Sources 391 14.2.3 Electrothermal Atomization in Heated Graphite Tubes 392 14.2.4 Correction for Background Absorption 394 14.3 The Expression System of Xenopus laevis Oocytes for Cation Flux Studies: Practical Considerations 395 14.4 Experimental Outline of the Aas Flux Quantification Technique 395 14.5 Representative Results Obtained with the Aas Flux Quantification Technique 397 14.5.1 Reaction Cycle of P-Type ATPases 398 14.5.2 Rb+ Uptake Kinetics: Inhibitor Sensitivity 398 14.5.3 Dependence of Rb+ Transport of Gastric H+,K+-ATPase on Extra- and Intracellular pH 400 14.5.4 Determination of Na+,K+-ATPase Transport Stoichiometry and Voltage Dependence of H+,K+-ATPase Rb+ Transport 403 14.5.5 Effects of C-Terminal Deletions of the H+,K+-ATPase α-Subunit 404 14.5.6 Li+ and Cs+ Uptake Studies 405 14.6 Concluding Remarks 407 References 408 15 Long Timescale Molecular Simulations for Understanding Ion Channel Function 411Ben Corry 15.1 Introduction 411 15.2 Fundamentals of Md Simulation 412 15.2.1 The Main Idea 412 15.2.2 Force Fields 414 15.2.3 O ther Simulation Considerations 416 15.2.4 Why Do MD Simulations Take So Much Computational Power? 416 15.2.4.1 Force Calculations 417 15.2.4.2 Time Step 417 15.3 Simulation Duration and Simulation Size 418 15.4 Historical Development of Long Md Simulations 421 15.5 Limitations and Challenges Facing Md Simulations 423 15.5.1 Force Field and Algorithm Accuracy 423 15.5.2 Sampling Problems 424 15.6 Example Simulations of Ion Channels 425 15.6.1 Simulations of Ion Permeation 425 15.6.2 Simulations of Ion Selectivity 428 15.6.3 Simulations of Channel Gating 432 15.7 Conclusions 433 References 436 Index 443 Chemical Analysis: A Series of Monographs on Analytical Chemistry and its Applications 461

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Book SynopsisThis book provides an introduction to physical chemistry that is directed toward applications to the biological sciences. Advanced mathematics is not required. This book can be used for either a one semester or two semester course, and as a reference volume by students and faculty in the biological sciences.Table of ContentsPreface to First Edition xv Preface to Second Edition xvii THERMODYNAMICS 1 1. Heat, Work, and Energy 3 1.1 Introduction 3 1.2 Temperature 4 1.3 Heat 5 1.4 Work 6 1.5 Definition of Energy 9 1.6 Enthalpy 11 1.7 Standard States 12 1.8 Calorimetry 13 1.9 Reaction Enthalpies 16 1.10 Temperature Dependence of the Reaction Enthalpy 18 References 19 Problems 20 2. Entropy and Gibbs Energy 23 2.1 Introduction 23 2.2 Statement of the Second Law 24 2.3 Calculation of the Entropy 26 2.4 Third Law of Thermodynamics 28 2.5 Molecular Interpretation of Entropy 29 2.6 Gibbs Energy 30 2.7 Chemical Equilibria 32 2.8 Pressure and Temperature Dependence of the Gibbs Energy 35 2.9 Phase Changes 36 2.10 Additions to the Gibbs Energy 39 Problems 40 3. Applications of Thermodynamics to Biological Systems 43 3.1 Biochemical Reactions 43 3.2 Metabolic Cycles 45 3.3 Direct Synthesis of ATP 49 3.4 Establishment of Membrane Ion Gradients by Chemical Reactions 51 3.5 Protein Structure 52 3.6 Protein Folding 60 3.7 Nucleic Acid Structures 63 3.8 DNA Melting 67 3.9 RNA 71 References 72 Problems 73 4. Thermodynamics Revisited 77 4.1 Introduction 77 4.2 Mathematical Tools 77 4.3 Maxwell Relations 78 4.4 Chemical Potential 80 4.5 Partial Molar Quantities 83 4.6 Osmotic Pressure 85 4.7 Chemical Equilibria 87 4.8 Ionic Solutions 89 References 93 Problems 93 CHEMICAL KINETICS 95 5. Principles of Chemical Kinetics 97 5.1 Introduction 97 5.2 Reaction Rates 99 5.3 Determination of Rate Laws 101 5.4 Radioactive Decay 104 5.5 Reaction Mechanisms 105 5.6 Temperature Dependence of Rate Constants 108 5.7 Relationship Between Thermodynamics and Kinetics 112 5.8 Reaction Rates Near Equilibrium 114 5.9 Single Molecule Kinetics 116 References 118 Problems 118 6. Applications of Kinetics to Biological Systems 121 6.1 Introduction 121 6.2 Enzyme Catalysis: The Michaelis–Menten Mechanism 121 6.3 α-Chymotrypsin 126 6.4 Protein Tyrosine Phosphatase 133 6.5 Ribozymes 137 6.6 DNA Melting and Renaturation 142 References 148 Problems 149 QUANTUM MECHANICS 153 7. Fundamentals of Quantum Mechanics 155 7.1 Introduction 155 7.2 Schrödinger Equation 158 7.3 Particle in a Box 159 7.4 Vibrational Motions 162 7.5 Tunneling 165 7.6 Rotational Motions 167 7.7 Basics of Spectroscopy 169 References 173 Problems 174 8. Electronic Structure of Atoms and Molecules 177 8.1 Introduction 177 8.2 Hydrogenic Atoms 177 8.3 Many-Electron Atoms 181 8.4 Born–Oppenheimer Approximation 184 8.5 Molecular Orbital Theory 186 8.6 Hartree–Fock Theory and Beyond 190 8.7 Density Functional Theory 193 8.8 Quantum Chemistry of Biological Systems 194 References 200 Problems 201 SPECTROSCOPY 203 9. X-ray Crystallography 205 9.1 Introduction 205 9.2 Scattering of X-Rays by a Crystal 206 9.3 Structure Determination 208 9.4 Neutron Diffraction 212 9.5 Nucleic Acid Structure 213 9.6 Protein Structure 216 9.7 Enzyme Catalysis 219 References 222 Problems 223 10. Electronic Spectra 225 10.1 Introduction 225 10.2 Absorption Spectra 226 10.3 Ultraviolet Spectra of Proteins 228 10.4 Nucleic Acid Spectra 230 10.5 Prosthetic Groups 231 10.6 Difference Spectroscopy 233 10.7 X-Ray Absorption Spectroscopy 236 10.8 Fluorescence and Phosphorescence 236 10.9 RecBCD: Helicase Activity Monitored by Fluorescence 240 10.10 Fluorescence Energy Transfer: A Molecular Ruler 241 10.11 Application of Energy Transfer to Biological Systems 243 10.12 Dihydrofolate Reductase 245 References 247 Problems 248 11. Circular Dichroism, Optical Rotary Dispersion, and Fluorescence Polarization 253 11.1 Introduction 253 11.2 Optical Rotary Dispersion 254 11.3 Circular Dichroism 256 11.4 Optical Rotary Dispersion and Circular Dichroism of Proteins 257 11.5 Optical Rotation and Circular Dichroism of Nucleic Acids 259 11.6 Small Molecule Binding to DNA 260 11.7 Protein Folding 263 11.8 Interaction of DNA with Zinc Finger Proteins 266 11.9 Fluorescence Polarization 267 11.10 Integration of HIV Genome Into Host Genome 269 11.11 α-Ketoglutarate Dehydrogenase 270 References 272 Problems 273 12. Vibrations in Macromolecules 277 12.1 Introduction 277 12.2 Infrared Spectroscopy 278 12.3 Raman Spectroscopy 279 12.4 Structure Determination with Vibrational Spectroscopy 281 12.5 Resonance Raman Spectroscopy 283 12.6 Structure of Enzyme–Substrate Complexes 286 12.7 Conclusion 287 References 287 Problems 288 13. Principles of Nuclear Magnetic Resonance and Electron Spin Resonance 289 13.1 Introduction 289 13.2 NMR Spectrometers 292 13.3 Chemical Shifts 293 13.4 Spin–Spin Splitting 296 13.5 Relaxation Times 298 13.6 Multidimensional NMR 300 13.7 Magnetic Resonance Imaging 306 13.8 Electron Spin Resonance 306 References 310 Problems 310 14. Applications of Magnetic Resonance to Biology 315 14.1 Introduction 315 14.2 Regulation of DNA Transcription 315 14.3 Protein–DNA Interactions 318 14.4 Dynamics of Protein Folding 320 14.5 RNA Folding 322 14.6 Lactose Permease 325 14.7 Proteasome Structure and Function 328 14.8 Conclusion 329 References 329 STATISTICAL MECHANICS 331 15. Fundamentals of Statistical Mechanics 333 15.1 Introduction 333 15.2 Kinetic Model of Gases 333 15.3 Boltzmann Distribution 338 15.4 Molecular Partition Function 343 15.5 Ensembles 346 15.6 Statistical Entropy 349 15.7 Helix-Coil Transition 350 References 353 Problems 354 16. Molecular Simulations 357 16.1 Introduction 357 16.2 Potential Energy Surfaces 358 16.3 Molecular Mechanics and Docking 364 16.4 Large-Scale Simulations 365 16.5 Molecular Dynamics 367 16.6 Monte Carlo 373 16.7 Hybrid Quantum/Classical Methods 373 16.8 Helmholtz and Gibbs Energy Calculations 375 16.9 Simulations of Enzyme Reactions 376 References 379 Problems 379 SPECIAL TOPICS 383 17. Ligand Binding to Macromolecules 385 17.1 Introduction 385 17.2 Binding of Small Molecules to Multiple Identical Binding Sites 385 17.3 Macroscopic and Microscopic Equilibrium Constants 387 17.4 Statistical Effects in Ligand Binding to Macromolecules 389 17.5 Experimental Determination of Ligand Binding Isotherms 392 17.6 Binding of Cro Repressor Protein to DNA 395 17.7 Cooperativity in Ligand Binding 397 17.8 Models for Cooperativity 402 17.9 Kinetic Studies of Cooperative Binding 406 17.10 Allosterism 408 References 412 Problems 412 18. Hydrodynamics of Macromolecules 415 18.1 Introduction 415 18.2 Frictional Coefficient 415 18.3 Diffusion 418 18.4 Centrifugation 421 18.5 Velocity Sedimentation 422 18.6 Equilibrium Centrifugation 424 18.7 Preparative Centrifugation 425 18.8 Density Centrifugation 427 18.9 Viscosity 428 18.10 Electrophoresis 429 18.11 Peptide-Induced Conformational Change of a Major Histocompatibility Complex Protein 432 18.12 Ultracentrifuge Analysis of Protein–DNA Interactions 434 References 435 Problems 435 19. Mass Spectrometry 441 19.1 Introduction 441 19.2 Mass Analysis 441 19.3 Tandem Mass Spectrometry (MS/MS) 445 19.4 Ion Detectors 445 19.5 Ionization of the Sample 446 19.6 Sample Preparation/Analysis 449 19.7 Proteins and Peptides 450 19.8 Protein Folding 452 19.9 Other Biomolecules 455 References 455 Problems 456 APPENDICES 457 Appendix 1. Useful Constants and Conversion Factors 459 Appendix 2. Structures of the Common Amino Acids at Neutral pH 461 Appendix 3. Common Nucleic Acid Components 463 Appendix 4. Standard Gibbs Energies and Enthalpies of Formation at 298 K, 1 atm, pH 7, and 0.25 M Ionic Strength 465 Appendix 5. Standard Gibbs Energy and Enthalpy Changes for Biochemical Reactions at 298 K, 1 atm, pH 7.0, pMg 3.0, and 0.25M Ionic Strength 467 Appendix 6. Introduction to Electrochemistry 469 A6-1 Introduction 469 A6-2 Galvanic Cells 469 A6-3 Standard Electrochmical Potentials 471 A6-4 Concentration Dependence of the Electrochemical Potential 472 A6-5 Biochemical Redox Reactions 473 References 473 Index 475

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