Conformational Analysis of Polymers - Methods Techniques for Structure Property Relationships Molecular

Informationen zum Autor Yuji Sasanuma, PhD was an associate professor in the Department of Applied Chemistry and Biotechnology and presided over the Environmentally-Friendly Polymeric Materials Laboratory at Chiba University. He had given lectures on statistical mechanics and polymer physical chemistry for both undergraduate and graduate courses. Klappentext Conformational Analysis of PolymersComprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistryConnecting varied issues to demonstrate the impact on areas like biodegradability, environmental friendliness, structure-property relationship, and molecular design, Conformational Analysis of Polymers introduces theoretical methods and experimental techniques to analyze physical polymer chemistry.Opening with a description of fundamental concepts and then describing the conformational characteristics of various polymers, including different heteroatoms and chemical species, the text continues onto the applications of density functional theory (DFT) to polymer crystals and structure-property relationships. The book concludes by bringing these issues together to demonstrate their practical impact on different areas of the field.Various methods and techniques, including DFT, statistical mechanics, NMR, spectroscopy, and molecular orbital theory, are also covered.Written by a highly qualified author, Conformational Analysis of Polymers explores sample topics such as:* Fundamentals of polymer physical chemistry: stereochemistry of polymers, models for polymeric chains, Flory-Huggins theory, and rubber elasticity* Quantum chemistry for polymers: ab initio molecular orbital theory, DFT, NMR parameters, and periodic DFT of polymer crystals* Statistical mechanics of polymeric chains: basic rotational isomeric state (RIS) scheme, refined RIS method, inversional-rotational isomeric state method, and probability theory for RIS scheme* Experimental techniques: NMR and scattering methodsProviding a timely update to the field of chain conformations of synthetic polymers and connecting fundamental theoretical approaches, experimental techniques, and case study applications; Conformational Analysis of Polymers is an essential resource for polymer chemists, physicists, and material scientists, industrial engineers who synthesize and process polymers, and academic researchers. Zusammenfassung Conformational Analysis of PolymersComprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistryConnecting varied issues to demonstrate the impact on areas like biodegradability, environmental friendliness, structure-property relationship, and molecular design, Conformational Analysis of Polymers introduces theoretical methods and experimental techniques to analyze physical polymer chemistry.Opening with a description of fundamental concepts and then describing the conformational characteristics of various polymers, including different heteroatoms and chemical species, the text continues onto the applications of density functional theory (DFT) to polymer crystals and structure-property relationships. The book concludes by bringing these issues together to demonstrate their practical impact on different areas of the field.Various methods and techniques, including DFT, statistical mechanics, NMR, spectroscopy, and molecular orbital theory, are also covered.Written by a highly qualified author, Conformational Analysis of Polymers explores sample topics such as:* Fundamentals of polymer physical chemistry: stereochemistry of polymers, models for polymeric chains, Flory-Huggins theory, and rubber elasticity* Quantum chemistry for polymers: ab initio molecular orbital theory, DFT, NMR parameters, and periodic DFT of polymer crystals* Statistical mechanics of polymeric chains: basic rotational isomeric state (RIS) scheme, refined ...

List of contents

Preface xii
 
Acknowledgments xvi
 
About the Author xvii
 
Acronyms xviii
 
Part I Fundamentals of Polymer Physical Chemistry 1
 
1 Stereochemistry of Polymers 3
 
1.1 Configuration 3
 
1.2 Connection Type of Monomeric Units 5
 
1.3 Nitrogen Inversion 5
 
1.4 Conformation 8
 
1.5 Secondary Structure 9
 
1.6 Double Helix 11
 
2 Models for Polymeric Chains 13
 
2.1 Spatial Configuration of Polymeric Chain 13
 
2.2 Freely Jointed Chain 13
 
2.3 Freely Rotating Chain 15
 
2.4 Simple Chain with Rotational Barrier 16
 
2.5 Gaussian Chain 17
 
3 Lattice Model 21
 
3.1 Lattice Model of Small Molecules 21
 
3.2 Flory-Huggins Theory 22
 
3.2.1 Entropy of Polymeric Chain 22
 
3.2.2 Enthalpy of Mixing 25
 
3.2.3 Chemical Potential 26
 
3.2.4 Excluded-Volume Effect I 28
 
3.2.5 Excluded-volume Effect II 32
 
3.2.6 Phase Equilibrium 35
 
3.3 Intrinsic Viscosity 36
 
3.3.1 Stockmayer-Fixman Plot 37
 
Exercise 38
 
4 Rubber Elasticity 41
 
4.1 Thermodynamics of Rubber Elasticity 41
 
4.2 Adiabatic Stretching: Gough-Joule Effect 45
 
4.3 Phenomenological Theory: Affine Model 46
 
4.4 Temperature Dependence of Chain Dimension in Rubber 48
 
Part II Quantum Chemistry 51
 
5 Ab Initio Molecular Orbital Theory 55
 
5.1 Schrödinger Equation 55
 
5.2 Wave Function 56
 
5.3 Basis Set 57
 
5.4 Hartree-Fock Method 58
 
5.5 Roothaan-Hall Equation 59
 
5.6 Electron Correlation 60
 
6 Density Functional Theory 63
 
6.1 Exchange and Correlation Functionals 65
 
6.2 Dispersion-force Correction 67
 
7 Solvent Effect 69
 
8 Statistical Thermodynamics for Quantum Chemistry 75
 
8.1 Translational Motion 76
 
8.2 Rotational Motion 77
 
8.3 Vibrational Motion 78
 
8.4 Electronic Excitation 80
 
8.5 Thermochemistry 81
 
9 NMR Parameters 85
 
9.1 Chemical Shift 86
 
9.1.1 Example: Determination of Reaction Process from NMR Chemical Shifts 88
 
9.2 Indirect Spin-Spin Coupling Constant 92
 
9.2.1 Example 1: Calculation of Vicinal Coupling Constants of Cyclic Compound 93
 
9.2.2 Example 2: Derivation of Karplus Equation and Its Application 95
 
10 Periodic Quantum Chemistry 99
 
10.1 Direct Lattice and Reciprocal Lattice 99
 
10.2 Bloch Function 100
 
10.3 One-electron Crystal Orbital 101
 
10.4 Structural Optimization 102
 
10.5 Crystal Elasticity 104
 
10.6 Vibrational Calculation 108
 
10.7 Thermal Chemistry 110
 
10.8 Cohesive (Interchain Interaction) Energy 112
 
Part III Statistical Mechanics of Chain Molecules: Rotational Isomeric State Scheme 115
 
11 Conventional RIS Scheme 117
 
11.1 Chain Dimension 121
 
12 Refined RIS Scheme 125
 
12.1 RIS Scheme Including Middle-range Intramolecular Interactions 129
 
13 Inversional-Rotational Isomeric State (IRIS) Scheme 137
 
13.1 Pseudoasymmetry for Polyamines 137
 
13.2 Inversional-Rotational Isomerization 137
 
13.3 Statistical Weight Matrices of Meso and Racemo di-MEDA 138
 
13.4 Statistical Weight Matrices of PEI 139
 
13.5 Diad Probability and Bond Conformation 142
 
13.6 Characteristic Ratio 144
 
13.7 Orientational Correlation Between Bonds 145
 
13.8 Solubility of Polyamines 148
 
14 RIS Scheme Combined with Stochastic Proces

Product details

• Authors: Sasanuma, Yuji Sasanuma, Yuji (Chiba University) Sasanuma
• Publisher: Wiley, John and Sons Ltd
• Languages: English
• Product format: Hardback
• Released: 28.02.2023
• EAN: 9781119716358
• ISBN: 978-1-119-71635-8
• No. of pages: 496
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Physical chemistry; Chemie, Analytische Chemie, Polymere, chemistry, polymer processing, Analytical Chemistry, Polymer Science & Technology, Polymerwissenschaft u. -technologie, Computational Chemistry u. Molecular Modeling, Computational Chemistry & Molecular Modeling, Polymerverarbeitung