Yuji Sasanuma

Conformational Analysis of Polymers (eBook, ePUB)

Methods and Techniques for Structure-Property Relationships and Molecular Design

• Format: ePub

Produktbeschreibung

Conformational Analysis of Polymers Comprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistry Connecting 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 methods Providing 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.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 496
• Erscheinungstermin: 31. März 2023
• Englisch
• ISBN-13: 9781119716662
• Artikelnr.: 67737956

Autorenporträt

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.

Inhaltsangabe

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