Prediction of Polymer Properties

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ISBN: 9780824708214 | 0824708210
Cover: Hardcover
Copyright: 8/1/2002

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Newly revised and updated reference features the latest breakthroughs in the methodology of predicting polymer properties and its potential application to a wider variety of polymer types than previously thought possible.

Preface

Acknowledgements

Introduction

(21)

Properties of polymers

(3)

Group contribution techniques

(3)

Basic technique

(2)

An extension

(1)

Topological technique

(8)

Topology and geometry

(1)

Graph theory and connectivity indices

(1)

Nature and scope of the new approach

(6)

Interconversion between mole, weight and volume fractions

(1)

Outline of the remaining chapters of this book

(6)

References and notes for Chapter 1

(3)

Topological Method for Structure-Property Correlations

(35)

Review of connectivity index calculations for simple molecules

(5)

Extension of connectivity index calculations to polymers

(19)

General forms of the correlations in terms of connectivity indices

(5)

Backbone and side group portions of the connectivity indices

(3)

Shortest path across the backbone of a polymeric repeat Unit

(1)

Extensions for the calculation of some conformation-related properties

(2)

References and notes for Chapter 2

(1)

Volumetric Properties

(45)

Background information

(9)

Definitions and phenomenology

(4)

Simple empirical relationships

(4)

Synopsis of further treatment of volumetric properties

(1)

Correlation for the van der Waals volume

(12)

Development of the correlation

(8)

Nature of the correction terms used in the correlations

(3)

Examples of the predictive use of the correlation

(1)

Correlation for the molar volume at room temperature

(8)

Final equations for temperature dependences of volumetric properties

(2)

Introductory remarks

(1)

Polymers with Tg≥298K

(1)

Polymers with Tg<298K

(1)

Pressure-volume-temperature relationships

(7)

Effects of crystallinity

(7)

References and notes for Chapter 3

(3)

Thermodynamic Properties

102

(33)

Background information

102

(8)

Thermophysical properties

102

(1)

Thermodynamic properties

103

(3)

Heat capacity

106

(4)

Improvements in the ability to predict the heat capacities of polymers

110

(2)

Rotational degrees of freedom of the backbone and the side groups

112

(3)

Correlation for the heat capacity of ``solid'' polymers at room temperature

115

(5)

Correlation for the heat capacity of ``liquid'' polymers at room temperature

120

(6)

Correlation for the change in the heat capacity at the glass transition

126

(6)

Equations for thermodynamic properties as functions of temperature

132

(3)

References and notes for Chapter 4

133

(2)

Cohesive Energy and Solubility Parameter

135

(34)

Background information

135

(11)

Cohesive energy

135

(1)

Components of the cohesive energy

136

(1)

Solubility parameter

137

(5)

Components of the solubility parameter

142

(2)

Improvements in the ability to predict the cohesive energies and solubility parameters of polymers

144

(2)

Correlation for the Fedors-type cohesive energy

146

(5)

Correlation for the van Krevelen-type cohesive energy

151

(7)

Solubility parameter calculations

158

(4)

Correlation for dispersion component of the molar attraction constant

162

(7)

References and notes for Chapter 5

167

(2)

Transition and Relaxation Temperatures

169

(92)

Background information

169

(13)

Operational definition of the glass transition

169

(1)

Practical importance and common methods for measurement of Tg

170

(3)

Key physical aspects of the glass transition

173

(1)

Fundamental theoretical considerations concerning the glass transition

174

(1)

Quantitative structure-property relationships for Tg

175

(2)

Detailed simulations of the glass transition

177

(2)

Comprehensive list of factors determining Tg

179

(3)

Outline of remainder of this Chapter

182

(1)

Correlation for the glass transition temperature

182

(29)

Outline

182

(5)

The structural parameters

187

(11)

The correlation

198

(13)

Effects of number-average molecular weight

211

(6)

Effects of plasticization

217

(2)

Effects of crosslinking

219

(9)

A correlation

219

(7)

Other developments

226

(2)

Effects of tacticity

228

(3)

Secondary relaxations

231

(3)

Crystalline melting temperature

234

(7)

Homopolymers

234

(5)

Copolymers and crosslinked polymers

239

(2)

Tm/Tg as indicator of intrinsic crystallizability

241

(4)

Roles of Tg and Tm in determining the crystallization kinetics

245

(16)

Introductory remarks

245

(1)

Overall rate for isothermal crystallization

245

(3)

Overall rate for non-isothermal crystallization

248

(1)

Nucleation

249

(3)

Isothermal crystal growth rate from existing nuclei

252

(1)

References and notes for Chapter 6

252

(9)

Surface Tension and Interfacial Tension

261

(31)

Surface tension

261

(8)

Total surface tension

261

(5)

Components of surface tension

266

(3)

Interfacial tension

269

(3)

Adhesion

272

(1)

Improvements in the ability to predict surface tension and interfacial tension

273

(1)

Approximate ``master curve'' as a function of reduced temperature

274

(2)

Correlation for the molar parachor

276

(7)

Frontiers of interfacial modeling

283

(9)

References and notes for Chapter 7

290

(2)

Optical Properties

292

(32)

Background information

292

(9)

Types of optical properties

292

(1)

Refractive index and molar refraction

293

(3)

Optical losses

296

(2)

Stress-optic coefficient

298

(3)

Improvements in the ability to predict the refractive indices of polymers

301

(1)

Correlation for the refractive index at room temperature

302

(8)

Example of application: specific refractive index increments of solutions

310

(7)

Calculation of the molar refraction

317

(7)

References and notes for Chapter 8

321

(3)

Electrical Properties

324

(34)

Background information

324

(6)

Correlation for the dielectric constant at room temperature

330

(6)

Calculation of the molar polarization

336

(3)

Calculation of the effective dipole moment

339

(4)

Dissipation factor

343

(10)

Dielectric strength

353

(5)

References and notes for Chapter 9

355

(3)

Magnetic Properties

358

(10)

Background information

358

(2)

Correlation for the molar diamagnetic susceptibility

360

(8)

References and notes for Chapter 10

367

(1)

Mechanical Properties

368

(96)

Stress-strain behavior of polymers

368

(3)

Small-strain behavior: moduli, compliances, and Poisson's ratio

371

(30)

Definitions and phenomenology

371

(4)

Structure-property relationships for glassy polymers

375

(1)

Introductory remarks

375

(1)

Correlations by Seitz for the elastic moduli

375

(4)

Bulk modulus via molar Rao function

379

(7)

Shear modulus via molar Hartmann function

386

(7)

Thermosets

393

(1)

Structure-property relationships for rubbery polymers

394

(1)

Shear modulus

394

(4)

Bulk modulus and Young's modulus

398

(2)

Effects of anisotropy (orientation)

400

(1)

Large-strain behavior: failure mechanisms

401

(44)

Phenomenology

401

(1)

General mechanisms

401

(10)

Toughening by incorporating another phase

411

(3)

Structure-property relationships for the brittle fracture stress

414

(2)

Structure-property relationships for the yield stress of thermoplastics

416

(3)

Attempts to model rate dependence of yield stress of thermoplastics

419

(2)

Structure-property relationships for the crazing stress

421

(3)

Stress-strain curves of elastomers

424

(7)

Ductile thermoplastics at large extension ratios

431

(2)

Thermoset resins

433

(1)

General observations

433

(3)

Yield stress

436

(1)

Fracture toughness

437

(4)

Residual stresses

441

(3)

Effects of anisotropy (orientation)

444

(1)

Creep, Stress relaxation, fatigue and durability

445

(8)

Improvements in the ability to predict the mechanical properties

453

(11)

References and notes for Chapter 11

454

(10)

Properties of Polymers in Dilute Solutions

464

(35)

Background information

464

(18)

General considerations

464

(2)

Steric hindrance parameter

466

(1)

Characteristic ratio

467

(1)

Persistence length

468

(1)

Radius of gyration

469

(1)

Statistical chain (Kuhn) segment length

470

(1)

Intrinsic viscosity under theta conditions

471

(2)

Intrinsic viscosity away from theta conditions

473

(5)

Solution viscosity at small but finite concentrations

478

(4)

Correlation for the steric hindrance parameter

482

(6)

Definitions of the fitting variables

482

(1)

Development of the correlation

483

(5)

Calculation of the characteristic ratio

488

(3)

Correlation for the molar stiffness Function

491

(8)

References and notes for Chapter 12

497

(2)

Shear Viscosity

499

(44)

Definitions and general considerations

499

(3)

Dependence of melt zero-shear viscosity on average molecular weight

502

(3)

Dependence on critical molecular weight

502

(1)

A correlation for the critical molecular weight

503

(1)

Alternative correlation for critical molecular weight

504

(1)

Dependence of melt zero-shear viscosity on temperature

505

(14)

General relationships

505

(3)

Estimation of Enη∞ without using group contributions

508

(11)

Dependence of melt zero-shear viscosity on hydrostatic pressure

519

(1)

Melt zero-shear viscosity: summary, examples and possible refinements

520

(5)

Combined effects of shear rate and polydispersity on melt viscosity

525

(3)

Zero-shear viscosity of concentrated polymer solutions

528

(4)

Shear viscosity of dispersions of solid particles in fluids

532

(11)

References and notes for Chapter 13

541

(2)

Thermal Conductivity and Thermal Diffusivity

543

(12)

Background information

543

(7)

Definition and general considerations

543

(3)

Temperature dependence of the thermal conductivities of amorphous polymers

546

(2)

Thermal conductivities of amorphous polymers at room temperature

548

(1)

Improvements in the ability to predict the thermal conductivities of polymers

549

(1)

Direct correlation for the thermal conductivity at room temperature

550

(5)

References and notes for Chapter 14

554

(1)

Transport of Small Penetrant Molecules

555

(21)

Background information

555

(9)

Definitions and major industrial applications

555

(1)

The solution-diffusion mechanism

556

(5)

Theories, simulations and empirical correlations

561

(3)

Correlations for the permeability at room temperature

564

(12)

References and notes for Chapter 15

572

(4)

Thermal Stability

576

(22)

Background information

576

(9)

Definitions

576

(1)

Measurement of Thermal and thermooxidative stability

576

(2)

Mechanisms of weight loss during degradation

578

(2)

Effects of structure on thermal and thermooxidative stability

580

(1)

Qualitative summary of trends

580

(1)

Reactive molecular dynamics simulations

581

(2)

Quantitative structure-property relationships

583

(2)

Correlation for the molar thermal decomposition function

585

(13)

References and notes for Chapter 16

596

(2)

Extensions, Generalizations, Shortcuts, and Possible Directions for Future Work

598

(29)

Introduction

598

(2)

Examples of designer correlations

600

(8)

Glass transition temperatures of a family of polyimides

600

(1)

Glass transition temperatures of polyesters

601

(2)

Fedors-type cohesive energies of hydrocarbon polymers

603

(4)

Glass transition temperatures of hydrogenated styrenic polymers

607

(1)

Combination of new correlations and group contributions

608

(4)

Calculation of group contributions from the new correlations

608

(3)

Combined use of new correlations and group contributions

611

(1)

Calculation of the properties of alternating copolymers

612

(2)

Calculation of the properties of random copolymers

614

(3)

A software package implementing the key correlations

617

(4)

Utilization to provide input parameters for other types of methods

621

(1)

Possible directions for future work

622

(5)

References and notes for Chapter 17

625

(2)

Detailed Examples

627

(22)

Introductory remarks

627

(1)

Polystyrene

627

(14)

Random copolymers of styrene and oxytrimethylene

641

(8)

Morphologies of Multiphase Materials

649

(26)

Materials and morphologies

649

(6)

Interplay between thermodynamic and kinetic factors

655

(2)

Prediction of morphologies

657

(18)

Introductory remarks

657

(1)

Methods and examples of their use

657

(11)

Common themes

668

(2)

References and notes for Chapter 19

670

(5)

Properties of Multiphase Materials

675

(31)

General considerations

675

(1)

Analytical expressions

676

(15)

Thermoelastic properties

676

(13)

Transport properties

689

(2)

Numerical simulations

691

(15)

Thermoelastic and transport properties

691

(3)

Mechanical properties under large deformation

694

(1)

Overview of various methods

694

(2)

Understanding the influence of interfaces via simulations

696

(5)

References and notes for Chapter 20

701

(5)

Glossary: Symbols and Abbreviations

706

(18)

Terms starting with a lower-case letter of the Latin alphabet

706

(4)

Terms starting with a capital letter of the Latin alphabet

710

(8)

Terms starting with a lower-case letter of the Greek alphabet

718

(4)

Terms starting with a capital letter of the Greek alphabet

722

(2)

Appendix: Repeat Unit Molecular Weights

724

(4)

Index

728

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Prediction of Polymer Properties

Summary

Author Biography

Table of Contents

Supplemental Materials