Computational Modeling of PolymersJozef Bicerano |
Contents
Multiple Transitions and Relaxation in Synthetic Organic | 1 |
Group Contribution Techniques for Correlating Polymer | 55 |
ForceField Techniques and Their Use in Estimating | 127 |
Conformational Analysis | 161 |
Monte Carlo and Molecular Dynamics Simulations | 221 |
FreeVolume Theory and Its Application to Polymer | 297 |
Utilization of a Synergistic Combination of Computational | 363 |
Detailed Molecular Structure of a Polar Vinyl Polymer Glass | 401 |
Molecular Modeling of the Epitaxial Crystallization of Linear | 439 |
Introduction to Quantum Mechanical Techniques for | 483 |
Dynamic Relaxations in Polyester carbonates | 521 |
Secondary Relaxation Processes in BisphenolA Polysulfone | 551 |
Application of Quantum Mechanical Techniques to Rigid | 581 |
625 | |
Common terms and phrases
activation energy amorphous polymers approximation backbone behavior bond angle bond lengths calculated carbon CH3 CH3 chain segments Chem chemical CNDO configurational conformational analysis conformational energy conformational maps coplanar correlation corresponding crystalline curve density dielectric dipole distance effects electron equation equilibrium experimental force-field free volume geometry glass transition Hückel hydrogen initio interactions interchain intermolecular kcal kcal/mole Krevelen lattice linear liquid Macromolecules matrix melt method minima MNDO model compounds modulus molar molecular dynamics molecules monomer Monte Carlo motion obtained orbitals P. J. Flory parameters phenyl rings Phys plotted polycarbonate polymer chain polymeric polystyrene potential energy properties Quantum Chemistry quantum mechanical R. F. Boyer region relative relaxation rotation semicrystalline semiempirical sequence Si-O-Si bond angle simulation solvent steric strophon structure substrate Table techniques temperature theory thermal torsional angle trans unit values versus viscosity