Multiscale Modelling of Polymer Properties Book

Preface     v
Introduction     ix
Methodological Aspects     1
Calculation of Hartree-Fock energy derivatives in polymers   Denis Jacquemin   Eric A. Perpete   Bernard Kirtman     3
Advanced Monte Carlo methods for the atomistic simulation of polymers with a linear or non-linear molecular architecture   Nikos Ch. Karayiannis   Vlasis G. Mavrantzas     31
A method for the systematic estimation of parameters for a stochastic reptation model   Bernardino Pereira Lo   Andrew J. Haslam   Claire S. Adjiman   Manuel Laso     69
Implicit micro-macro methods in viscoelastic flow calculations for polymeric fluids   M. Laso   J. Ramirez     85
Estimation of critical parameters from QM   Valerie Wathelet   Marie-Claude Andre   Michele Fontaine     109
Micro-macro 3D calculations of viscoelastic flow   Jorge Ramirez   Manuel Laso     123
The derivation of size parameters for the SAFT-VR equation of state from quantum mechanical calculations   T. J. Sheldon   B. Giner   C. S. Adjiman   A. Galindo   G. Jackson   D. Jacquemin   V. Wathelet   E. A. Perpete     143
Implicitviscoelastic calculations using Brownian configuration fields   Jorge Ramirez   Manuel Laso     161
Applications     181
Monomer solubility and diffusion in confined polyethylene by mapping atomistic trajectories onto the macroscopic diffusion equation   M. Laso   N. Jimeno   C. Aleman     183
Detailed atomistic simulation of the barrier properties of linear and short-branched polyethylene melts through a hierarchical modeling approach   Patricia Gestoso   Nikos Ch. Karayiannis     201
From polyethylene rheology curves to molecular weight distributions   Costas Kiparissides   Prokopis Pladis   Oivind Moen     241
Computer aided polymer design using group contribution techniques   Martin Hostrup   Peter. M. Harper   Oivind Moen   Nuria Muro-Sune   Vipasha Soni   Jens Abildskov   Rafiqul Gani     257
Design of polyolefin reactor mixtures   Andrew J. Haslam   Oivind Moen   Claire S. Adjiman   Amparo Galindo   George Jacksona     301
Atomistic molecular dynamics simulation of short-chain branched polyethylene melts   Nikos Ch. Karayiannis   Vlasis G. Mavrantzas   Dimitrios Mouratides   Elias Chiotellis   Costas Kiparissides     333
Hierarchical approach to flow calculations for polymeric liquid crystals   M. Laso   L. M. Muneta   M. Muller   V. Alcazar   F. Chinesta   A. Ammar     359
Subject Index     403
Postface     411