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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
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