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Multiscale Modelling of Polymer Properties, Volume 22 : Volume 22 - Manuel Laso

Multiscale Modelling of Polymer Properties, Volume 22

Volume 22

Hardcover Published: 1st November 2006
ISBN: 9780444521873
Number Of Pages: 424

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Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.
Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends.
* Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic
* Contributions from both academic and industrial experts with varying fields of expertise
* Assesses current state of this emerging and rapidly growing field

Prefacep. v
Introductionp. ix
Methodological Aspectsp. 1
Calculation of Hartree-Fock energy derivatives in polymersp. 3
Advanced Monte Carlo methods for the atomistic simulation of polymers with a linear or non-linear molecular architecturep. 31
A method for the systematic estimation of parameters for a stochastic reptation modelp. 69
Implicit micro-macro methods in viscoelastic flow calculations for polymeric fluidsp. 85
Estimation of critical parameters from QMp. 109
Micro-macro 3D calculations of viscoelastic flowp. 123
The derivation of size parameters for the SAFT-VR equation of state from quantum mechanical calculationsp. 143
Implicit viscoelastic calculations using Brownian configuration fieldsp. 161
Applicationsp. 181
Monomer solubility and diffusion in confined polyethylene by mapping atomistic trajectories onto the macroscopic diffusion equationp. 183
Detailed atomistic simulation of the barrier properties of linear and short-branched polyethylene melts through a hierarchical modeling approachp. 201
From polyethylene rheology curves to molecular weight distributionsp. 241
Computer aided polymer design using group contribution techniquesp. 257
Design of polyolefin reactor mixturesp. 301
Atomistic molecular dynamics simulation of short-chain branched polyethylene meltsp. 333
Hierarchical approach to flow calculations for polymeric liquid crystalsp. 359
Subject Indexp. 403
Postfacep. 411
Table of Contents provided by Ingram. All Rights Reserved.

ISBN: 9780444521873
ISBN-10: 0444521879
Series: Computer Aided Chemical Engineering
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 424
Published: 1st November 2006
Publisher: Elsevier Science & Technology
Country of Publication: GB
Dimensions (cm): 24.0 x 16.5  x 2.16
Weight (kg): 0.9
Edition Number: 22