Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers

A.V. Lyulin, J. Li, T. Mulder, B. Vorselaars, M.A.J. Michels

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

17 Citations (Scopus)

Abstract

In order to have better insight into the polymer specifics of the dynamic glass transition, mol. dynamics (MD) computer simulations of three glass-formers have been carried out: low-mol.-wt. isopropylbenzene (iPB), brittle atactic polystyrene (PS) and tough bisphenol A polycarbonate (PC). Simulation of the uniaxial deformation of these mech. different types of amorphous polymers shows that the mech. exptl. data could be realistically reproduced. Now the objective is to study the local orientational mobility in the non-deformed isotropic state and to find the possible connection of the segmental dynamics with the different bulk mech. properties. Local orientational mobility has been studied via Legendre polynomials of the second order and CONTIN anal. Insight into local orientational dynamics on a range of length and time scales is acquired. The fast transient ballistic process describing the very initial part of the relaxation has been obsd. for all temps. For all three simulated materials the slowing down of cage escape (a-relaxation) follows mode-coupling theory above Tg, with non-universal, material-specific exponents. Below Tg universal activated segmental motion has been found. At high temp. the a process is merged with the b process. The b process which corresponds to the motions within cage continues below Tg and can be described by an activation law. [on SciFinder (R)]
Original languageEnglish
Title of host publicationMolecular Mobility and Order in Polymer Systems, St. Petersburg, Russia.
EditorsA.A. Darinskii
Place of PublicationWeinheim, Germany
PublisherSpringer
Pages108-118
ISBN (Print)3527317430
DOIs
Publication statusPublished - 2006
Eventconference; Molecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005 -
Duration: 1 Jan 2006 → …

Publication series

NameMacromolecular Symposia
Volume237
ISSN (Print)1022-1360

Conference

Conferenceconference; Molecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005
Period1/01/06 → …
OtherMolecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005

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