Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers

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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

17 Citaten (Scopus)

Samenvatting

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)]
Originele taal-2Engels
TitelMolecular Mobility and Order in Polymer Systems, St. Petersburg, Russia.
RedacteurenA.A. Darinskii
Plaats van productieWeinheim, Germany
UitgeverijSpringer
Pagina's108-118
ISBN van geprinte versie3527317430
DOI's
StatusGepubliceerd - 2006
Evenementconference; Molecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005 -
Duur: 1 jan 2006 → …

Publicatie series

NaamMacromolecular Symposia
Volume237
ISSN van geprinte versie1022-1360

Congres

Congresconference; Molecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005
Periode1/01/06 → …
AnderMolecular Mobility and Order in Polymer Systems. St. Petersburg, Russia. 20-24 June 2005

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