Physical aging of polymers : a molecular perspective

Research output: Contribution to conferencePosterAcademic

Abstract

The network of inherent structures visited by a glassy atactic PS specimen during physical aging is examined by Molecular Dynamics (MD) simulations. However, MD cannot sufficiently sample the long relaxation times in the glassy state. Thus, a novel methodology of efficient sampling of a continuously expanding network of states is developed by combining Transition State Theory (TST) and kinetic Monte Carlo (kMC).
LanguageEnglish
StatePublished - 14 Dec 2017

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molecular dynamics
polymers
relaxation time
sampling
methodology
kinetics
simulation

Cite this

@conference{2051c3a71c644645babcea64987381d0,
title = "Physical aging of polymers : a molecular perspective",
abstract = "The network of inherent structures visited by a glassy atactic PS specimen during physical aging is examined by Molecular Dynamics (MD) simulations. However, MD cannot sufficiently sample the long relaxation times in the glassy state. Thus, a novel methodology of efficient sampling of a continuously expanding network of states is developed by combining Transition State Theory (TST) and kinetic Monte Carlo (kMC).",
author = "G. Vogiatzis and {van Breemen}, L.C.A. and D.N. Theodorou and M. H{\"u}tter",
year = "2017",
month = "12",
day = "14",
language = "English",

}

Physical aging of polymers : a molecular perspective. / Vogiatzis, G.; van Breemen, L.C.A.; Theodorou, D.N.; Hütter, M.

2017.

Research output: Contribution to conferencePosterAcademic

TY - CONF

T1 - Physical aging of polymers : a molecular perspective

AU - Vogiatzis,G.

AU - van Breemen,L.C.A.

AU - Theodorou,D.N.

AU - Hütter,M.

PY - 2017/12/14

Y1 - 2017/12/14

N2 - The network of inherent structures visited by a glassy atactic PS specimen during physical aging is examined by Molecular Dynamics (MD) simulations. However, MD cannot sufficiently sample the long relaxation times in the glassy state. Thus, a novel methodology of efficient sampling of a continuously expanding network of states is developed by combining Transition State Theory (TST) and kinetic Monte Carlo (kMC).

AB - The network of inherent structures visited by a glassy atactic PS specimen during physical aging is examined by Molecular Dynamics (MD) simulations. However, MD cannot sufficiently sample the long relaxation times in the glassy state. Thus, a novel methodology of efficient sampling of a continuously expanding network of states is developed by combining Transition State Theory (TST) and kinetic Monte Carlo (kMC).

M3 - Poster

ER -