Physical aging of polymers : a molecular perspective

G. Vogiatzis; L.C.A. van Breemen; D.N. Theodorou; M. Hütter

Physical aging of polymers : a molecular perspective

G. Vogiatzis, L.C.A. van Breemen, D.N. Theodorou, M. Hütter

Processing and Performance

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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).

Originele taal-2	Engels
Status	Gepubliceerd - 14 dec. 2017

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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).",

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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

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Physical aging of polymers : a molecular perspective

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