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Volume 144, 2010
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Kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts

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Abstract

We derive a kinetic Monte Carlo algorithm to simulate flow-induced nucleation in polymer melts. The crystallisation kinetics are modified by both stretching and orientation of the amorphous chains under flow, which is modelled by a recent non-linear tube theory. Rotation of the crystallites under flow is modelled by a simultaneous Brownian dynamics simulation. Our kinetic Monte Carlo approach is highly efficient at simulating nucleation and is tractable even at low under-cooling. The simulations predict enhanced nucleation under both transient and steady state shear. Furthermore the model predicts the growth of shish-like elongated nuclei for sufficiently fast flows, which grow by a purely kinetic mechanism.

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Publication details

The article was received on 26 Jan 2009, accepted on 27 Feb 2009 and first published on 15 Aug 2009


Article type: Paper
DOI: 10.1039/B901606F
Citation: Faraday Discuss., 2010,144, 71-92
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    Kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts

    R. S. Graham and P. D. Olmsted, Faraday Discuss., 2010, 144, 71
    DOI: 10.1039/B901606F

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