Journal
FARADAY DISCUSSIONS
Volume 144, Issue -, Pages 71-92Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b901606f
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Funding
- EPSRC [GR/T11807/01]
- Royal Society
- Engineering and Physical Sciences Research Council [GR/T11807/01, EP/G048827/1] Funding Source: researchfish
- EPSRC [EP/G048827/1] Funding Source: UKRI
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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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