Coarse-grained simulations of moderately entangled star polyethylene melts

Journal article (2013)

Authors

L. Liu University of Twente
J.T. Padding Eindhoven University of Technology
Wouter K. den Otter University of Twente
Wim J. Briels University of Twente
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Published Date

2013

Language

English

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Abstract

In this paper, a previous coarse-grain model [J. T. Padding and W. J. Briels, J. Chem. Phys. 117, 925 (2002)]10.1063/1.1481859 to simulate melts of linear polymers has been adapted to simulate polymers with more complex hierarchies. Bond crossings between highly coarse-grained soft particles are prevented by applying an entanglement algorithm. We first test our method on a virtual branch point inside a linear chain to make sure it works effectively when linking two linear arms. Next, we apply our method to study the diffusive and rheological behaviors of a melt of three-armed stars. We find that the diffusive behavior of the three-armed star is very close to that of a linear polymer with the same molecular weight, while its rheological properties are close to those of a linear chain with molecular mass equal to that of the longest linear sub-chain in the star.