Coarse-grained simulations of moderately entangled star polyethylene melts

In this paper, a previous coarse-grain model [J. T. Padding and W. J. Briels, J. Chem. Phys. 117, 925 (2002)] 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 applyin...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-06, Vol.138 (24), p.244912-244912
Main Authors: Liu, L, Padding, J T, den Otter, W K, Briels, W J
Format: Article
Language:English
Subjects:
Algorithms
Bonding
Chains (polymeric)
Computer simulation
Diffusion
Freezing
Hierarchies
Melts
Molecular Dynamics Simulation
Polyethylene - chemistry
Rheological properties
Rheology
Stars
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Summary:In this paper, a previous coarse-grain model [J. T. Padding and W. J. Briels, J. Chem. Phys. 117, 925 (2002)] 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4811675