A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts

Kai Leung Yung; Lan He; Yan Xu; Y. W. Shen

doi:10.1063/1.2145758

A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts

Kai Leung Yung, Lan He, Yan Xu, Y. W. Shen

Research output: Journal article publication › Journal article › Academic research › peer-review

7 Citations (Scopus)

Abstract

A hybrid model called Gay-Berne (GB)-spring-bead model for molecular-dynamics simulation of semiflexible main-chain liquid-crystalline polymer melts was proposed. In the hybrid model, all mesogenic elements were represented by GB units, while the flexible spacers between rigid units were modeled by two springs and a bead in the middle, with each spring connecting to its adjacent GB unit. The comparisons between the hybrid model, the GB/Lennard-Jones (LJ) model, and the bead-spring model were also shown. The results show that the hybrid model has proven to be useful in making it viable to run large-scale molecular simulations such as microfluid flow.

Original language	English
Article number	246101
Journal	Journal of Chemical Physics
Volume	123
Issue number	24
DOIs	https://doi.org/10.1063/1.2145758
Publication status	Published - 1 Dec 2005

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.2145758

http://hdl.handle.net/10397/5044

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abstract = "A hybrid model called Gay-Berne (GB)-spring-bead model for molecular-dynamics simulation of semiflexible main-chain liquid-crystalline polymer melts was proposed. In the hybrid model, all mesogenic elements were represented by GB units, while the flexible spacers between rigid units were modeled by two springs and a bead in the middle, with each spring connecting to its adjacent GB unit. The comparisons between the hybrid model, the GB/Lennard-Jones (LJ) model, and the bead-spring model were also shown. The results show that the hybrid model has proven to be useful in making it viable to run large-scale molecular simulations such as microfluid flow.",

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A hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts

Abstract

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