A modified Gay-Berne model for liquid crystal molecular dynamics simulation

Weikai Qi; Yan Xu; Kai Leung Yung; Yong Chen

doi:10.1016/j.polymer.2011.11.049

A modified Gay-Berne model for liquid crystal molecular dynamics simulation

Weikai Qi, Yan Xu, Kai Leung Yung, Yong Chen

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

8 Citations (Scopus)

Abstract

We present a modified Gay-Berne (GB) potential, in which the attraction force can be tuned by adjusting one parameter only. An attractive parameter Ps is introduced for describing the strength of attractive force relative to its repulsive counterpart between large particles. Using the proposed model, the phase transition phenomena of liquid crystal molecules as the density varies from 0.32 to 0.24, have been investigated. Simulation results are compared with the results of using traditional GB potential. The phases and phase transitions observed by using different attractive parameters show the importance of studying the variation of attractive forces, which resulted in dramatic different phase transition phenomena.

Original language	English
Pages (from-to)	634-639
Number of pages	6
Journal	Polymer
Volume	53
Issue number	2
DOIs	https://doi.org/10.1016/j.polymer.2011.11.049
Publication status	Published - 24 Jan 2012

Keywords

Gay-Berne potential
Liquid crystal
Molecular dynamics

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics

More information

10.1016/j.polymer.2011.11.049

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title = "A modified Gay-Berne model for liquid crystal molecular dynamics simulation",

abstract = "We present a modified Gay-Berne (GB) potential, in which the attraction force can be tuned by adjusting one parameter only. An attractive parameter Ps is introduced for describing the strength of attractive force relative to its repulsive counterpart between large particles. Using the proposed model, the phase transition phenomena of liquid crystal molecules as the density varies from 0.32 to 0.24, have been investigated. Simulation results are compared with the results of using traditional GB potential. The phases and phase transitions observed by using different attractive parameters show the importance of studying the variation of attractive forces, which resulted in dramatic different phase transition phenomena.",

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AU - Qi, Weikai

AU - Xu, Yan

AU - Yung, Kai Leung

AU - Chen, Yong

PY - 2012/1/24

Y1 - 2012/1/24

N2 - We present a modified Gay-Berne (GB) potential, in which the attraction force can be tuned by adjusting one parameter only. An attractive parameter Ps is introduced for describing the strength of attractive force relative to its repulsive counterpart between large particles. Using the proposed model, the phase transition phenomena of liquid crystal molecules as the density varies from 0.32 to 0.24, have been investigated. Simulation results are compared with the results of using traditional GB potential. The phases and phase transitions observed by using different attractive parameters show the importance of studying the variation of attractive forces, which resulted in dramatic different phase transition phenomena.

AB - We present a modified Gay-Berne (GB) potential, in which the attraction force can be tuned by adjusting one parameter only. An attractive parameter Ps is introduced for describing the strength of attractive force relative to its repulsive counterpart between large particles. Using the proposed model, the phase transition phenomena of liquid crystal molecules as the density varies from 0.32 to 0.24, have been investigated. Simulation results are compared with the results of using traditional GB potential. The phases and phase transitions observed by using different attractive parameters show the importance of studying the variation of attractive forces, which resulted in dramatic different phase transition phenomena.

KW - Gay-Berne potential

KW - Liquid crystal

KW - Molecular dynamics

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DO - 10.1016/j.polymer.2011.11.049

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EP - 639

JO - Polymer

JF - Polymer

IS - 2

ER -

A modified Gay-Berne model for liquid crystal molecular dynamics simulation

Abstract

Keywords

ASJC Scopus subject areas

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