Computer simulation of liquids and liquid crystals

David L. Cheung; Lucian Anton; Michael P. Allen; Andrew J. Masters

doi:10.1016/j.cpc.2008.01.029

Computer simulation of liquids and liquid crystals

David L. Cheung, Lucian Anton, Michael P. Allen, Andrew J. Masters

Research output: Contribution to a Journal (Peer & Non Peer) › Article › peer-review

23 Citations (Scopus)

Abstract

Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed.

Original language	English
Pages (from-to)	61-65
Number of pages	5
Journal	Computer Physics Communications
Volume	179
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cpc.2008.01.029
Publication status	Published - Jul 2008
Externally published	Yes

Keywords

Bridge function
Integral equations
Molecular simulation
Monte Carlo

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10.1016/j.cpc.2008.01.029

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AU - Allen, Michael P.

AU - Masters, Andrew J.

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AB - Monte Carlo simulations of a variety of hard-particle liquids and liquid mixtures have been conducted in the isotropic liquid region of the phase diagram. The position- and orientation-dependent pairwise structure is computed and the results are compared with integral equation theories, allowing us to examine the closure relations, and evaluate their accuracy, in a direct fashion. The equation of state and stability properties of these phases relative to the nematic liquid crystal phase, are also discussed.

KW - Bridge function

KW - Integral equations

KW - Molecular simulation

KW - Monte Carlo

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JO - Computer Physics Communications

JF - Computer Physics Communications

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Computer simulation of liquids and liquid crystals

Abstract

Keywords

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