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Phase behavior and free interfaces of a lattice-gas nematic-liquid-crystal model

Phase behavior and free interfaces of a lattice-gas nematic-liquid-crystal model
Phase behavior and free interfaces of a lattice-gas nematic-liquid-crystal model
The phase behavior of a mesogenic lattice-gas model consisting of molecules located at the sites of a three-dimensional cubic lattice has been studied using grand canonical Monte Carlo simulations. When two neighboring sites are occupied, the molecules interact via a potential composed of an isotropic lattice-gas (LG) term and an anisotropic Humphries-Luckhurst-Romano (HLR) term [Mol. Phys. 42, 1205 (1981)]. The LGHLR model is shown to exhibit either nematic-isotropic, nematic-vapor (NV), and isotropic-vapor (IV) coexistence or just nematic-isotropic fluid coexistence, depending on the strength of the isotropic term. The liquid-vapor (i.e., NV and IV) interfaces were studied using canonical Monte Carlo simulations. By controlling the strength of the term that governs the anisotropy in the attractive forces, either planar or homeotropic anchoring is observed at the NV interface. The temperature dependencies of the density and order parameter profiles across the interfaces are determined for these two anchoring geometries.
molecular-dynamics simulation, computer-simulation, isotropic interface, free surfaces, transition, order
1539-3755
041706-[8pp]
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2

Bates, Martin A. (2002) Phase behavior and free interfaces of a lattice-gas nematic-liquid-crystal model. Physical Review E, 65 (4), 041706-[8pp]. (doi:10.1103/PhysRevE.65.041706).

Record type: Article

Abstract

The phase behavior of a mesogenic lattice-gas model consisting of molecules located at the sites of a three-dimensional cubic lattice has been studied using grand canonical Monte Carlo simulations. When two neighboring sites are occupied, the molecules interact via a potential composed of an isotropic lattice-gas (LG) term and an anisotropic Humphries-Luckhurst-Romano (HLR) term [Mol. Phys. 42, 1205 (1981)]. The LGHLR model is shown to exhibit either nematic-isotropic, nematic-vapor (NV), and isotropic-vapor (IV) coexistence or just nematic-isotropic fluid coexistence, depending on the strength of the isotropic term. The liquid-vapor (i.e., NV and IV) interfaces were studied using canonical Monte Carlo simulations. By controlling the strength of the term that governs the anisotropy in the attractive forces, either planar or homeotropic anchoring is observed at the NV interface. The temperature dependencies of the density and order parameter profiles across the interfaces are determined for these two anchoring geometries.

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More information

Published date: 2002
Keywords: molecular-dynamics simulation, computer-simulation, isotropic interface, free surfaces, transition, order

Identifiers

Local EPrints ID: 19668
URI: http://eprints.soton.ac.uk/id/eprint/19668
ISSN: 1539-3755
PURE UUID: 770003a2-5723-437b-9202-fe9930ee8c80

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Date deposited: 16 Feb 2006
Last modified: 15 Jul 2019 19:26

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