Coarse grained models for flexible liquid crystals: parameterization of the bond fluctuation model
Coarse grained models for flexible liquid crystals: parameterization of the bond fluctuation model
We extend the bond fluctuation model, originally devised to investigate polymer systems, to contain anisotropic interactions suitable for the simulation of large flexible molecules such as liquid crystalline polymers and dendrimers. This extended model coarse grains the interaction between the flexible chains at a similar level of detail to the mesogenic units. Suitable interaction parameters are obtained by performing trial simulations on a low molar mass liquid crystalline system. The phase diagram of this system is determined as a function of the molecular stiffness. The nematic to isotropic transition temperature is found to increase with increasing stiffness.
monte-carlo-simulation, molecular-dynamics simulations, gay-berne discs, computer-simulation, anisotropic systems, phase-behavior, mesogens, polymers, mixtures, diagram
2026-2033
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2
22 January 2004
Bates, Martin A.
6001a185-ebdb-4ed1-959c-6bba80c61ed2
Bates, Martin A.
(2004)
Coarse grained models for flexible liquid crystals: parameterization of the bond fluctuation model.
The Journal of Chemical Physics, 120 (4), .
(doi:10.1063/1.1634551).
Abstract
We extend the bond fluctuation model, originally devised to investigate polymer systems, to contain anisotropic interactions suitable for the simulation of large flexible molecules such as liquid crystalline polymers and dendrimers. This extended model coarse grains the interaction between the flexible chains at a similar level of detail to the mesogenic units. Suitable interaction parameters are obtained by performing trial simulations on a low molar mass liquid crystalline system. The phase diagram of this system is determined as a function of the molecular stiffness. The nematic to isotropic transition temperature is found to increase with increasing stiffness.
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Published date: 22 January 2004
Keywords:
monte-carlo-simulation, molecular-dynamics simulations, gay-berne discs, computer-simulation, anisotropic systems, phase-behavior, mesogens, polymers, mixtures, diagram
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Local EPrints ID: 20126
URI: http://eprints.soton.ac.uk/id/eprint/20126
ISSN: 0021-9606
PURE UUID: 43746c7d-8e17-4331-91e6-ff8f5b25e91f
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Date deposited: 21 Feb 2006
Last modified: 15 Mar 2024 06:22
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Author:
Martin A. Bates
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