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Computer simulation of liquid crystals

Maiti, Prabal K and Kumar, Arun V and Ayappa, KG (2009) Computer simulation of liquid crystals. In: Journal of the Indian Institute of Science, 89 (2). pp. 229-241.

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In this article we review the current status in the modelling of both thermotropic and lyotropic Liquid crystal. We discuss various coarse-graining schemes as well as simulation techniques such as Monte Carlo (MC) and Molecular dynamics (MD) simulations.In the area of MC simulations we discuss in detail the algorithm for simulating hard objects such as spherocylinders of various aspect ratios where excluded volume interaction enters in the simulation through overlap test. We use this technique to study the phase diagram, of a special class of thermotropic liquid crystals namely banana liquid crystals. Next we discuss a coarse-grain model of surfactant molecules and study the self-assembly of the surfactant oligomers using MD simulations. Finally we discuss an atomistically informed coarse-grained description of the lipid molecules used to study the gel to liquid crystalline phase transition in the lipid bilayer system.

Item Type: Journal Article
Publication: Journal of the Indian Institute of Science
Publisher: The Indian Institute of Science (IISc)
Additional Information: Copyright of this article belongs to The Indian Institute of Science (IISc).
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 09 Feb 2012 09:26
Last Modified: 23 Oct 2018 14:47
URI: http://eprints.iisc.ac.in/id/eprint/43342

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