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Computer simulation of liquid crystals

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Summary

We review recent progress in the computer simulation of liquid crystals, with special emphasis on hard particle models. Surprisingly, the simplest molecular models, taking account only of molecular size and shape, are sufficient to generate a wide variety of liquid crystalline phases, closely analogous to those observed in real life. Thermodynamic stability of different phases is very sensitive to shape, and presumably will also be sensitive to further details of intermolecular interactions as they are incorporated into the model. Realistic atom-atom potential models of liquid crystals are available, but the associated simulations are quite expensive. Thus, while idealized models may be used to study quite general, fundamental properties of mesophases, the modelling of specific liquid crystal systems in a realistic way remains a great challenge. Progress continues to be made on both these fronts.

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  1. H.H. Wills Physics Laboratory, Royal Fort, Tyndall Avenue, BS8 1TL, Bristol, UK

    Michael P. Allen & Mark R. Wilson

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  1. Michael P. Allen
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Allen, M.P., Wilson, M.R. Computer simulation of liquid crystals. J Computer-Aided Mol Des 3, 335–353 (1989). https://doi.org/10.1007/BF01532020

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