Parametrization and validation of a force field for liquid-crystal forming molecules

David Cheung, S.J. Clark, Mark R. Wilson

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47 Citations (Scopus)

Abstract

First principles density functional calculations have been carried out to determine the structures and conformational energies of a series of liquid-crystal fragment molecules. The calculations have been used to derive a molecular mechanics force field that describes a subset of commonly occurring liquid-crystal molecules. The force field has been used to carry out molecular dynamics simulations of the bulk phase for these fragment molecules. Computed densities and heats of vaporization are in good agreement with experimental data. These results should be useful in future molecular dynamics simulations of liquid-crystal systems.
Original languageEnglish
Article number051709
Number of pages11
JournalPhysical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume65
Issue number5
DOIs
Publication statusPublished - 21 May 2002

Keywords

  • liquid-crystal fragment molecules
  • molecular mechanics
  • liquid-crystal molecules

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