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

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

Research output: Contribution to journalArticle

46 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

Fingerprint

Force Field
Parametrization
Liquid Crystal
field theory (physics)
liquid crystals
Molecules
Molecular Dynamics Simulation
Fragment
fragments
molecular dynamics
heat of vaporization
molecules
Molecular Mechanics
First-principles
Density Functional
set theory
simulation
Heat
Experimental Data
Subset

Keywords

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

Cite this

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Parametrization and validation of a force field for liquid-crystal forming molecules. / Cheung, David; Clark, S.J.; Wilson, Mark R.

In: Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics , Vol. 65, No. 5, 051709, 21.05.2002.

Research output: Contribution to journalArticle

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