Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation

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

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data have been obtained for a series of temperatures in the nematic phase. The simulation data have been used to calculate the flexoelectric coefficients es and eb using the linear response formalism of Osipov and Nemtsov [M. A. Osipov and V. B. Nemtsov, Sov. Phys. Crstallogr. 31, 125 (1986)]. The temperature and order parameter dependence of es and eb are examined, as are separate contributions from different intermolecular interactions. Values of es and eb calculated from simulation are consistent with those found from experiment.
LanguageEnglish
Pages9131-9139
Number of pages9
JournalJournal of Chemical Physics
Volume121
Issue number18
DOIs
Publication statusPublished - 8 Nov 2004

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Nematic liquid crystals
data simulation
liquid crystals
Liquid Crystals
coefficients
Molecular dynamics
simulation
molecular dynamics
formalism
Temperature
Molecules
temperature
molecules
Experiments
interactions
benzonitrile

Keywords

  • flexoelectricity
  • molecular dynamics method
  • nematic liquid crystals
  • organic compounds

Cite this

Cheung, David ; Clark, Stewart J. ; Wilson, Mark R. / Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. In: Journal of Chemical Physics . 2004 ; Vol. 121, No. 18. pp. 9131-9139.
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Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. / Cheung, David; Clark, Stewart J.; Wilson, Mark R.

In: Journal of Chemical Physics , Vol. 121, No. 18, 08.11.2004, p. 9131-9139.

Research output: Contribution to journalArticle

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AU - Clark, Stewart J.

AU - Wilson, Mark R.

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N2 - Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data have been obtained for a series of temperatures in the nematic phase. The simulation data have been used to calculate the flexoelectric coefficients es and eb using the linear response formalism of Osipov and Nemtsov [M. A. Osipov and V. B. Nemtsov, Sov. Phys. Crstallogr. 31, 125 (1986)]. The temperature and order parameter dependence of es and eb are examined, as are separate contributions from different intermolecular interactions. Values of es and eb calculated from simulation are consistent with those found from experiment.

AB - Equilibrium molecular dynamics calculations have been performed for the liquid crystal molecule n-4-(trans-4-n-pentylcyclohexyl)benzonitrile (PCH5) using a fully atomistic model. Simulation data have been obtained for a series of temperatures in the nematic phase. The simulation data have been used to calculate the flexoelectric coefficients es and eb using the linear response formalism of Osipov and Nemtsov [M. A. Osipov and V. B. Nemtsov, Sov. Phys. Crstallogr. 31, 125 (1986)]. The temperature and order parameter dependence of es and eb are examined, as are separate contributions from different intermolecular interactions. Values of es and eb calculated from simulation are consistent with those found from experiment.

KW - flexoelectricity

KW - molecular dynamics method

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