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

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

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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.
Original languageEnglish
Pages (from-to)9131-9139
Number of pages9
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 8 Nov 2004



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

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