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

Cheung, D.L.; Clark, S.J.; Wilson, M.R.

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.

Citation

Cheung, D., Clark, S., & Wilson, M. (2004). Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. The Journal of Chemical Physics, 121(18), 9131-9139. https://doi.org/10.1063/1.1802231

• Journal Article Type: Article
• Acceptance Date: Aug 9, 2004
• Publication Date: Nov 8, 2004
• Deposit Date: Jan 31, 2012
• Publicly Available Date: Aug 18, 2015
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 121
• Issue: 18
• Pages: 9131-9139
• DOI: https://doi.org/10.1063/1.1802231
• Public URL: https://durham-repository.worktribe.com/output/1518591