D.L. Cheung
Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation
Cheung, D.L.; Clark, S.J.; Wilson, M.R.
Authors
Professor Stewart Clark s.j.clark@durham.ac.uk
Professor
Professor Mark Wilson mark.wilson@durham.ac.uk
Professor
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 |
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Copyright Statement
© 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 121, 9131 (2004) and may be found at http://dx.doi.org/10.1063/1.1802231
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