Abstract
Language | English |
---|---|
Pages | 9131-9139 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 121 |
Issue number | 18 |
DOIs | |
Publication status | Published - 8 Nov 2004 |
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Keywords
- flexoelectricity
- molecular dynamics method
- nematic liquid crystals
- organic compounds
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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 journal › Article
TY - JOUR
T1 - Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation
AU - Cheung, David
AU - Clark, Stewart J.
AU - Wilson, Mark R.
PY - 2004/11/8
Y1 - 2004/11/8
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
KW - nematic liquid crystals
KW - organic compounds
U2 - 10.1063/1.1802231
DO - 10.1063/1.1802231
M3 - Article
VL - 121
SP - 9131
EP - 9139
JO - Journal of Chemical Physics
T2 - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 18
ER -