Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation.
Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation.
复制标题
通过原子模拟计算向列液晶的挠曲电系数。
DOI：
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发表时间：
2004
影响因子：
4.4
通讯作者：
M. Wilson
中科院分区：
文献类型：
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作者：
D. Cheung;S. Clark;M. Wilson
用全原子模型对液晶分子n-4-（反式-4-正戊基环己基）苯甲腈（PCH 5）进行了平衡态分子动力学计算。模拟数据已经获得了一系列的温度在相变阶段。利用Osipov和Nemtsov [M. A. Osipov和V. B.涅姆佐夫物理晶体学31，125（1986）]。研究了e（s）和e（B）的温度和序参数依赖性，以及不同分子间相互作用的单独贡献。模拟计算的e（s）和e（B）值与实验结果一致。
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 e(s) and e(b) 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 e(s) and e(b) are examined, as are separate contributions from different intermolecular interactions. Values of e(s) and e(b) calculated from simulation are consistent with those found from experiment.