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

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.