Molecular orientational and dipolar correlation in the liquid crystal mixture E7: a molecular dynamics simulation study at a fully atomistic level

摘要

Molecular dynamics simulations are reported for the four component nematic liquid crystal mixture E7, which is used commercially. We are able to show the growth of a nematic phase directly from an isotropic liquid over a 100 ns period for an all-atom model, and study orientational and dipole order within the nematic phase. The simulations show that the cyanoterphenyl component of the mixture, 5CT, is more ordered than the three cyanobiphenyl components. The simulations show also that both parallel and anti-parallel dipole correlation take place in E7 but that the strong anti-parallel dipole correlation is localised to particular arrangements of molecules. It is possible to identify two key preferred configurations for molecular pairs in the fluid, which explain the form of the dipole correlation function, g(1)(r).