A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl

Abstract

Abstract Preliminary molecular dynamics simulations of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl are described. The simulations include all molecular degrees of freedom. The influence of the molecular dipole moment is investigated by comparing simulations with and without a charge distribution on the molecules. Inclusion of the charge distribution is found to lead to a slight broadening of the orientational distribution function, in qualitative agreement with Raman measurements of the orientational order parameters.