Rotational viscosity in a nematic liquid crystal: a theoretical treatment and molecular dynamics simulation.

Abstract

The rotational viscosity coefficient gamma(1) of 4-n-pentyl-4(')-cyanobiphenyl in the nematic phase is investigated by combination of existing statistical-mechanical approaches (SMAs), based on a rotational diffusion model and computer simulation technique. The SMAs rest on a model in which it is assumed that the reorientation of an individual molecule is a stochastic Brownian motion in a certain potential of mean torque. According to the SMAs, gamma(1) is found to be a function of temperature, density, rotational diffusion coefficient, and a number of order parameters (OPs). The diffusion coefficient and the OPs were obtained from an analysis of a trajectory generated in a molecular dynamics simulation using realistic atom-atom interactions. In addition, a set of experimentally determined diffusion coefficients and OPs was used for evaluation of gamma(1). Reasonable agreement between calculated and experimental values of gamma(1) is obtained. It is shown that near the clearing point gamma(1) is proportional to (-)P22, where (-)P2 is the second-rank OP. This limiting value of gamma(1) is in agreement with mean-field theory.