Observation of dynamical precursors of the isotropic-nematic transition by computer simulation

Abstract

We present the results of the first molecular-dynamics simulations of a molecular liquid, namely a system of prolate hard ellipsoids of revolution, near the isotropic-nematic liquid-crystal phase transition. Collective rotational motion in the isotropic phase slows down on approach to the transition. It is found that the most important contribution to the rotational slowing down is due to static correlations as measured by the Kirkwood factor g2. The results suggest that the dynamics factor j2, which occurs in the hydrodynamical theory of collective reorientation, is small and negative.