Molecular dynamics simulation of induced anisotropy. I. Equilibrium properties

Abstract

A simple mechanical torque is applied to 108 C2v triatomics in a molecular dynamics computer simulation. The effect of the torque on equilibrium autocorrelation functions is evaluated for vectors of interest to the analytical theory of molecular diffusion in anisotropic liquids. The results of the simulation do not, in general, support the conventional viewpoint based on Debye’s theory of rotational diffusion. In particular, the angular momentum acf becomes more oscillatory in the anisotropic liquid, which is not the case in theories of liquid anisotropy such as those of Bénoit, Ullman, and others in the literature.