Computer simulation of anisotropic molecular fluids

Abstract

We have extended the molecular dynamics method to permit the simulation of systems containing cylindrically symmetric molecules with arbitrary eccentricity. This extension is accomplished by means of a potential energy function which models the primary interaction effects of molecular anisotropy, and which is mathematically convenient for computer use. The method is then applied to two problems, one involving the stability of the nematic liquid crystal phase, and the other illustrating the effect of cooperative reorientation on spectral line shapes.