The structure of hard spherocylinder fluids

Abstract

Monte Carlo computer simulations of hard spherocylinder fluids have been used to study a representation of the pair distribution function of non-spherical molecules in which the separation variable is a function of the relative orientation of the molecules. This approach was introduced by Kabadi and Steele in an investigation of molecules interacting through a gaussian overlap potential model, and it was found that spherical harmonic expansions of this pdf had greatly improved convergence properties. Similarly good convergence is found also for hard spherocylinders and the method offers the possibility of providing a reliable, accurate and economical representation of the structure of such fluids.