A computer simulation study of idealized model tetrahedral molecules

Abstract

We report the results of computer simulations of a model fluid composed of highly idealized tetrahedral molecules. Each molecule consists of four hard, smooth, line segments, forming a rigid unit representing the molecular bonds. The simulations show the influence of ‘chattering’ collisions on single-particle time correlation functions, with clear deviations from Enskoglike behaviour even at low densities. Nonetheless, the J-diffusion model describes reorientational correlation functions quite well. It proved impossible to detect non-spherical symmetry components of these functions at the densities studied.