The phase behaviour of short chain molecules: a computer simulation study

Abstract

Molecular dynamics simulations are reported in which the properties of short semi-flexible chain molecules composed of five hard spheres are studied. The ‘rattling sphere’ model has been used in which spheres are bonded together by means of narrow potential wells and individual spheres are free to rattle between their confining walls. Results for the phase diagrams, translational diffusion, and reorientational motion are presented for three models of differing flexibility. The presence is noted of a metastable smectic phase at high density for the most rigid models, and an absence of other liquid crystalline mesophases.