Solid-Fluid Phase Coexistence of Hard Heteronuclear Dumbbells via Cell Theory and Monte Carlo Simulation

Abstract

We study the solid-fluid equilibria of hard heteronuclear dumbbells using cell theory and isobaric ensemble Monte Carlo simulations. Calculations for six cases of L* (bond length) and σ* (sphere diameter ratio) near the homonuclear limit are discussed with two base-centered monoclinic orientationally-ordered crystal structures which have been considered. The two crystal structures exhibit nearly identical properties at freezing within the accuracy of the calculations for the cases we present. The reduced pressure at coexistence increases with decreasing σ*.