THERMODYNAMICS OF FLUID SULFUR-HEXAFLUORIDE FROM MOLECULAR-DYNAMICS SIMULATIONS

An octahedral 6-center Lennard-Jones model for sulfur hexafluoride is used in classical molecular dynamics simulations. A variety of thermod ynamic properties are computed over a wide range of the fluid stale an d compared to data;obtained from a preliminary fundamental equation de veloped by de Reuck et al. [IUPAC Thermodynamic Tables Project Centre, London 1991]. Properties which are correlated well by the empirical f undamental equation are also reproduced accurately by the model.