Effective spherical potentials for liquid propane

Abstract

Effective spherical potentials for molecular liquids, in particular the RAM, the median and the virial potentials, have been evaluated for a model of propane due to Lusting (R. Lusting, Mol. Phys., 1986, 59, 173). The thermodynamic and structural predictions of the sphericalized potentials have been tested, and are compared with each other, with experimental results for propane, and with simulation results, perturbation theory and RISM calculations to be satisfactory for modelling liquid propane. The use of non-spherical reference fluids is briefly discussed. An effective Lennard-Jones plus quadrupole potential used in the framework of the Twu–Gubbins perturbation theory is found to give a good account of the thermodynamic behaviour of propane.