Molecular simulation with an EOS algorithm for vapor-liquid equilibria of oxygen and ethane

A molecular simulation methodology with an algorithm usually used in equati on of state calculations for phase equilibria (EOS algorithm) is applied to calculations of vapor-liquid equilibria of pure oxygen and ethane. This me thod can be used to determine fluid phase equilibria of pure substances and /or multicomponent mixtures by performing a single simulation, and any kind s of method to determine chemical potentials can be used. Molecular simulat ions of vapor-liquid equilibria for pure oxygen and ethane are performed in a very wide temperature range, from the triple points to the critical poin ts. A two-center site-site potential model is used for oxygen and ethane, a nd the potential parameters are empirically determined from comparisons wit h experimental saturation properties. For the site-site potential function, the Lennard-Jones (LJ) potential and the Barker-Fisher-Watts (BFW) potenti al are used. The simulation results using the BFW potential gave better agr eement with the experimental saturation properties. (C) 1999 Elsevier Scien ce B.V. All rights reserved.