Molecular Simulation of Vapor−Liquid Phase Equilibria of Hydrogen Sulfide and Its Mixtures with Alkanes

Abstract

A new set of force field parameters for a three-point potential model of hydrogen sulfide (H2S) is proposed, based on fitting of the experimental saturation densities. The proposed model also reproduces well the critical properties and vapor-phase dipole moment of the substance. The new model is used to study vapor−liquid phase equilibria of binary mixtures of hydrogen sulfide with alkanes of various lengths. Results of binary phase equilibria simulations are found to be in good agreement with available experimental data.