Prediction of the vapor–liquid phase equilibrium of hydrogen sulfide and the binary system water–hydrogen sulfide by molecular simulation

摘要: NVT- and NpT-Gibbs ensemble Monte Carlo simulations were carried out in order to calculate the vapor–liquid phase equilibrium of hydrogen sulfide (between 203 363 K) binary system sulfide–water 313 433 K). Furthermore, properties supercritical determined at pressures between 0.1 100 MPa temperature range from 383 K 423 by NpT-Monte simulations. Molecular interactions described using effective pair potential models together with common mixing rules, without any adjustable interaction parameters. Good agreement simulation results experimental data was found. Simulation shows liquid-liquid temperatures below 393 when are above vapor pressure sulfide.