Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Natural gas, synthesis gas, and flue gas typically contain a large number of impurities (e.g., acidic gases), which should be removed to avoid environmental and technological problems, and to meet customer specifications. One approach is to use physical solvents to remove the acidic gases. If no experimental data are available, the solubility...

Computing equation of state parameters of gases from Monte Carlo simulations

Monte Carlo (MC) simulations in ensembles with a fixed chemical potential or fugacity, for example the grand-canonical or the osmotic ensemble, are often used to compute phase equilibria. Chemical potentials can be computed either with an equation of state (EoS) or from molecular simulations. The accuracy of the computed chemical potentials...