Solubility of CO2, H2S, and their mixture in the ionic liquid 1-octyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide.

Gaseous solubilities of carbon dioxide (1), hydrogen sulfide (2), and their binary mixture (x(2) ≈ 0.2, 0.5, 0.

Investigation on the solubility of SO2 and CO2 in imidazolium-based ionic liquids using NPT Monte Carlo simulation.

The solubility of sulfur dioxide (SO(2)) and carbon dioxide (CO(2)) at P = 1 bar in a series of imidazolium-based room-temperature ionic liquids (RTILs) is calculated by Monte Carlo simulation in NPT ensemble using the OPLS-UA force field and Widom particle insertion method. The studied ILs were 1-butyl-3-methylimidazolium ([bmim](+)) tetrafluoroborate ([BF(4)](-)), [bmim](+) hexafluorophosphate ([PF(6)](-)), [bmim](+) bromide ([Br](-)), [bmim](+) nitrate ([NO(3)](-)), [bmim](+) bis-(trifluoromethyl) sulfonylimide ([Tf2N](-)), and 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF(4)]). To validate the simulations, the liquid density of studied ILs and the solubility of CO(2) in [bmim][PF(6)] was compared with corresponding experimental and theoretical studies reported in the literature, and a good agreement was obtained.