Evaluation of Anion Effect on the Solubility of Hydrogen Sulfide in Ionic Liquids Using Molecular Dynamics Simulation

In this study the solubility of Hydrogen Sulfide (H2S) in four ionic liquids: 1-Ethyl-3-methylimidazoliom Hexafluorophosphate [Emim][PF6], 1-Ethyl-3-ethylimidazolium Tetrafluoroborate [Emim][BF4], 1-Ethyl-3-methylimidazolium Trifluromethanesulfonate [Emim][OTf] and 1-Ethyl-3-methylimidazolium Bistrifluoromethylsulfonilimide [Emim][NTf2] at temperature 343.15 K and relevant pressure has been simulated and the accuracy of obtained data compared to experimental ones. By comparing the radial distribution function of the [Emim]+-based ionic liquids with above-mentioned anions, it is found that the existence of H2S impacts the interactions between anion and cation and also the most appropriate anion among those, is [NTf2] which can properly solve H2S in its own.