Modeling the Solubility of Acid Gases in Ionic Liquids

Abstract

In this work, the PC-SAFT equation of state (EoS) has been used to model the solubility of acid gases (CO2 and H2S) in two imidazolium-based ionic liquids (ILs) ([C8-mim][PF6] and [C8-mim][Tf2N]). Parameters of pure ILs were estimated using experimental densities. Two strategies were considered to model densities of pure ILs. In strategy 1, ILs were modeled as nonassociating compounds and in strategy 2 ILs were considered as self-associating molecules and both association sites were assigned to each ILs. According to the results, the associating contribution should be taken into account in order to accurately correlate the properties of ILs. The solubility of CO2 and H2S in ionic liquids was then studied. In order to describe the experimental gas solubilities quantitatively, binary interaction parameters between the ILs and the gases were applied, which were allowed to depend linearly on temperature. After fitting a binary interaction parameter kij on experimental VLE data, the model was able to describe accurately the solubility of acid gases in these two ionic liquids. Using second strategy, an average deviation of less than 2.2% and 3.2% in the calculation of the mole fraction of CO2 and H2S in ILs (x2) were obtained, respectively.