Application of a group contribution equation of state for the thermodynamic modeling of binary systems (gas + ionic liquids) with bis[(trifluoromethyl)sulfonyl]imide anion

Abstract

The properties of ionic liquids (ILs) can be modified by appropriate selection of cations and anions. Even if an infinite number of ionic liquids can be generated, only a limited number of families of anions and cations are used. The group contribution equation of state (GC-EoS) is a promising method for calculating the phase behavior of systems with ILs. If the parameters of the characteristic functional group of a IL family are fitted by using data of a reduced number of ILs of the family, then the phase behavior of all the ILs of the same family can be predicted using exclusively the data of the pure components. Previously, the parameters of the IL families with an imidazolium-based cation and the anions PF 6, BF 4NO 3, and Tf 2N were fitted to experimental data [19], and some ternary systems (CO 2 + organics + ionic liquid [bmim][BF 4]) were also modeled [22]. In this work, the GC-EoS was used to calculate phase behavior of gases {(CO 2, O 2, or SO 2) + ionic liquids} with Tf 2N anion and cations of the families 2,3-dimethyl-imidazolium, 1-alkyl-1-methyl-pyrrolidinium, and 1-alkyl-3-methyl-pyridinium. The GC-EoS was able to reproduce experimental data with deviations of the same order of experimental uncertainty. With the correlated parameters it will be possible to predict the phase behavior of systems with ILs of the families considered in this work.