Modeling imidazolium-based ionic liquids with ePC-SAFT

ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye–Hückel Helmholtz-energy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH4 compared to CO2 can also be predicted with ePC-SAFT.

► Modeling IL densities and gas solubilities in imidazolium-based ILs with ePC-SAFT. ► Different modeling strategies for ILs were compared within PC-SAFT. ► Pure-IL densities could be predicted from 283 to 473 K and up to 3000 bar. ► The CO2 solubility in ILs could be predicted based on density-fitted parameters. ► The much lower solubility of CH4 compared to CO2 could be predicted.