Thermodynamic modeling of gas solubility in ionic liquids using equations of state

Abstract

This work aimed at the thermodynamic modeling of gases solubility in ILs using the SRK, CPA, and PC-SAFT. Wherefore, routines were developed for the parameterization of ILs. Implementations of the ILs were carried out in the Aspen Plus simulator, to evaluate the EoS and explore the phase equilibrium data with the predictive equations and with the correlation of the binary interaction parameter. Hence, it was verified the correlation of the density and speed of sound curves presented limitations to correct the slope of the curves of pure ILs. Nonetheless, PC-SAFT with the 4C associative scheme demonstrated a better fit for the thermophysical properties. As for the prediction of phase equilibrium, for the [EMIM][TfO], the PC-SAFT with the 2B scheme showed a better fit with CO2, while the CPA with the 2B scheme presented the best result for the H2S. For [OMIM][NTf2], PC-SAFT with 1A scheme showed better results with CO2, and CPA with 2B scheme showed the lowest deviation with H2S.