Accurate thermodynamic modeling of ionic liquids/metal salt mixtures: Application to carbon monoxide reactive absorption

Abstract

For the first time, a theoretical semipredictive approach based on the soft-Statistical Associating Fluid Theory equation of state is presented to model the complexation reaction between carbon monoxide (CO) in a combined ionic liquid (IL) plus a copper(I) metallic salt media in terms of the gas solubility as a function of temperature, pressure, and composition. Two different degrees of molecular approximation are tested. In the first approach, the IL-metal salt mixture is treated as a single compound whose parameters are modified according to the concentration of the metallic salt. In the second approach, both compounds are treated as independent species, enhancing the predictive capability of the model. The complexation between CO molecules and the metal salt is reproduced by adding specific cross-association interaction sites that simulate the reaction. The density of the doped IL and the CO solubility are described in quantitative agreement with the experimental data at different operating conditions. © 2017 American Institute of Chemical Engineers AIChE J, 63: 3532–3543, 2017.