COSMO-RS Analysis of CO(2) Solubility in N-Methyldiethanolamine, Sulfolane, and 1-Butyl-3-methyl-imidazolium Acetate Activated by 2-Methylpiperazine for Postcombustion Carbon Capture

[Image: see text] Novel aqueous (aq) blends of N-methyldiethanolamine (MDEA), sulfolane (TMSO(2)), and 1-butyl-3-methyl-imidazolium acetate ([bmim][Ac]) with amine activator 2-methylpiperazine (2-MPZ) are analyzed through conductor-like screening model for real solvents (COSMO-RS) for possible application in the chemisorption of CO(2). The molecules associated are analyzed for their ground-state energy, σ potential, and σ surface. Thermodynamic and physicochemical properties have been assessed and paralleled with the experimental data. Vapor pressure of the blended systems and pure component density and viscosity have been compared successfully with the experimental data. Important binary interaction parameters for the aqueous blends over a wide temperature, pressure, and concentration range have been estimated for NRTL, WILSON, and UNIQUAC 4 models. The COSMO-RS theory is further applied in calculating the expected CO(2) solubility over a pressure range of 1.0–3.0 bar and temperature range of 303.15–323.15 K. Henry’s constant and free energy of solvation to realize the physical absorption through intermolecular interaction offered by the proposed solvents. Perceptive molecular learning from the behavior of chemical constituents involved indicated that the best suitable solvent is aq (MDEA + 2-MPZ).