Novel aqueous (aq) blends
of N-methyldiethanolamine (MDEA), sulfolane (TMSO2), 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 CO2. 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 CO2 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).