(342af) Computational Analysis of Confined Deep Eutectic Solvents and Ionic Liquids for Separations of Carbon Dioxide from Methane

Classical molecular dynamics simulations and Monte Carlo simulations were performed to investigate gas separations of carbon dioxide from methane by deep eutectic solvents (DES) confined in graphite pores of 2 nm and 5 nm in width. The DES studied was choline chloride + ethylene glycol (ethaline) with 1:2, 1:4, and 1:8 molar ratios. The gas bulk mixture to be separated consisted of carbon dioxide and methane with a 5: 95 molar ratio at a temperature of 318 K and pressures on the order of 100 bar. The separation performance of these systems in terms of the solubility selectivity, diffusion selectivity, and permselectivity of the confined DES will be presented, discussed and compared against the performance of the bulk DES. Our results will also be rationalized by examining local density profiles, radial distribution functions and interaction energies.