(626a) Molecular Dynamics Simulations of Confined Deep Eutectic Solvents for Separations of Carbon Dioxide from Methane

Classical molecular dynamics (MD) simulations were performed to study the gas separation performance of several deep eutectic solvents (DESs) confined in slit nanopores of different widths. The gas mixture consisted of carbon dioxide : methane with 5:95 molar ratio, at a temperature T = 318 K and an initial pressure P = 10 MPa. The DESs examined were ethaline mixtures (choline chloride : ethylene glycol at molar ratios 1:2, 1:4 and 1:8), confined inside slit graphite and rutile [110] nanopores of width H = 2 nm and 5 nm. The performance of the nanoconfined DESs in terms of solubility selectivity, diffusivity selectivity, and permselectivity will be compared and discussed. These results will be rationalized by examining local density profiles, radial distribution functions and interaction energies.