Permeabilities of CO(2), H(2)S and CH(4) through Choline-Based Ionic Liquids: Atomistic-Scale Simulations

Molecular dynamics simulations are used to study the transport of CO [Formula: see text] , H [Formula: see text] S and CH [Formula: see text] molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH [Formula: see text] , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO [Formula: see text] /CH [Formula: see text] and H [Formula: see text] S/CH [Formula: see text] selectivity was estimated to be more than 10 [Formula: see text] and 10 [Formula: see text] , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.