Permeabilities of CO2 H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations

摘要

Molecular dynamics simulations are used to study the transport of CO2, H2S and CH4 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 CH4, whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO2/CH4 and H2S/CH4 selectivity was estimated to be more than 104 and 105, respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.