(398ah) Molecular Dynamics Simulation of Room Temperature Ionic Liquid Membranes for CO2/CH4 and CO2/N2 Separations

Room temperature ionic liquid (RTIL) membranes have shown great potential for gas separation applications due to their excellent permeability and selectivity. Molecular dynamics simulations were utilized in this work to determine the gas transport properties of CO₂/CH₄ and CO₂/N₂ mixtures in RTIL membranes. Pure gas diffusivity, solubility, and permeance, as well as perm-selectivities were calculated. Six imidazolium-based ionic liquids were selected for the study. The calculated gas transport properties were compared with the experimental data and good agreements were obtained. In addition, our findings confirm the solubility-dominated gas transport through the RTIL membranes.