A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation

Polysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of better-performing MMM cannot be precisely studied experimental conditions. Thus, it requires an atomistic scale study to elucidate separation performance silica/polysulfone MMMs. As most work empirical models transport properties have been limited pure gas, computational framework molecular simulation is required in MMMs reflect real membrane In this work, Monte Carlo (MC) dynamics (MD) simulations were employed solubility diffusivity CO2/CH4 varying concentrations (i.e., 30% CO2/CH4, 50% 70% CO2/CH4) content 15–30 wt.%). The accuracy simulated structures was validated published literature, followed by at 308.15 K 1 atm. Simulation results concluded increase free volume increasing weight percentage silica. It also found that consistently exhibited higher when compared showed competitive gases, which more apparent CO2 increases. context, increment permeation observed > CO2/CH4). diffusivity, solubility, permeability gases until 25 wt.%, decrease 30 wt.% An model based on parallel resistance approach developed incorporating mathematical formulations permeability. quantify effect transport, 18% 15% error respectively, comparison data. This provides basis future understanding using modeling techniques conditions demonstrate