Molecular simulation and optimization on the microporous structure in carbon molecular sieve membrane for CO2/CH4 separation

Zigzag-type pore model with a modified structure was proposed to evaluate the effect of micropore structure on the gas separation performance of carbon molecular sieve membranes (CMSM). Molecular simulation was applied to investigate the adsorption and diffusion of equimolar CO2/CH4 mixture in the micropores of CMSM and the separation performance. Results showed that the simulated isotherms of CO2 and CH4 were consistent with the experimental ones at pore size of 0.54 nm. The separation performance of CO2/CH4 mixture would be the largest at pore size of 0.6 nm under bending cell length of 3.767 nm and bending angle of 150 degrees.