Molecular simulation and optimization on the microporous structure in carbon molecular sieve membrane for CO2/CH4 separation
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论文类型：期刊论文
发表时间：2020-01-01
发表刊物：CHEMICAL PHYSICS LETTERS
收录刊物：EI、SCIE
卷号：738
ISSN号：0009-2614
关键字：Carbon molecular sieve membrane; Gas separation; Molecular simulation; Pore size; Structure optimization
摘要：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.