The diffusion and adsorption behaviors of benzene and propylene in zeolites (MFI, MWW, BEA) were studied using molecular dynamics and grand canonical Monte Carlo simulation. The diffusion coefficients of benzene and propylene in MFI, MWW and BEA zeolites were calculated by simulating the mean-square displacements at 298 and 600K. Benzene and propylene obeyed different adsorption rules in the channels of the three zeolites. For propylene, the molecular loadings decreased in the order: BEA(linear channel) > BEA (tortuous channel) > MFI(linear channel) > MWW(12-membered rings, 12MR channel) > MFI(tortuous channel) > MWW (10-membered rings, 10MR channel). For benzene, the molecular loadings decreased in the order: BEA(linear channel) > BEA(tortuous channel) > MWW(12MR channel) > MFI(linear channel) > MFI(tortuous channel) > MWW(10MR channel).

Diffusion and Adsorption of Benzene and Propylene in MFI, MWW and BEA Zeolites: Molecular Dynamics and Grand Canonical Monte Carlo Simulations. X.Y.Sun, W.Jiao, S.G.Xiang, J.W.Li: Chemical Research in Chinese Universities, 2011, 27[2], 318-23