Abstract
Vinyl acetate (VAc) is a kind of widely used organic raw material which is mainly synthesized by the carbide acetylene method in China. However, trace amounts of benzene impurities in the VAc product has seriously limited its application in fine chemical industry. In this work, multiscale simulation method including molecular level and process simulation are used to screen an effective metal–organic frameworks (MOFs) which could be employed in the pressure swing adsorption (PSA) process. Grand canonical Monte Carlo (GCMC) and configure bias Monte Carlo (CBMC) are combined to investigate the adsorption behavior in different MOFs: Cu-BTC, Zn-BDC, IRMOFs, and M-DOBDC. Special interactions between exposed metal sites in Cu-BTC result in greater benzene adsorption capacity than VAc. Special square channels in Zn-BDC which is close to benzene molecule also favors the adsorption of benzene. The organic chain length and adding functional groups in IRMOFs have no influence on separation selectivity of benzene over...
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
