Abstract
The adsorption and diffusion behaviors of C8 isomers and C9 component as main products of the isobutane alkylation catalyzed by zeolites with different topologies were investigated using configurational bias Monte Carlo (CBMC) and MD simulations in this work. The adsorption capacity of zeolites at 353 K and 2.0 MPa relies on their pore volume with the order of FAU > BEA > LTL > MOR. The diffusion coefficient of C8 and C9 molecules increases with the decrease of loading and the increase of temperature, and the more compact molecules diffuse slower than the slimmer ones at low loadings while quicker at higher loadings. It was found that for zeolites, small adsorption heat of C8 isomers, or large molecular diffusion coefficient would correspond to a high selectivity of target alkylates. Particularly, BEA zeolite with large RPLD/LCD shows high reaction selectivity, rendering it a good candidate catalyst for C4 alkylation.
Sign-in/Register to access full text options 
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 callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
