文献类型：期刊文献

英文题名：The shape selectivity of zeolites in isobutane alkylation: An investigation using CBMC and MD simulations

作者：Cao, Piao[1];Zheng, Weizhong[1];Sun, Weizhen[1];Zhao, Ling[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]XinJiang Univ, Sch Chem & Chem Engn, Urumqi 830046, Peoples R China

年份：2021

卷号：245

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20213110714873);WOS:【SCI-EXPANDED(收录号:WOS:000704405800010)】；

基金：Financial support by the National Natural Science Foundation of China (91434108) is gratefully acknowledged.

语种：英文

外文关键词：Isobutane alkylation; Zeolite; Molecular simulation; Adsorption; Diffusion

摘要：The adsorption and diffusion behaviors of C8 isomers and C9 component as main products of the isobu-tane 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. (C) 2021 Elsevier Ltd. All rights reserved.