文献类型：期刊文献

英文题名：Microstructures of the Sulfonic Acid-Functionalized Ionic Liquid/Sulfuric Acid and Their Interactions: A Perspective from the Isobutane Alkylation

作者：Zheng, Weizhong[1];Huang, Chizhou[1];Sun, Weizhen[1];Zhao, Ling[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2018

卷号：122

期号：4

起止页码：1460

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20180604764884);WOS:【SCI-EXPANDED(收录号:WOS:000424731000012)】；

基金：The financial support from the National Natural Science Foundation of China (91434108) is gratefully acknowledged.

语种：英文

外文关键词：Reusability - Alkylation - Hydrogen bonds - Molecular dynamics - Ions - Calculations - Catalyst activity - Ionic liquids - Hydrogen

摘要：The all-atom force field for concentrated sulfuric acid (98.30 wt %) was developed in this work based on ab initio calculations. The structural and dynamical properties of sulfuric acid and the mixing behaviors of sulfuric acid with ionic liquids (ILs), i.e., SFIL (1-methyl-3-(propyl-3-sulfonate) imidazolium bisulfate ([PSMim][HSO4])) and non-SFIL (1-methyl-3-propyl imidazolium bisulfate ([PMim] [HSO4])), were investigated using a molecular dynamics simulation. For sulfuric acid, most H3O+ ions were found beside HSO4- ions, forming a contact ion pair with the HSO4- ions, and three-dimensional hydrogen-bonding networks existed in the sulfuric acid. Analyses indicate that both ILs could be miscible with sulfuric acid with a strong exothermic character. The new strong interaction site between the sulfonic acid group of SFIL and an H2SO4 molecule through a strong hydrogen-bonding interaction was observed, which was beneficial to the catalytic activity and stability of the sulfuric acid. This observation is in good agreement with the experimental results that indicate SFILs could enhance the reusability of sulfuric acid for the isobutane alkylation about 4-fold compared to that of non-SFILs. Hopefully this work will provide insights into the screening and designing of new isobutane alkylation catalysts based on sulfuric acid and SFILs.