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Understanding interfacial behaviors of isobutane alkylation with C4 olefin catalyzed by sulfuric acid or ionic liquids
Author(s) -
Zheng Weizhong,
Wang Huanying,
Xie Wenxiu,
Zhao Ling,
Sun Weizhen
Publication year - 2018
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.15984
Subject(s) - isobutane , alkyl , ionic liquid , catalysis , alkylation , chemistry , van der waals force , olefin fiber , solubility , phase (matter) , ionic bonding , hydrocarbon , sulfuric acid , chemical engineering , molecular dynamics , organic chemistry , computational chemistry , ion , molecule , engineering
The interfacial properties between the hydrocarbon phase including isobutane and 2‐butene and the catalyst phase including H 2 SO 4 or ionic liquids (ILs) with various alkyl chain length on their imidazolium cations have been investigated using molecular dynamics (MD) simulations. Compared to H 2 SO 4 , ILs can obviously improve the interfacial width, solubility and diffusion of reactants at the interface. The ILs with longer chains on cations exhibit a significant density enrichment of alkyl chains at the interface and tend to orient themselves with alkyl chains perpendicular to the interface and protruding into the reactant phase, which is in good agreement with the van der Waals energy between the reactants and cations of the ILs. The ILs with longer chains can improve the interfacial width and facilitate the dissolution of isobutane in catalyst phase, and thus exhibit a better catalytic performance, which agrees well with alkylation experiments in this work. © 2017 American Institute of Chemical Engineers AIChE J , 64: 950–960, 2018