文献类型：期刊文献

英文题名：Computer-Aided Design of Ionic Liquids as Solvents for Extractive Desulfurization

作者：Song, Zhen[1,2];Zhang, Chenyue[2,3];Qi, Zhiwen[1];Zhou, Teng[2];Sundmacher, Kai[2,3]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Max Planck Partner Grp, Shanghai 200237, Peoples R China;[2]Max Planck Inst Dynam Complex Tech Syst, Proc Syst Engn, Sandtorstr 1, D-39106 Magdeburg, Germany;[3]Otto von Guericke Univ, Proc Syst Engn, Univ Pl 2, D-39106 Magdeburg, Germany

年份：2018

卷号：64

期号：3

起止页码：1013

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20174304289530);WOS:【SCI-EXPANDED(收录号:WOS:000424894000018)】；

基金：This research work was supported by the Natural Science Foundation of China (NSFC U1462123, 21776074), Petro-China Innovation Foundation, and 111 Project (B08021). Moreover, Zhen Song acknowledges the financial support of the China Scholarship Council during his joint Ph.D. program (No. 201506740031) with the Max Planck Institute for Dynamics of Complex Technical Systems in Magdeburg, Germany.

语种：英文

外文关键词：ionic liquid design; extractive desulfurization; UNIFAC-IL; mixed-integer nonlinear programming; process simulation

摘要：Although ionic liquids (ILs) have been widely explored as solvents for extractive desulfurization (EDS) of fuel oils, systematic studying of the optimal design of ILs for this process is still scarce. The UNIFAC-IL model is extended first to describe the EDS system based on exhaustive experimental data. Then, based on the obtained UNIFAC-IL model and group contribution models for predicting the melting point and viscosity of ILs, a mixed-integer nonlinear programming (MINLP) problem is formulated for the purpose of computer-aided ionic liquid design (CAILD). The MINLP problem is solved to optimize the liquid-liquid extraction performance of ILs in a given multicomponent model EDS system, under consideration of constraints regarding the IL structure, thermodynamic and physical properties. The top five IL candidates preidentified from CAILD are further evaluated by means of process simulation using ASPEN Plus. Thereby, [C5MPy][C(CN)(3)] is identified as the most suitable solvent for EDS. (c) 2017 American Institute of Chemical Engineers