文献类型：期刊文献

英文题名：Computer-aided ionic liquid design for separation processes based on group contribution method and COSMO-SAC model

作者：Peng, Daili[1];Zhang, Jianan[1];Cheng, Hongye[1];Chen, Lifang[1];Qi, Zhiwen[1]

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

年份：2017

卷号：159

起止页码：58

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20162402479596);WOS:【SCI-EXPANDED(收录号:WOS:000392678300006)】；

基金：This research is supported by the National Natural Sciences Foundation of China (U1462123), PetroChina Innovation Foundation, Major State Basic Research Development Program of China (2012CB720502), and 111 Project (B08021).

语种：英文

外文关键词：Computer-aided ionic liquid design; COSMO-SAC; Group contribution; MINLP; Separation process; CO2 absorption

摘要：For design of ionic liquid (IL) solvents for a specific separation process, a computer-aided ionic liquid design (CAILD) method based on multi-scale simulations is presented. A new group contribution based approach GC-COSMO for ILs is established for estimating the a-profiles and cavity volumes of cations, where ILs are structured by three parts, i.e., one anion, one cation skeleton, and substituents on cation skeleton. Prediction models, including the COSMO-SAC model for thermodynamic properties and semi empirical models for physical properties, are integrated into a computational IL design framework. A mixed-integer nonlinear programming (MINLP) problem is then formulated to optimize the separation performance combing the constraints of structural feasibility and physical properties. The optimal IL solvents are identified using a deterministic optimization method with branch and bound algorithm. The CAILD method is successfully tested for two typical separation examples, i.e. extraction of benzene from cyclohexane and post-combustion CO2 capture. (C) 2016 Elsevier Ltd. All rights reserved.