文献类型：期刊文献

英文题名：COSMO-descriptor based computer-aided ionic liquid design for separation processes. Part I: Modified group contribution methodology for predicting surface charge density profile of ionic liquids

作者：Zhang, Jianan[1];Peng, Daili[1];Song, Zhen[1];Zhou, Teng[2];Cheng, Hongye[1];Chen, Lifang[1];Qi, Zhiwen[1]

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, Sandtorstr 1, D-39106 Magdeburg, Germany

年份：2017

卷号：162

起止页码：355

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20170503303431);WOS:【SCI-EXPANDED(收录号:WOS:000397832600030)】；

基金：This research is supported by the National Natural Science Foundation of China (NSFC U1462123, 21576081), Major State Basic Research Development Program of China (973 Program 2012CB720502), PetroChina Innovation Foundation, Fundamental Research Funds for the Central Universities of China, and 111 Project (B08021).

语种：英文

外文关键词：Computer-aided ionic liquid design (CAILD); Surface charge density profile (sigma-profile); Molecular descriptor; Cavity volume

摘要：When applying COSMO-based models in Computer-Aided Ionic Liquid Design (CAILD), the generation of surface charge density profiles (sigma-profiles) and cavity volumes (V-COSMO) of ILs is particularly important but too computationally expensive with quantum chemical calculations. In this work, a modified group contribution methodology, the COSMO-GC-IL method, is proposed for quick prediction of IL sigma-profiles and V-COSMO based on sigma-profiles of IL groups in their reference states (COSMO descriptors), together with two modification parameters (stretch and translation parameters). The influence of molecular environment on target groups can be well described and IL isomers are thereby distinguishable. To verify the method, a profiles and V-COSMO generated from the present method and from the DMol(3) database are employed to calculate activity coefficients of 28,644 binary systems and 3410 liquid-liquid equilibria of ternary mixtures. Their close results in most cases demonstrate the reliability of the COSMO-GC-IL method. (C) 2016 Elsevier Ltd. All rights reserved.