文献类型：期刊文献

英文题名：Extending the UNIFAC model for ionic liquid-solute systems by combining experimental and computational databases

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

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

年份：2020

卷号：66

期号：2

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20194507648540);WOS:【SCI-EXPANDED(收录号:WOS:000491656900001)】；

基金：Max Planck Society; National Natural Science Foundation of China, Grant/Award Number: 2181101120; Deutsche Forschungsgemeinshaft, Grant/Award Number: SU 189/9-1

语种：英文

外文关键词：COSMO-RS; infinite dilution activity coefficient; ionic liquids; LLE; VLE; UNIFAC-IL

摘要：Considering that the predictive UNIFAC model is highly valuable for the solvent selection, process design and optimization of separation tasks, a large extension of this model to ionic liquid (IL)-solute systems is presented by combining experimental and COSMO-RS derived databases. The experimental infinite dilution activity coefficient (gamma(infinity)) data of different solutes in ILs are first collected exhaustively to extend UNIFAC-IL to cover all involved IL and conventional functional groups. Afterwards, the experimental and COSMO-RS calculated gamma(infinity) are compared for different types of solutes to evaluate the potential of using COSMO-RS predictions as quasi-experimental data for further UNIFAC-IL extension. In the cases where COSMO-RS can provide quantitatively accurate predictions after calibration, additional gamma(infinity) database is specifically generated to regress more group interaction parameters in the UNIFAC-IL model. Finally, a large experimental liquid-liquid and vapor-liquid equilibria database is collected and employed to evaluate the predictive performance of the obtained gamma(infinity)-based UNIFAC-IL model.