文献类型：期刊文献

英文题名：Prediction of the Phase Behavior of Ionic Liquid Solutions

作者：Yang, Li[1,2,3];Sandler, Stanley I.[1];Peng, Changjun[2,3];Liu, Honglai[2,3];Hu, Ying[2,3]

机构：[1]Univ Delaware, Dept Chem Engn, Ctr Mol & Engn Thermodynam, Newark, DE 19716 USA;[2]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2010

卷号：49

期号：24

起止页码：12596

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20105113498879);WOS:【SCI-EXPANDED(收录号:WOS:000284991100033)】；

基金：Financial support for this work was provided by the National Natural Science Foundation of China (No 20776040, 20876041, 20736002), National Basic Research Program of China (2009CB219902), Program for Changjiang Scholars and Innovative Research Team in University of China (Grant IRT0721) and the 111 Project (Grant B08021) of China This material is also based upon work partially supported by the National Science Foundation under Grant GOALI-0853685 Finally, we wish to acknowledge the assistance of Prof Jurgen Gmehling for providing us with previously unpublished experimental data from his laboratory, and Russell I Burnett for his assistance in this research

语种：英文

外文关键词：Phase equilibria - Separation - Ions - Molecules - Quantum theory

摘要：Here we examine the application of the COSMO-SAC model to phase equilibrium calculations of solutions containing ionic liquids (ILs) As there is uncertainty about the degree of ionization in these liquids, we consider three methods treating the IL as a neutral molecule, as a separated anion and cation, and essentially as an ion pair In the first case, the needed quantum mechanics calculation is done for the neutral molecule referred to as COSMO-SAC(molecule), and in the other two cases, the calculations are performed for the separated ions in which the IL is treated as two separate components, COSMO-SAC(ions) or COSMO-SAC(CA), in which the separate cosmo files are combined and the IL is treated as a single-component neutral ion pair There is generally good agreement between the predicted results and the experimental data using COSMO-SAC(CA) and COSMO-SAC(ions), while for COSMO-SAC(molecule) the results are less satisfactory and the calculations arc more difficult because of the problems with geometry optimization and the density functional calculations for the large Intact IL molecules The results show that the COSMO-SAC model can give reasonably good predictions for the vapor-liquid equilibria, liquid-liquid equilibria, and infinite dilution activity coefficients for solutions containing ionic liquids