Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS

被引：204
作者：
Diedenhofen, M [1 ]
Eckert, F [1 ]
Klamt, A [1 ]
机构：
[1] COSMOlog GmbH & Co KG, D-51381 Leverkusen, Germany
来源：
JOURNAL OF CHEMICAL AND ENGINEERING DATA | 2003年 / 48卷 / 03期
关键词：
D O I：
10.1021/je025626e
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
COSMO-RS, a general and fast method for the prediction of thermophysical data of liquids, is used for the calculation of activity coefficients at infinite dilution for 38 compounds in the ionic liquids 1-methyl3-ethylimidazolium bis((trifluoromethyl)sulfonyl)imide, 1,2-dimethyl-3-ethylimidazolium bis((trifluoromethyl)sulfonyl)imide, and 4-methyl-N-butylpyridinium tetrafluoroborate. Calculated values for (314 and 344) K are presented and compared with experimental data.
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页码：475 / 479
页数：5
相关论文
共 19 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[3]   Ionic liquids: Innovative fluids for chemical processing [J].
Brennecke, JF ;
Maginn, EJ .
AICHE JOURNAL, 2001, 47 (11) :2384-2389
[4]   Fast solvent screening via quantum chemistry: COSMO-RS approach [J].
Eckert, F ;
Klamt, A .
AICHE JOURNAL, 2002, 48 (02) :369-385
[5]  
ECKERT F, 2002, COSMOTHERM VERSION C
[6]   Intermolecular potentials for simulations of liquid imidazolium salts [J].
Hanke, CG ;
Price, SL ;
Lynden-Bell, RM .
MOLECULAR PHYSICS, 2001, 99 (10) :801-809
[7]   Solvation of small molecules in imidazolium ionic liquids: a simulation study [J].
Hanke, CG ;
Atamas, NA ;
Lynden-Bell, RM .
GREEN CHEMISTRY, 2002, 4 (02) :107-111
[8]   Thermodynamic properties of mixtures containing ionic liquids. 2. Activity coefficients at infinite dilution of hydrocarbons and polar solutes in 1-methyl-3-ethyl-imidazolium bis(trifluoromethyl-sulfonyl) amide and in 1,2-dimethyl-3-ethyl-imidazolium bis(trifluoromethyl-sulfonyl) amide using gas-liquid chromatography [J].
Heintz, A ;
Kulikov, DV ;
Verevkin, SP .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2002, 47 (04) :894-899
[9]   Thermodynamic properties of mixtures containing ionic liquids.: 1.: Activity coefficients at infinite dilution of alkanes, alkenes, and alkylbenzenes in 4-methyl-n-butylpyridinium tetrafluoroborate using gas-liquid chromatography [J].
Heintz, A ;
Kulikov, DV ;
Verevkin, SP .
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2001, 46 (06) :1526-1529
[10]  
HEINTZ A, IN PRESS J CHEM THER
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