Accurate pre-calculation of limiting activity coefficients by COSMO-RS with molecular-class based parameterization

被引：4

作者：

Franke, Robert ^{[1
,2
]}

Hannebauer, Bernd ^{[3
]}

Jung, Sebastian ^{[4
]}

机构：

[1] Evon Ind AG, D-45772 Marl, Germany

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[3] AQura GmbH, Evon Ind, D-63457 Hanau, Germany

[4] Tech Univ Dortmund, Lehrstuhl Tech Chem B, D-44227 Dortmund, Germany

来源：

FLUID PHASE EQUILIBRIA | 2013年 / 340卷

关键词：

COSMO-RS; PSRK; UNIFAC; Limiting activity coefficients; DILUTION ACTIVITY-COEFFICIENTS; HENRYS LAW CONSTANTS; ZETA VALENCE QUALITY; BASIS-SETS; LIQUID-MIXTURES; SCREENING MODEL; REAL SOLVENTS; EQUATION; STATE; TRANS-2-BUTENE;

D O I：

10.1016/j.fluid.2012.11.016

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The COSMO-RS method allows mixed-phase thermodynamic parameters to be calculated from quantum-chemically determined surface screening charge-density distributions. For this method we shall present and discuss a parameterization for alkanes and olefins in alcohols, which are important classes of molecules in industrial application. As we were able to demonstrate, the accuracy of predicting from a specialized parameterization can be significantly better than that from a universal parameterization. Furthermore, we critically compared the method with the UNIFAC(Do) group contribution method. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：11 / 14

页数：4

共 2 条

[1] An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite dilution
Paduszynski, Kamil
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (19) : 11835 - 11850
[2] Assessing the activity coefficients of water in cholinium-based ionic liquids: Experimental measurements and COSMO-RS modeling
Khan, Imran
Kurnia, Kiki A.
Sintra, Tania E.
Saraiva, Jorge A.
Pinho, Simao P.
Coutinho, Joao A. P.
FLUID PHASE EQUILIBRIA, 2014, 361 : 16 - 22

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