Fast solvent screening via quantum chemistry: COSMO-RS approach

被引：1486

作者：

Eckert, F ^{[1
]}

Klamt, A ^{[1
]}

机构：

[1] COSMOlogic GmbH&CoKG, D-51381 Leverkusen, Germany

来源：

AICHE JOURNAL | 2002年 / 48卷 / 02期

关键词：

D O I：

10.1002/aic.690480220

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

COSMO-RS, a general and fast methodology for the a priori prediction of thermophysical data of liquids is presented. It is based on cheap unimolecular quantum chemical calculations, which, combined with exact statistical thermodynamics, provide the information necessary for the evaluation of molecular interactions in liquids. COSMO-RS is an alternative to structure interpolating group contribution methods. The method is independent of experimental data and generally applicable. A methodological comparison with group contribution methods is given. The applicability, of the COSMO-RS method to the goal of solvent screening is demonstrated at various examples of vapor-liquid-, liquid-liquid-, solid-liquid-equilibria and vapor-pressure predictions.

引用

页码：369 / 385

页数：17

共 44 条

[1] INCORPORATION OF SOLVENT EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-ENERGIES AND GEOMETRIES [J].