Fast solvent screening via quantum chemistry: COSMO‐RS approach

AICHE Journal - Tập 48 Số 2 - Trang 369-385 - 2002
Frank Eckert1, Andreas Klamt1
1COSMOlogic GmbH&Co.KG, D-51381 Leverkusen, Germany

Tóm tắt

AbstractCOSMO‐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.

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Tài liệu tham khảo

10.1063/1.469990

10.1063/1.473662

10.1007/978-1-4757-6550-2

10.1016/S0378-3812(99)00306-4

Clausen I. PhD Thesis Technische Universität Berlin Berlin (1999).

10.1002/9780470125830.ch1

10.1021/cr960149m

Flick E. W., 1991, Industrial Solvents Handbook

Frank T. C., 1999, Quickly Screen Solvents for Organic Solids, Chem. Eng. Prog., 95, 41

10.1002/aic.690210607

Fredenslund A., 1977, Vapor Liquid Equilibria Using UNIFAC

Frisch M. J., 2001, Gaussian 98

Gessner W., 1996, Industrial Solvents Handbook

10.1021/ie00013a024

10.1021/ie980347z

10.1016/S0378-3812(97)00242-2

10.1039/a704483f

Grotendorst J., 2000, Modern Methods and Algorithms of Quantum Chemistry

Howard P., 2000, PHYSPROP Database

Kang J. W., 2000, Korea Thermophysical Properties Databank KDB

10.1016/S0378-3812(99)00261-7

10.1021/je9901435

10.1021/j100007a062

Klamt A., 1998, Encyclopedia of Computational Chemistry

10.1016/S0378-3812(00)00357-5

10.1023/A:1011111506388

Klamt A. G. J. P.Krooshof andP.Taylor “The Surface Pair Activity Coefficient Equation: An Alternative to the Quasi‐Chemical Approximation in the Statistical Thermodynamics of Liquid Systems ”AIChE J. in press (2002).

Klamt A. andF.Eckert in preparation.

Klamt A., 2001, COSMOtherm, Version C1.1‐Revision 01.01

10.1021/jp980017s

10.1039/P29930000799

Larsen B. L., 1987, A Modified UNIFAC Group‐Contribution Model for the Prediction of Phase Equilibria and Heats of Mixing, Ind. Eng. Chem. Res., 26, 2274, 10.1021/ie00071a018

Lide D. R., 2000, CRC Handbook of Chemistry and Physics

10.1002/aic.690451217

Marcus Y., 1998, The Properties of Solvents

Prausnitz J. M., 1999, Molecular Thermodynamics of Fluid‐Phase Equilibria

Reid R. C., 1986, The Properties of Gases and Liquids

Sandler S. I., 1998, Chemical and Engineering Thermodynamics

10.1039/b000184h

10.1021/ie00061a030

10.1021/cr00031a013

Weidlich U., 1987, A Modified UNIFAC Model: 1. Prediction of VLE, hE and γ∞, Ind. Eng. Chem. Res., 26, 1372, 10.1021/ie00067a018

10.1080/02772249809358557

1998, Toxicol. Environ. Chem., 67, 275

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Thông tin xuất bản

AICHE Journal

Tập 48 Số 2

369-385

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