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Fast solvent screening via quantum chemistry: COSMO‐RS approach
Open accessAbstract
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.
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Cites
CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
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Multiscale Studies on Ionic Liquids
Dong, K., Liu, X., Dong, H., Zhang, X., & Zhang, S. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00776 · Cited by 773
Recycling of multilayer plastic packaging materials by solvent-targeted recovery and precipitation
Walker, T. W., Frelka, N., Shen, Z., Chew, A. K., Banick, J., Grey, S., Kim, M. S., Dumesic, J. A., Van Lehn, R. C., & Huber, G. W. (2020) · Science Advances · doi:10.1126/sciadv.aba7599 · Cited by 442
Predicting the Partitioning Behavior of Various Highly Fluorinated Compounds
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Metadata
- Authors
- Eckert, F., & Klamt, A.
- Venue
- AIChE Journal
- Publisher
- Wiley
- Published
- 2002-02
- Volume
- 48
- Issue
- 2
- Pages
- 369-385
- ISSN
- 0001-1541 (ISSN-L)
- 1547-5905
- OpenAlex
- W2132795750
- Cited by
- 1,799
- References
- 1
- FWCI
- 13.80
- Type
- journal article
- Language
- en
- Open access
- green
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