2003: COSMOtherm & COSMO-RS publications Return to Index
Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS
M Diedenhofen, F Eckert, A Klamt - J. Chem. Eng. Data, 48 (3), 475 -479, 2003.
DOI: 10.1021/je025626e S0021-9568(02)05626-1
COSMO-RS prediction of activity coefficients for 38 compounds in ionic liquids is compared with experimental data.
First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale
A Klamt, F Eckert, M Diedenhofen, ME Beck - J. Phys. Chem. A, 107 (44), 9380 -9386, 2003.
DOI: 10.1021/jp034688o S1089-5639(03)04688-7
The COSMO-RS method is shown to produce an excellent correlation between the calculated free energy of dissociation and experimental pKa, providing a valuable a priori method for the pharmaceutical and agrochemical industries. However, the inconsistency in the slope of the correlation is not yet understood.
Prediction of Infinite Dilution Activity Coefficients Using COSMO-RS
R Putnam, R Taylor, A Klamt, F Eckert, M Schiller - Ind. Eng. Chem. Res., 42 (15), 3635 -3641, 2003. DOI: 10.1021/ie020974v S0888-5885(02)00974-0
Predicted infinite dilution activity coefficients using COSMO-RS are compared to various UNIFAC Group Contribution models published by Voutsas and Tassios that include both aqueous and nonaqueous nonelectrolyte binary mixtures.
Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS
A Klamt - Fluid Phase Equilibria, 30 April 2003, vol. 206, no1-2, pp. 223-235.
DOI: 10.1016/S0378-3812(02)00322-9
Predictions of the mutual solubilities of hydrocarbons and water with COSMO-RS are compared with data published by Tsonopoulos. An in-depth study shows that COSMO-RS is surprisingly accurate in some unexpected areas, particularly regarding the entropic nature of the hydrophobic interactions.
Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST study.
Curutchet C, Salichs A, Barril X, Orozco M, Javier Luque F., J Comput Chem. 2003 Jan 15;24(1):32-45.
This paper claims that simple group additivity methods do not adequately account for electronic, hydrogen bonding, and steric effects and suggests that quantum theoretical methods, such as COSMO-RS, have the potential to improve the accuracy of LogP predictions.
Clothianidin (TI-435)–The third member of the chloronicotinyl insecticide (CNI TM) family
P Jeschke, H Uneme, J Benet-Buchholz, J Stölting, … - Pflanzenschutz-Nachrichten Bayer, 2003 - bayercropscience.com
COSMO-RS is used to calculate some of the physicochemical properties of a successful new insecticide, Clothianidin, presented in this report on the insecticide.
Prediction of halocarbon thermodynamics with COSMO-RS
Eckert F; Klamt A., Fluid Phase Equilibria, Volume 210, Number 1, 30 July 2003 , pp. 117-141(25)
The prediction of thermodynamic refrigerant mixture properties with COSMO-RS is compared with recent accurate experimental vapor-liquid- and liquid-liquid-equilibria data.
Molecular Modeling and Process Simulation: Real Possibilities and Challenges
M Fermeglia, S Pricl, G Longo - Chem Biochem Eng, 2003, vol. 17, No. 1, p 19-29
Several new molecular modelling technologies, including the COSMO-RS method, are reviewed as potential tools for process simulation, to speed product development and guide experiment.
Fragrance compositions for the CO2 washing process
LC Smith, K McDermott, S Sonnenberg, JJ Zhuang, A … - United States Patent 20030087774
The use of COSMO-RS descriptors in the optimization of fragrance compositions is reported in this patent.
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
A Klamt, F Eckert - Fluid Phase Equilibria, Vol.205, No.2, 357-357, 2003.
DOI: 10.1016/S0378-3812(00)00357-5
COSMO-RS, based on quantum chemistry and statistical thermodynamics, is presented as an alternative to structure-interpolating group contribution methods (GCMs). The most important advantages are more general applicability and the sound physical basis which allows for chemical interpretation and understanding of thermophysical behavior.
Prediction of Thermodynamic Material Properties with the COSMO-RS Continuum Model
O Spuhl, W Arlt, AD Hernandez - Chemie Ingenieur Technik, Vol.75, No.1-2, 58-62, 2003
A short communication on the applicability of COSMO-RS to chemical engineering property predictions.
Extractive Distillation: A Review
Z Lei, C Li, B Chen - Separation and Purification Reviews, Volume 32, Issue 2 January 2003 , pages 121 - 213
DOI: 10.1081/SPM-120026627
COSMO-RS is mentioned as a promising tool for extractive distillation