2005: COSMOtherm & COSMO-RS publications Return to Index
Tailor-made ionic liquids
C JORK, C KRISTEN, D PIERACCINI, A STARK, et al, - Journal of chemical thermodynamics, 2005, vol. 37, No.6, p. 537-558
COSMO-RS was used to optimize ionic liquids as entrainers in the distillative separation of both an azeotropic-aqueous and a close-boiling aromatic test system.
Systems with ionic liquids : Measurement of VLE and ?8 data and prediction of their thermodynamic behavior using original UNIFAC, mod. UNIFAC and COSMO-RS
R KATO, J GMEHLING, et al, Journal of chemical thermodynamics, 2005, vol. 37, No.6, p. 603-619
Vapor-liquid equilibria for six systems at 353 K and activity coefficients at infinite dilution for various solutes were measured and compared with UNIFAC and COSMO-RS predictions.
COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design (Book)
A Klamt - 2005 - Elsevier
The novel technology, COSMO-RS, for predicting thermodynamic properties is described. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions from quantum chemical calculations of the individual compounds in the mixture
Prediction of Solubility of Drugs by Conductor-Like Screening Model for Real Solvents
H Ikeda, K Chiba, A Kanou, N Hirayama - CHEMICAL & PHARMACEUTICAL BULLETIN, Vol. 53 (2005) , No. 2 253 DOI: 10.1248/cpb.53.253
COSMO-RS predictions of solubility of drugs and drug-like compounds in various solvent systems, and the salt effect on the solubility of caffeine, were tested against experimental data.
Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods
H Grensemann, J Gmehling - Industrial & Engineering Chemistry Research, 44 (5), 1610 -1624, 2005. DOI: 10.1021/ie049139z S0888-5885(04)09139-0
A comprehensive comparison of a simplified COSMO-RS re-implementation (COSMO-RS(OL)) and UNIFAC predictions was performed using a large database (Dortmund Data Bank).
Thermodynamics of Phase and Chemical Equilibrium in a Strongly Nonideal Esterification System
S Grob, H Hasse - J. Chem. Eng. Data, 2005, 50 (1), 92 -101, 2005. 10.1021/je0498199 S0021-9568(04)09819-X
Several modeling approaches including the GE models NRTL, UNIQUAC, the PC-SAFT equation of state, and the COSMO-RS model were compared with experimental measurements on the reaction equilibrium of the reversible esterification of acetic acid with 1-butanol . Although, they all produced acceptable results, COSMO-RS had the highest predictive power.
Binary Vapor-Liquid Equilibrium Predictions with COSMOSPACE
D Bosse, HJ Bart - Ind. Eng. Chem. Res, 44 (23), 8873 -8882, 2005.
DOI: 10.1021/ie0487991 S0888-5885(04)08799-8
VLE predictions using COSMOSPACE were compared with the Wilson model, UNIQUAC, and the a priori predictive method COSMO-RS for a broad range of thermodynamic situations.
COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry
M Hornig, A Klamt - Journal of chemical information and modeling, ., 45 (5), 1169 -1177, 2005.
DOI: 10.1021/ci0501948 S1549-9596(05)00194-4
COSMOfrag, a tool to allow the use of COSMO-RS for high throughput ADME screening is presented. By replacing full quantum chemistry calculations with a library of precalculated fragments, several orders of magnitude speed-up is gained with only minimal loss in accuracy.
Computational Screening of Ionic Liquids for Aromatic Extraction Using Cosmo-RS -
KZ Sumon, EZ Hamad - The 2005 Annual Meeting, 2005 - aiche.confex.com, 1 November 2005
COSMO-RS is used for the calculation of solution properties of toluene and heptane in more than a thousand ionic liquid solvents. Some of the data have been compared with experimental values.
Predicting Solubilities in Polymer Systems Using Cosmo-RS
NM Tukur, SM Waziri, EZ Hamad - The 2005 Annual Meeting, 2005, 1 November 2005
A procedure for calculating solubilities in systems containing polymers and polymer blends using COSMO-RS is described, along with the limitations of the approach and comparisons with experiment.
Teaching Molecular Thermodynamics with Cosmotherm
A Klamt, C GmbH&CoKG, B Str - The 2005 Annual Meeting, 2005 - aiche.confex.com
Teaching Molecular Thermodynamics with Cosmotherm. Andreas Klamt, COSMOlogic GmbH&CoKG,
COSMO-RS can visualize the entire pathway from molecules to mixture phase diagrams, providing graphical insight into the interactions between molecules, making it an ideal tool for teaching.
Accurate Prediction of Basicity in Aqueous Solution with COSMO-RS
F ECKERT, A KLAMT, Journal of Computational Chemistry, Volume 27, Issue 1 , Pages 11 - 19
DOI: 10.1002/jcc.20309
Basicity preditions using the COSMO-RS method were tested with 43 varied organic bases and a set of 58 complex multifunctional drug-like compounds.
Prediction of Equilibrium Partitioning of Pharmaceuticals in Octanol-Water and Water-Surfactant Systems
I Smirnova, M Buggert, L Mokrushina, et al, 2 November 2005 - aiche.confex.com
As an alternative to Quantitiative Structure-Activity Relationships (QSAR), the prediction of partition coefficients of pharmaceuticals using COSMO-RS and the UNIFAC model is presented.
Viscosity Calculations on the Basis of Eyring's Absolute Reaction Rate Theory and COSMOSPACE
D Bosse, HJ Bart - Ind. Eng. Chem. Res, 44 (22), 8428 -8435, 2005. 10.1021/ie048797g S0888-5885(04)08797-4
Based on the concepts of COSMO-RS and COSMOSPACE, a new mixture viscosity model has been developed. The required model and component parameters are derived from sigma profiles, which form the basis of the a priori predictive method COSMO-RS.
How to Tailor Ionic Liquids for Separation
C Jork, CBI Wolfgang Arlt - The 2005 Annual Meeting, 1 November 2005 - aiche.confex.com
COSMO-RS was used to optimize ionic liquids as entrainers in the distillative separation of both an azeotropic-aqueous and a close-boiling aromatic test system.
Liquid phase behaviour of 1-hexyloxymethyl-3-methyl-imidazolium-based ionic liquids with hydrocarbons: The influence of anion
U Domanska, A Marciniak - The Journal of Chemical Thermodynamics, Volume 37, Issue 6, June 2005, Pages 577-585, Ionic Liquids
Experimental LLE measurements for 20 binary systems in ionic liquids showed excellent agreement with predictions from COSMO-RS. The trends for UCST and alkyl chain length were also predicted correctly.
Prediction of Adsorption Equilibria from Physical Properties of the Pure Components
G Schürer, W Peukert - Springer Science, Adsorption 11: 43-47, 2005
A method for predicting adsorption equilibria on unknown heterogeneous surfaces is described using DFT calculations and COSMO-RS for the fully characterized components, and experimental calibration using suitable examples to build an 'equivalent' model for the unknown surfaces.
Vapor-liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods
D Constantinescu, A Klamt, D Geana - Fluid Phase Equilibria, 2005, vol. 231, No.2, p. 231-238
Predictions of vapor-liquid equilibria were calculated using a modified Huron-Vidal mixing rule procedure, based on available activity coefficients. These activity coefficients were calculated with COSMO-RS and with a variation of this model, COSMO-SAC.
Prediction of gas solubility in battery formulations
P KOLAR, H NAKATA, JW SHEN, A TSUBOI, H SUZUKI,et al, Fluid Phase Equilibria, Vol.228, 59-66, 2005
COSMO-RS and the PSRK model were used to predict solubilities of nine gases in battery electrolyte formulations composed of five organic carbonates and lithium salts. The results were compared to experimental data.
Vapour-liquid equilibrium for the 2-methylpropane + methanol, +ethanol, +2-propanol, +2-butanol and +2-methyl-2-propanol systems at 313.15 K
T Ouni, A Zaytseva, P Uusi-Kyyny, et al, Fluid Phase Equilibria, Vol.232, No.1-2, 90-99, 2005
Isothermal vapour-liquid equilibrium measurements for five binary systems were compared with predictions given by UNIFAC and COSMO-RS.
Diffusion, Viscosity, and Thermodynamics in Liquid Systems (PhD thesis)
D. Bosse, 2005, Technische Universität Kaiserslautern, Maschinenbau und Verfahrenstechnik, 2005, kluedo.ub.uni-kl.de
COSMO-RS is discussed and evaluated against other methods for predicting thermodynamic properties