2006: COSMOtherm & COSMO-RS publications Return to Index
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)
S Sinnecker, A Rajendran, A Klamt, M Diedenhofen, … - J. Phys. Chem. A, 2006 - acsinfo.acs.org
Accurate predictions of electronic g-values of organic radicals were obtained by employing a recently developed self-consistent modification of COSMO-RS which is introduced in this paper as direct COSMO-RS (D-COSMO-RS).
Liquid-liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1 -butyl -3 -methylimidazolium methylsulfate + hydrocarbons)
U DOMANSKA, A POBUDKOWSKA, F ECKERT - Green chemistry(Print), 2006 - cat.inist.fr
Liquid-liquid equilibria in binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
Infinite Dilution Activity Coefficients for Trihexyltetradecyl Phosphonium Ionic Liquids: Measurements and COSMO-RS Prediction
Tamal Banerjee and Ashok Khanna* - J. Chem. Eng. Data, 2006 - pubs.acs.org
The COSMO-RS method was calibrated and used to predict infinite dilution activity coefficients in the high molecular weight trihexyl-tetradecyl-phosphonium cation based ionic liquids.
Prediction of Binary Vapor-Liquid Equilibria for Hydrofluorocarbons and Imidazolium Based Ionic Liquid Systems Using Cosmo-RS
SR Lustig - The 2006 Annual Meeting, 2006 - aiche.confex.com
Predictions of the vapor-liquid equilibria (VLE) of various hydrofluorocarbons (HFCs) in room-temperature ionic liquids (RTILs) using COSMO-RS and the quantum mechanical package, TURBOMOLE, were tested against experiment.
Prediction of Binary VLE for Imidazolium Based Ionic Liquid Systems Using COSMO-RS
T Banerjee, MK Singh, A Khanna - Ind. Eng. Chem. Res. 2006, 45, 3207-3219 - acsinfo.acs.org
Predictions of binary vapor-liquid equilibria of ionic liquids with COSMO-RS are presented. The results and advantages of the COSMO-RS model are compared to the Wilson, NRTL, and UNIQUAC models.
Powering Process-Simulators with Predictive Cosmo-Rs Thermodynamics
A Klamt, F Eckert - The 2006 Annual Meeting, 2006 - aiche.confex.com
A CAPE-OPEN compliant interface between COSMOtherm and thermo packages of process simulators, with a special mode of interaction with the ASPEN simulator, is presented.
Prediction of Equilibrium Partitioning of Nonpolar Organic Solutes in Water- Surfactant Systems by UNIFAC and COSMO-RS Models
M Buggert, L Mokrushina, I Smirnova, R SCHOMÄCKER … - Chemical Engineering & Technology, 2006 - doi.wiley.com
This study compares the ability of the group-contribution UNIFAC model and COSMO-RS to predict solute partitioning in aqueous surfactant solutions, and recommends some extensions to the methods.
In Silico Prediction of Medium Effects on Esterification Equilibrium Using the COSMO-RS Method
M Fermeglia, P Braiuca, L Gardossi, S Pricl, PJ … - Biotechnology Progress, 2006 - pubs.acs.org
It is demonstrated that the COSMO-RS method performs better than the traditional UNIFAC method in predicting solvent effects on esterification reactions of industrial importance in the field of biocatalysis.
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Systems with Ionic Liquids: Measurement and Prediction of Their Thermodynamic Behavior Using Unifac and Cosmo-Rs
R Kato - The 2006 Annual Meeting, 2006 - aiche.confex.com
Predicted vapor + liquid equilibria (VLE) for six systems using the group contribution methods (UNIFAC) and COSMO-RS are compared with experimental measurements.
COSMOsim: Bioisosteric Similarity Based on COSMO-RS Profiles
Michael Thormann, Andreas Klamt,* Martin Hornig, and Michael Almstetter
Sigma profiles from COSMO-RS are proposed as a novel approach for the quantification of drug similarity. The sigma profiles are shown to correlate with various kinds of partition and adsorption properties including adsorption, distribution, metabolism, and excretion (ADME) parameters such as solubility, pKa, log BB, and many others.
Functional dependency of structures of ionic liquids: do substituents govern the selectivity of enzymatic glycerolysis?
Z Guo, B Chen, RL Murillo, T Tan, X Xu - Org. Biomol. Chem, 2006 - rsc.org
It is demonstrated that COSMO-RS shows good agreement with experimental observations in predicting the effects on reversible multistep reactions of adjusting the substituents of ionic liquids.
Liquid-liquid equilibrium in mixtures of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate and an alkanol
K SAHANDZHIEVA, D TUMA, S BREYER, APS KAMPS, G … - Journal of chemical and engineering data(Print), 2006 - cat.inist.fr
The liquid-liquid phase equilibrium of ionic liquids at room temperature were investigated over the entire composition range and compared with predictions from UNIQUAC and COSMO-RS.
(Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones
U DOMANSKA, A POBUDKOWSKA, F ECKERT - Journal of chemical thermodynamics, 2006 - cat.inist.fr
Liquid-liquid equilibria in binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
Sorption Equilibrium of 190 Organic Vapors in Soil Organic Matter as a Function of Temperature and Humidity: Experiments and Modelling
C Niederer, KU Goss, RP Schwarzenbach - The 18th World Congress of Soil Science, 2006 - acs.confex.com
A comparison of the calculated sorption coefficients with experimental data show that COSMOtherm can predict the experimental data within a factor of 4-5. In addition, the relative precision of the calculated partition coefficients is excellent.
The conductor-like screening model for polymers and surfaces
B Delley, Molecular Simulation, Volume 32, Number 2, February 2006 , pp. 117-123(7)
DOI: 10.1080/08927020600589684
The DMol 3 COSMO method is modified for infinite polymer and surface models with periodic boundary conditions, as well as three dimensionally periodic solid models with internal surfaces. Evaluation was done by taking the standard deviation of COSMOtherm predictions for the benchmark values using optimized COSMO-RS parameters.
Computational Study of Aqueous Reactions in Tocopherol Regeneration
R Lui, AL Cooksy - J. Chem. Theory Comput., 2 (5), 1395 -1402, 2006
A computational study is presented of the aqueous proton-transfer reactions of the tocopheroxyl radical with BP86/TZVP/DGA1 with a COSMO solvent model. Additional solvent corrections from COSMO-RS theory were subsequently added.
Liquid–liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methylsulfate + hydrocarbons)
Urszula Domaska, Aneta Pobudkowska and Frank Eckert, Green Chem., 2006, 8, 268 - 276, DOI: 10.1039/b514521j
Liquid-liquid equilibria in binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
Vapor-Liquid Equilibrium for Binary System of 1-Propanethiol, Thiophene, and Diethyl Sulfide with Toluene at 90.03 kPa
S Erlin, A Zaytseva, P Uusi-Kyyny, K Younghun, KI, J. Chem. Eng. Data, 51 (4), 1372 -1376, 2006
The experimental rmeasurements of VLE data for three systems with different organic sulfur compounds were compared with original UNIFAC, UNIFAC-Dortmund, and COSMO-RS.
Liquid-Liquid Equilibrium in Mixtures of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate and an Alkanol
K Sahandzhieva, D Tuma, S Breyer, l PS Kamps, and G Maurer, J. Chem. Eng. Data, 51 (5), 1516 -1525, 2006
Liquid-liquid equilibrium of three binary systems was measured and compared with predictions from COSMO-RS and from a UNIQUAC-based correlation.
Affinity Solvents for Intensified Organics Extraction: Development Challenges and Prospects
AB de Haan - Tsinghua Science & Technology, Volume 11, Issue 2, April 2006, Pages 171-180, Elsevier
Discusses how for regular solvent extraction, many criteria can be evaluated from computer calculations using predictive models such as UNIFAC, COSMO-RS, etc.
Prediction of phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures by cubic equation of state with G(E) type mixing rule based on COSMO-RS
Shimoyama Y, Iwai Y, Takada S, Arai Y, Tsuji T, Hiaki T, Fluid Phase Equilibria, Vol.243, No.1-2, 183-192, 2006
Phase equilibria for mixtures containing water, hydrocarbons and alcohols at high temperatures and pressures were predicted by a cubic equation of state with an excess Gibbs free energy (G(E)) type mixing rule using activity coefficients calculated by COSMO-RS.
Calculation of physical gas solubilities in various solvents with COSMO-RS
M Miltner, A Miltner, A Friedl - Chemie Ingenieur Technik, Chemie Ingenieur Technik, Vol.78, No.8, 1087-1092, 2006
Presents calculations of physical gas solubilities in various solvents with COSMO-RS.
Separation of 1-hexene and n-hexane with ionic liquids
ZG Lei, W Arlt, P Wasserscheid - Fluid Phase Equilibria, Vol.241, No.1-2, 290-299, 2006
Taking conformational analysis into account, COSMO-RS was used to make a priori predictions for various solvents and ionic liquids.
Molecular Models for Fluids [BOOK]
K Lucas - 2006 - (ISBN-13: 9780521852401) DOI: 10.2277/0521852404
Presents the development of modern molecular models for fluids, from the interdisciplinary fundamentals of classical and statistical mechanics, electrodynamics, and quantum mechanics, and includes discussion on COSMO-RS.
Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods
E Mullins, R Oldland, YA Liu, S Wang, SI Sandler, Ind. Eng. Chem. Res. 2006, 45, 4389 - 4415
Presents a web-based sigma profile database of 1432 compounds facilitating fast COSMO-RS predictions without the need for the quantum mechanics calculation, and describes the procedure for sigma profile generation. Caution is recommended regarding the quality of the geometries used for the COSMO calculations.
Prediction of minimum flash point behaviour for binary mixtures
M Vidal, WJ Rogers, MS Mannan, Process Safety and Environmental Protection, Volume: 84, Issue: B1, January 2006, Page: 1-9, Print ISSN: 0957-5820, Electronic ISSN: 1744-3598
Quantum chemical calculation methods such as COSMO-RS and theoretical methods such as UNIFAC are evaluated for the prediction of MFPB mixtures.
INNOVATIVE APPLICATIONS OF IONIC LIQUIDS AS “GREEN” ENGINEERING LIQUIDS
H Zhao - Chemical Engineering Communications, Volume 193, Issue 12 December 2006 , pages 1660 - 1677
This review discusses the potential of ionic liquids for diverse industrial applications, and reviews theoretical methods to predict their properties such as COSMO-RS.
Predicting the Partitioning Behavior of Various Highly Fluorinated Compounds
HPH Arp, C Niederer, KU Goss, Environ. Sci. Technol., 40 (23), 7298 -7304, 2006
Compared to the other methods investigated to predict properties important for estimating environmental fate and transport, COSMOtherm was found to be one of the most accurate methods.
Predicting solubility of anthracene in non-aqueous solvent mixtures using a combination of Jouyban-Acree and Abraham models
A Jouybana, M Khoubnasabjafari, WE Acree Jr, Chem Pharm Bull (Tokyo). 2006 Aug;54(8):1124-30, ISSN 0009-2363
A quantitative structure property relationship (QSAR) to predict the solubility of athracene is compared to previously published results from COSMO-RS.
Separation Science with Ionic Liquids
W Arlt, O Spuhl, Z Lei - AIChE 2006 Annual Meeting, 2006 - aiche.confex.com
The author's approach to tailoring ionic liquids using COSMO-RS, including conformational analysis, is described.
Vapor-Liquid Equilibrium for Binary System of Thiophene + n-Hexane at (338.15 and 323.15) K and Thiophene + 1-Hexene at (333.15 and 323.15) K
E Sapei, A Zaytseva, P Uusi-Kyyny, KI Keskinen, J … -J. Chem. Eng. Data, 51 (6), 2203 -2208, 2006
Isothermal vapor-liquid equilibria were measured, and the results were compared with the Wilson, original UNIFAC, UNIFAC-Dortmund, and COSMO-RS predictive models.
Vapor Liquid Equilibrium for Six Binary Systems of C 4-Hydrocarbons+ 2-Propanone
M Pasanen, A Zaytseva, P Uusi-Kyyny, JP Pokki, M, J. Chem. Eng. Data, 51 (2), 554 -561, 2006
Isothermal vapor-liquid equilibria of six binary systems were measured, and the results were compared with the Wilson, original UNIFAC, UNIFAC-Dortmund, and COSMO-RS predictive models.