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 binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
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.
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.
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.
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.
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.
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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Predicted vapor + liquid equilibria (VLE) for six systems using the group contribution methods (UNIFAC) and COSMO-RS are compared with experimental measurements.
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.
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.
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 equilibria in binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
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 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.
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 binary mixtures that contain a room-temperature ionic liquid and an organic solvent were measured and compared to predictions from COSMO-RS.
The experimental rmeasurements of VLE data for three systems with different organic sulfur compounds were compared with original UNIFAC, UNIFAC-Dortmund, and COSMO-RS.
Discusses how for regular solvent extraction, many criteria can be evaluated from computer calculations using predictive models such as UNIFAC, COSMO-RS, etc.
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.
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.
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.
This review discusses the potential of ionic liquids for diverse industrial applications, and reviews theoretical methods to predict their properties such as COSMO-RS.
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.
A quantitative structure property relationship (QSAR) to predict the solubility of athracene is compared to previously published results from COSMO-RS.
Isothermal vapor-liquid equilibria were measured, and the results were compared with the Wilson, original UNIFAC, UNIFAC-Dortmund, and COSMO-RS predictive models.
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.