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.
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.
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
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.
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).
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.
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 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.