2004: COSMOtherm & COSMO-RS publications Return to Index
A critical assessment on two predictive models of binary vapor–liquid equilibrium
M Neiman, H Cheng, V Parekh, B Peterson, K Klier, Phys. Chem. Chem. Phys., 2004, 6, 3474 - 3483
DOI: 10.1039/b400322e
COSMO-RS is compared with a hybrid molecular dynamics and activity coefficient correlation method, for predicting vapor–liquid equilibrium (VLE). COSMO-RS produces the best results.
COSMO-RS predictions in chemical engineering-A study of the applicability to binary VLE
O Spuhl, W Arlt - Industrial & Engineering Chemistry Research, 43 (4), 852 -861, 2004.
COSMO-RS predictions of vapor-liquid equilibria, phase behavior, and activity coefficients in mixtures are compared against experimental data for a wide range of compounds.
Prediction of Water Solubilities for Selected PCDDs/PCCDFs with COSMO-RS model
S Oleszek-Kudlak, M Grabda, E Shibata, T Nakamura, ORGANOHALOGEN COMPOUNDS – Volume 66 (2004), PHYSICO-CHEMICAL PROPERTIES, DISTRIBUTION AND MODELLING
COSMO-RS predictions of aqueous solubilities of 19 PCDDs/ PCDFs were compared with experimental measurements and published data to estimate the accuracy of the COSMO-RS calculations.
Prediction of vapor liquid equilibria using COSMOtherm
A Klamt, F Eckert, A Klamt, F Eckert - Fluid Phase Equilibria. Vol. 217, no. 1, pp. 53-57. 10 Mar. 2004
COSMO-RS was used to predict the vapor liquid equilibria of problem sets 1a and 1b of the first industrial fluid property prediction challenge. Good quality predictions for both systems have been achieved.
Predicting infinite dilution activity coefficients with the group contribution solvation model: an extension of its applicability to aqueous systems
DE Nanu, B Mennucci, TW de Loos - Fluid Phase Equilibria, 2004, 221, 127
A Group Contribution Solvation model model is used to predict infinite dilution activity coefficients and then compared with the MUNIFAC model and the COSMO-RS model. In addition to the good performance of the specially fitted method of the authors, this article shows good performance for the COSMOtherm predictions, while COSMO-SAC and UNIFAC have considerably larger errors.
Challenges in thermodynamics
W Arlt, O Spuhl, A Klamt - Chemical engineering and processing, 2004, vol. 43, No.3, p. 221-238
A review of COSMO-RS is presented as one of the latest developments in predicting and modelling thermophysical properties related to distillation and focusing on the use of quantum chemistry and powerful equations of state.
Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile
Thesis, M.Sc. RJ Oldland - 2004 - scholar.lib.vt.edu
This thesis includes a review and comparison of COSMO-RS and COSMO-SAC methods, and offers some tools to aid in their application and use.
CHEMICAL PRODUCT DESIGN A New Challenge of Applied Thermodynamics
J ABILDSKOV, GM KONTOGEORGIS - Chemical Engineering Research and Design, Product design and engineering, 2004, vol. 82, no 11 (33 ref.), pp. 1505-1510
This article mentions COSMO-RS as a promising tool for Chemical Product Design.
Thermodynamics of Fluid-Phase Equilibria for Standard Chemical Engineering (ANNIVERSARY ARTICLE)
JM Prausnitz, FW Tavares - AIChE Journal, 2004, Volume 50, Issue 4 , Pages 739 - 761
In this Anniversary article COSMO-RS is mentioned as an attractive new tool, overcoming many limitations of the traditional chemical engineering methods.
Room temperature ionic liquids and their mixtures-a review
KN Marsh, JA Boxall, R Lichtenthaler - Fluid Phase Equilibria, 2004, vol. 219, No.1 (38 ref.), p. 93-98
In this general review article, the exceptional predictive capabilities of COSMOtherm for ionic liquids are discussed.
Molecular Design Using Quantum Chemical Calculations for Property Estimation
A Lehmann, CD Maranas - Industrial and engineering chemistry research, 2004, vol. 43, No.13, p. 3419-3432
Reviews quantum-based methods for property prediction and includes discussions and comparisons on various methods, including COSMO-RS, using a simple hydrofluorocarbon refrigerant design example and a solvent design example.