Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria

Abstract

Two recent and fully open source COSMO-SAC models are assessed for the first time on the basis of very large experimental data sets. The model performance of COSMO-SAC 2010 and COSMO-SAC-dsp (2013) is studied for vapor−liquid equilibrium (VLE) and infinite dilution activity coefficient (γ i ∞) predictions, and it is benchmarked with respect to the group contribution models UNIFAC and mod. UNIFAC(DO). For this purpose, binary mixture combinations of 2 295 components are investigated. This leads to 10 897 γ i ∞ and 6 940 VLE mixtures, which correspond to 29 173 γ i ∞ and 139 921 VLE data points. The model performance is analyzed in terms of chemical families. A MATLAB program is provided for the interested reader to study the models in detail. The comprehensive assessment shows that there is a clear improvement from COSMO-SAC 2010 to COSMO-SAC-dsp and from UNIFAC to mod. UNIFAC(DO). The mean absolute deviation of γ i ∞ predictions is reduced from 95% to 86% (COSMO-SAC 2010 to COSMO-SAC-dsp) and from 73% to 58% (UNIFAC to mod. UNIFAC(DO)). A combined mean absolute deviation is introduced to study the temperature, pressure, and vapor mole fraction errors of VLE predictions, and it is reduced from 4.77% to 4.63% (COSMO-SAC 2010 to COSMO-SAC-dsp) and from 4.47% to 3.51% (UNIFAC to mod. UNIFAC(DO)). Detailed error analyses show that the accuracy of COSMO-SAC models mainly depends on chemical family types, but not on the molecular size asymmetry or polarity. The present results may serve as a reference for the reliability of predictions with COSMO-SAC methods and provide direction for future developments.

Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds

“…The activity coefficients in Eq. (31) computed from the examined model. The solubility product (K CC ) is depend only on temperature and independent to solvent type.…”

“…After obtaining solubility product for desired system, the invariant points as intersections of cocrystal line and solubility line were computed by simultaneous solvation of Eqs. (27) and (31). Afterward, the cocrystal region is determined by varying drug mole fraction between two invariant points and obtaining API mole fraction from Eq.…”

Palmitic‐Acid‐Based Hydrophobic Deep Eutectic Solvents for the Extraction of Lower Alcohols from Aqueous Media: Liquid–Liquid Equilibria Measurements, Validation and Process Economics

“…Before its preparation, quantum chemical based COSMO‐SAC model was used to predict the molar ratio of HBD and HBA . The application of COSMO‐SAC in areas like distillation, extraction, and absorption is well known . The preparation can start after obtaining the optimum ratio of DL‐menthol and palmitic acid.…”

“…[37,38] The application of COSMO-SAC in areas like distillation, extraction, and absorption is well known. [37][38][39][40][41][42][43][44] The preparation can start after obtaining the optimum ratio of DL-menthol and palmitic acid. The simplified form of solid-liquid equilibrium problem as predicted and initiated by the COSMO-SAC model is given below [45,46,16]…”

SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry

“…zeigt die Temperaturabweichungen (VLE) für zwei Modelle und verschiedene Familienkombinationen. Auf der Grundlage systematischer Analysen wurden Darstellungen entwickelt, anhand derer sich die Qualität der Methoden leichter erkennen lässt . Abb.…”