COSMO-SAC-2013: Improved thermodynamic properties predictions

Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware) recently reported a new COSMO-SAC-2013 model, with parameters also available for the COSMO-RS implementation in ADF. With a single set of universal parameters, COSMO-SAC-2013 provides higher accuracy than previous COSMO-SAC models for predicting thermodynamic properties of mixtures, while maintaining the same accuracy for thermodynamic properties of pure compounds.

While the new parameters have been fitted against logP data, they also significantly improve vapor-liquid equilibrium (VLE) properties, such as vapor pressures of mixtures.

Experimental vapor pressures (P) at 373.15 K for the acetone-water system as a function of acetone fraction (x1), compared to predictions with COSMO-SAC models (2013-ADF, 2010, 2007)

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R. Xiong, S. I. Sandler, and R. I. Burnett, An Improvement to COSMO-SAC for Predicting Thermodynamic Properties, Ind. Eng. Chem. Res., 53, 8265–8278 (2014).

Key concepts