Abstract
The COSMO-RS (Conductor-like Screening Model for Real Solvents) is a
predictive thermodynamic model that has found diverse applications in various
domains like chemical engineering, environmental chemistry, nanotechnology,
material science, and biotechnology. Its core concept involves calculating the
screening charge density on the surface of each molecule and letting these
surface patches interact with each other to calculate thermodynamic properties.
In this study, we aim to enhance the performance of the open-source
implementation openCOSMO-RS by incorporating dispersive interactions between
the paired segments. Several parametrizations were systematically evaluated
through the extensive regression analysis using a comprehensive database of
Vapor-Liquid Equilibrium (VLE), Liquid-Liquid Equilibrium (LLE) and Infinite
Dilution Activity Coefficients (IDACs). Furthermore, the influence of different
combinatorial terms on the model performance was investigated. Our findings
indicate that incorporating dispersive interactions significantly improves the
accuracy of phase equilibrium predictions for halocarbons and refrigerant
mixtures.
Original language | English |
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Article number | 121425 |
Journal | Chemical Engineering Science |
Volume | 309 |
Number of pages | 13 |
ISSN | 0009-2509 |
DOIs | |
Publication status | Published - 2025 |
Keywords
- COSMO-RS
- Dispersion
- Parameterization
- Refrigerants