The COSMO-RS program
The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) method allows the prediction of properties of pure liquids and liquid mixtures, such as:
- Activity coefficients, solvation free energies, Henry's law constants.
- Solubilities.
- Partition coefficients.
- Solvent vapor pressure
- Boiling points.
- Vapor-liquid diagram binary mixture (VLE/LLE), excess energies.
- pKa values
The calculated excess Gibbs free energy GE (red curve), the excess enthalpy HE (blue curve), and the Gibbs free energy of mixing Gmix (green curve).
Source data for over 1800 compounds, primarily solvents and small molecules, are available to users to facilitate easy and rapid calculations. Parameters for any compounds not in this database may be created by performing Density Functional Theory calculations using the separate ADF program. Step-by-step tutorials ensure that anyone can learn to carry out COSMO-RS calculations and analyze the results. Calculations are set-up and the results visualized with the included Graphical User Interface for COSMO-RS.
To find more information about COSMO-RS please visit SCM web page.
