Fluid thermodynamics from quantum mechanics
The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC).
Instantaneous thermodynamic property prediction
- solubilities, partition coefficients (log P, log kOW)
- pKa values (empirical fit improves predictions: tutorial)
- activity coefficients, solvation free energies, Henry’s law constants
- vapor pressures, boiling points, vapor-liquid diagrams binary and ternary mixtures (VLE/LLE)
- excess energies, azeotropes, miscibility gaps
- composition lines, flash points
A database of over 2500 compounds containing solvents & small molecules (list) and ionic liquids (list, tutorial ionic liquids) facilitates instantaneous predictions of log P, solubilities, and other properties. It is easy to add other molecules to the database with a prescribed ADF calculation and quick estimation from SMILES strings. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. Scripting tools enable rapid solvent screening, e.g. to find the solvent combination which best partitions a drug and its main contaminant, or to determine the best excipients.
Try for yourself!
Overview: our developer Nick Austin talks you through some key features in COSMO-RS:
- quick sigma profiles for COSMO-RS & COSMO-SAC
- UNIFAC & QSPR prediction of many properties
- optimizing solvent mixtures for solubility or extraction
Thermodynamic Properties for Polymer solutions
Nick Austin demonstrates new features in COSMO-RS(-SAC) for dealing with polymers.