COSMO-RS: Fluid Thermodynamics¶
This part will provide a hands-on tutorial demonstrating the COSMO-RS GUI. Its purpose is to give a quick tour of the main features of the COSMO-RS GUI.
The first tutorial describes how to create COSMO result files that are needed as input for the COSMO-RS calculation. The second tutorial describes some analysis tools (sigma profile, sigma potential), and shows how to set COSMO-RS parameters. The third tutorial describes how to calculate properties, such as solvent vapor pressures, solvent boiling points, partition coefficients (log P), activity coefficients, solvation free energies, Henry’s law coefficients, solubilities, vapor liquid diagrams binary mixture (VLE/LLE), and excess energies. The fourth tutorial describes how to use the COSMO-RS compound database ADFCRS-2018 of COSMO result files. The fifth tutorial describes how to calculate \(pK_a\) values. The sixth tutorial describes how to use the ionic liquids in the database ADFCRS-2018, and it describes what the consequences are of treating a cation and an anion as separate molecules, as opposed to treating a cation and anion pair as one molecule.
Python Scripting with COSMO-RS: