COSMOtherm

is a program for the quantitative calculation of solvation mixture thermodynamics based on quantum chemistry.

COSMOtherm

• COSMOtherm/COSMO-RS theory and background.
• Visualization of molecules and their screening charge density on the molecular COSMO surface
• System requirements of COSMOtherm

COSMOtherm: Features

COSMOtherm's provides the following thermodynamic properties of interest to the chemical engineer:

• COSMOtherm's is able to compute thermodynamic properties of pure compounds and arbitrary mixtures of compounds!
• Features and fields of application

COSMOtherm: Application Examples

The following examples demonstrate some of COSMOtherm's capacities in chemical and engineering thermodynamics:

• Vapour-Liquid binary phase diagrams
• Activity coefficients in mixtures
• Infinite dilution activity coefficients: COSMO-RS vs. UNIFAC and COSMO-SAC
• Excess properties
• Isomeric effects
• Temperature dependency
• Various applications(student internship)
• COSMOtherm in environmental science: correct pK_a prediction of PFOA (PDF)