However, more than just numbers, COSMOtherm provides an intuitive understanding of the fundamental phenomena that influence physical properties and fluid thermodynamics through graphical visualization of, for example, electronic properties superimposed upon the chemical structure. Visualization of electrostatic potentials on the molecule surface and sigma profiles, etc., illustrate the potential for hydrogen bonding, dipole-dipole, dipole-induced-dipole and Van der Waals interactions.
As the underlying methodology is based on first principles quantum mechanics (DFT), COSMOtherm does not suffer from the limitations of the empirical based methods, and so it can deal with an almost limitless range of compounds. To speed the student's learning, the educational COSMOtherm package comes with a large library of pre-calculated solvents and chemicals, enabling most property calculations to be performed in just seconds on a laptop or desktop Windows PC.
The author will explain the underlying methodology in COSMOtherm and illustrate some typical student exercises.