Tuesday, November 6, 2007 - 3:55 PM

Understanding The Fundamental Phenomena That Influence Physical Properties And Fluid Thermodynamics

David A. Gallagher, CAChe Research, 13690 SW Otter Lane, Beaverton, OR 97008 and Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany.

The easy-to-use software package, COSMOtherm, allows students to quickly explore and predict a wide range of physical properties and fluid thermodynamics such as vapor pressure, boiling points, activity coefficients, Henry's constant, gas-solubility, azeotropes, miscibility-gaps, solubility in mixtures, partition coefficients, vapor-liquid equilibria, liquid-liquid equilibria, solid-liquid equilibria, pKa, etc., etc.

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.