Virtual Experiments and Graphical Insights Into Thermodynamics

Monday, November 9, 2009: 4:27 PM
Cheekwood F (Gaylord Opryland Hotel)

David A. Gallagher, CAChe Research, Beaverton, OR

The latest software tools enable students to quickly and easily perform virtual experiments in thermodynamics on their own laptop computers. Software tools that incorporate quantum chemistry and statistical thermodynamics methods do not require empirical data and so, can release the students from the constraints of their own limited experience and available chemicals. They allow a wide range of physical properties of compounds and mixtures, including vapor pressure, boiling points, activity coefficients, azeotropes, partition coefficients, liquid-liquid equilibria, etc., to be predicted for even hypothetical compounds. However, more than just numbers, the associated graphical visualization offers an intuitive understanding of the fundamental phenomena that influence physical properties and fluid thermodynamics. For example, visualization of electrostatic potentials on the solvent-accessible surface, and sigma profiles, etc., illustrate the potential for hydrogen bonding, dipole-dipole, dipole-induced-dipole and Van der Waals interactions, providing clear insight into the molecular interactions that determine the physical properties. Finally, these new tools enable the student to explore their own creativity and experiment with off-the-wall ideas, with the safety and convenience of a laptop computer, in the lab, the classroom, and at home. This presentation will be illustrated with examples of experiments performed with the COSMOtherm software package, along with a brief overview of its underlying computational methodologies.
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