The Benefits of Using Computational Modeling In the Classroom to Complement Experiment

Wednesday, October 19, 2011: 5:03 PM
Marquette VI (Hilton Minneapolis)
David Gallagher, CAChe Research, Beaverton, OR

The latest computational modeling tools enable students to quickly and easily perform virtual experiments in reaction chemistry or thermodynamics, etc. on their own laptop computers.   As well as kinetics and thermodynamics, the latest tools can predict a wide range of physical properties of compounds and mixtures, including vapor pressure, boiling points, activity coefficients, azeotropes, partition coefficients, liquid-liquid equilibria, etc.

However, more than just numbers, visualization of the computational models offers an intuitive understanding of the fundamental phenomena that influence the chemistry or physical properties.  For example, visualization of electrostatic potentials by color 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.

Software tools that incorporate quantum chemistry and statistical thermodynamics methods do not require empirical data, enabling the student to experiment with entirely novel chemicals.  This releases the student from the constraints of their own limited experience and the chemicals available in the lab.  

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 anywhere: in the lab, the classroom, or at home. 

This talk will be illustrated with examples of experiments performed with COSMOtherm and other software tools that are available free for educational use, along with a brief overview of the underlying computational methodologies.

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See more of this Session: Software, Technology and Computation In Chemical Engineering Education
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