The Paradigm Shift From 'in Vitro' to 'in Silico' Experimentation, Offers Important New Benefits for Education

Wednesday, November 10, 2010: 5:21 PM
254 A Room (Salt Palace Convention Center)
David A. Gallagher, CAChe Research, Beaverton, OR

The latest generation of software modeling tools enables students to quickly and easily perform virtual experiments in thermodynamics and chemistry on their own laptop computers (in-silico). 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 are able to predict a wide range of properties of compounds and mixtures, including vapor pressure, boiling points, activity coefficients, azeotropes, partition coefficients, liquid-liquid equilibria, chemical reactivity, etc., for even hypothetical compounds.

However, more than just numbers, graphical visualization of the computational models offers an intuitive understanding of the fundamental phenomena that influence physical properties, fluid thermodynamics, or chemical reactivity. For example, visualization of electrostatic potentials on the solvent-accessible surface and comparison of sigma profiles, illustrate the potential for hydrogen bonding, dipole-dipole, and Van der Waals interactions, providing clear insight into the molecular interactions that determine the physical properties.

Additionally, these new tools enable the student to explore their own creativity and experiment with off-the-wall ideas, in complete safety on a laptop computer, in the classroom, at home, or virtually anywhere.

This talk will be illustrated with examples of experiments performed with commercial software that is available free to academics and students for education (e.g. COSMOtherm), along with a brief overview of its underlying computational methodologies.

Extended Abstract: File Not Uploaded
See more of this Session: Effective Use of Simulation and Numerical Methods in Various Courses
See more of this Group/Topical: Education