- 4:30 PM

Using Computational Methods to Design Experiments

David A. Gallagher, CAChe Research, 13690 SW Otter Lane, Beaverton, OR 97008

The design of an experiment is typically limited by the experience and knowledge of the designer and the available equipment and chemicals. This presents a barrier to exploring breakthrough concepts or areas that are outside the experience of the designer or the practical limitations, and so limits creativity and learning.

The ability to run fast simulations of physical and chemical properties of materials on a standard laptop computer, can open up new avenues of exploration. The student can now quickly explore and test new ideas for feasibility before designing new experiments, and even run some experiments on the computer itself.

This talk will illustrate the use of some fast computational tools for property prediction (based on quantum chemistry, statistical thermodynamics, and QSAR, etc.) that can offer new insights and novel information for the student. Released from the constraints of their limited experience and the available chemicals and hardware, these new tools enable the students to more fully explore their own creativity, test out their own ideas, and gain valuable new insights.