| Project | ChemViz: Quantum Chemistry Visualization Tools |
| Contact | Lisa Bievenue NCSA |
| bievenue@ncsa.uiuc.edu | |
| URL | http://chemviz.ncsa.uiuc.edu/ |
| Project description | ChemViz is a set of scientific visualization tools and curriculum materials designed to make computational chemistry accessible to high school, and college, teachers and students. Waltz, one of the ChemViz tools, is a web-based interface to DiSCO, a computational chemistry tool that calculates electron densities and molecular orbitals. Students use Waltz as a web-based computational laboratory for designing experiments that can answer their questions concerning such abstract concepts as electrons, atoms, molecules, and chemical bonding. By using Waltz to generate images of the electron densities for various combinations of atoms, students are able to understand in concrete terms the differences between equal and unequal sharing of electrons, bonding and antibonding orbitals, strong and weak bonds, and the energy differences of atoms at appropriate and inappropriate bond distances and angles. A second tool of ChemViz is a web-based interface to the Cambridge Structural Database of crystallographic structures. Students can search for a named molecular structure such as aspirin, ethanol or caffeine, or they can search for a chemical formula. In either case a 3-dimensional interactive representation of the structure is shown to them via the Chime plugin or the RasMol application. With these tools, chemistry teachers who currently use handwaving to teach invisible submicroscopic concepts will instead use computational and visualization tools to represent three-dimensional processes. An evaluation report documented that ChemViz was successful in changing the teaching of quantum chemistry (Moran, et. al., 1995). Teachers learned to move away from a role as purveyor of knowledge to a more facilitative role. Students and teachers learned how to use a supercomputing application to ask questions, develop and test hypotheses, and document results with images and animations of atomic structures. Moran, J., Pearson, P.D., Bievenue, L.A., Chang, C.S., Nelson, S. D., and Pasero, S.L. (1995). Visualizations in Teaching Chemistry. Final Evaluation Report for the NSF Funded ChemViz Project. National Center for Supercomputing Applications, Champaign, IL. |