ChemViz chemviz.ncsa.uiuc

1. ChemVizhttp://chemviz.ncsa.uiuc.edu Richard Braatz, PI Lisa Bievenue, Project Coordinator Juan Moran, Evaluator NCSA, University of Illinois

2. The ChemViz Project Goals • Provide tools, accessible to high school and undergraduate students & teachers, to enable quantum chemistry experimentation and learning • Arm students with foundational concepts of chemistry (similar to calculus movement) • Study how 3D visualization affects learning of complex, perhaps difficult, concepts • Prepare students for computational research as a way of doing science • Prepare students for future careers in Information Technology

3. Concepts Accessed by ChemViz • Atomic and Molecular Structure • electron density • electron cloud model of an atom • atomic and molecular orbitals • ionic radii • Molecular bonding • bond length • bond order • multiple bonding (covalent bonds) • ring strain (organic isomers) • shapes of molecules • Molecular vibrations and spectra (planned)

4. ChemViz Components • Waltz • electron density calculations of molecular structures (computational experiments) using Condor distributed computing pool (cluster) • VRML view of electron orbitals • Molecular Structure Databases • CSD (Cambridge Structural Database) • Indiana Molecular Structures Center (Common Molecules Database) • viewing representations of pre-calculated molecules • ability to input atomic coordinates to Waltz • Nanocad Molecular Editor • enabling editing of atomic coordinates in 3D space

5. Multiple Representations with ChemViz Tools • Cyclohexane (Chair) • Nanocad molecule editor • Waltz Interface (with Chime plugin) • Waltz Visualization • Reciprocal Net's Common Molecules Database • Using the JAMM software, molecules can be viewed in 3D with stereo glasses or inexpensive red/green cardboard glasses • VRML • H2 • Animation of H2 bonding (Waltz Visualization) • H2 Energy Graph • Water Ionization • Animation of Water Ionization (Waltz Visualization) • Water Ionization Images (Waltz Visualization) • H2O (VRML)

6. Curriculum • ChemViz Curriculum Units • Sample ChemViz Site Lesson Plan: Cyclohexane

7. ChemViz Team • NCSA Software Development Team • Sudhakar Pamidighantam, Rob Lewis • NCSA Curriculum Development Team • Barry Rowe, David Bergandine, Terry Koker, Bob Miller • Indiana University Molecular Structures Center • John C. Huffman, John Bollinger • SRI International • Patty Kreikemeier, Patti Schank • Shodor Education Foundation • Bob Gotwals

8. Acknowledgements • NSF IMD Program • NSF REU Program • EOT-PACI (NSF CISE Program) • State of Illinois http://chemviz.ncsa.uiuc.edu

22. H2O Animation Frames (xy plane)

24. 40 Lesson Plans

25. Sample Lesson Plan