University of Illinois at Urbana-Champaign ChemViz Richard Braatz, PI Lisa Bievenue, Project Coordinator Juan Moran, Evaluator NCSA, University of Illinois

University of Illinois at Urbana-Champaign 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

University of Illinois at Urbana-Champaign 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)

University of Illinois at Urbana-Champaign 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

University of Illinois at Urbana-Champaign Multiple Representations with ChemViz Tools Cyclohexane (Chair) –Nanocad molecule editorNanocad molecule editor –Waltz Interface (with Chime plugin)Waltz Interface –Waltz VisualizationWaltz Visualization –Reciprocal Net's Common Molecules DatabaseReciprocal Net's Common Molecules Database –Using the JAMM software, molecules can be viewed in 3D with stereo glasses or inexpensive red/green cardboard glasses stereored/green –VRMLVRML H 2 –Animation of H2 bonding (Waltz Visualization)Animation of H2 bonding –H2 Energy GraphH2 Energy Graph Water Ionization –Animation of Water Ionization (Waltz Visualization)Animation of Water Ionization –Water Ionization Images (Waltz Visualization)Water Ionization Images –H 2 O (VRML)VRML

University of Illinois at Urbana-Champaign Curriculum ChemViz Curriculum Units –Sample ChemViz Site Lesson Plan: Cyclohexane Cyclohexane

University of Illinois at Urbana-Champaign 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

University of Illinois at Urbana-Champaign Acknowledgements NSF IMD Program NSF REU Program EOT-PACI (NSF CISE Program) State of Illinois

University of Illinois at Urbana-Champaign

H 2 O Animation Frames (xy plane)

University of Illinois at Urbana-Champaign

40 Lesson Plans

University of Illinois at Urbana-Champaign Sample Lesson Plan