Post on 30-Dec-2015
University of Illinois at Urbana-Champaign
ChemVizChemViz
http://chemviz.ncsa.uiuc.eduhttp://chemviz.ncsa.uiuc.edu
Richard Braatz, PI
Lisa Bievenue, Project Coordinator
Juan Moran, Evaluator
NCSA, University of Illinois
University of Illinois at Urbana-Champaign
The ChemViz Project GoalsThe 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 ChemVizConcepts 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 ComponentsChemViz 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 ToolsMultiple 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)
University of Illinois at Urbana-Champaign
CurriculumCurriculum
• ChemViz Curriculum Units – Sample ChemViz Site Lesson Plan: Cyclohexane
University of Illinois at Urbana-Champaign
ChemViz TeamChemViz 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
AcknowledgementsAcknowledgements
• NSF IMD Program• NSF REU Program• EOT-PACI (NSF CISE Program)• State of Illinois
http://chemviz.ncsa.uiuc.edu