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

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

H2O Animation Frames (xy plane)

University of Illinois at Urbana-Champaign

University of Illinois at Urbana-Champaign

40 Lesson Plans

University of Illinois at Urbana-Champaign

Sample Lesson Plan