Scientific Visualization in the Classroom

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Scientific Visualization in the Classroom
Bob Gotwals Morehead Planetarium and Science
Center UNC-Chapel Hill
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Team

• Morehead Planetarium and Science Center, UNC-CH
• Bob Gotwals, Computational Science Educator,
  co-PI
• Garrett Love, Computational Scientist
• Lindsay Husted, UNC-CH Undergraduate Intern
• East Carolina University
• Ken Flurchik, Computational Scientist
• NCSA
• Polly Baker, Visualization Scientist
• Scott Lathrop, Computational Science Educator

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Why this technology?
W
OW!
Scientific visualization is very engaging for
scientists and lay persons alike
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HAT?
Scientific visualization allows for both surface
and deep analysis of complex scientific phenomenon
Scientific visualization is an excellent tool for
communication of results
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HO CARES?
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Two Approaches
Visualization (science education)
and/or
(Visualization science) education
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Three Strategies

• Use existing visualizations
• Modify existing visualizations
• Create visualizations from scratch

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Guiding Principles Controlling the T

• Technologies
• Scientific Visualization
• Communications and Collaboration
• Techniques
• Data acquisition, filtering, rendering
• Collaboration techniques
• Tools
• Visualization software
• Communications tools

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Technologies
Science the study of how nature behaves
Science the study of nature

S c i V I z
Observational Science
Experimental Science
Theoretical Science
Computational Science
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Technologies

• Scientific Visualization
• SciVis is graphical representation of data for
  the purpose of insight
• SciVis is NOT presentation graphics or computer
  graphics
• General paradigm
• Data acquisition --gt data filtering --gt data
  rendering
• Working assumption process and product

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Techniques

• Data identification and acquisition
• Data analysis and filtering
• Data rendering
• Data choices
• Color
• Perspectives
• Data subsets
• Shapes

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Tools

• Excel
• Gnuplot
• AVS Express
• Other tools
• Discipline-specific
• Viewers
• Java applets

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Data Acquisition

• Sources
• Empirical data collection
• Laboratory experiments
• Remote sensing devices
• Computational models
• Endproduct of numerical experiments

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Who Cares?

• 21st Century Science The Grand Challenges
• Molecular and structural biology
• Cosmology
• Environmental Hydrology
• Warfare and Survivability
• Chemical Engineering and electronic structure
• Weather prediction
• Nanomaterials
• Solve any PART of one of these problems, and .

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You might win THIS.
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Todays Problem - Chemistry

• How closely must two atoms be to form a bond?
• Li - lithium
• H - hydrogen
• form a new molecule - LiH, or lithium hydride
• Procedure
• Understand the science
• Understand the model and the assumptions
• Create an input file
• Run the model
• Analyze and filter the data
• Visualize the data

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Input file

• CONTRL SCFTYPRHF END
• BASIS GBASISSTO NGAUSS6 END
• DATA
• LiH for plot. . .
• CNV 4
• LITHIUM 3.0 0.0 0.0 -1.00
• HYDROGEN 1.0 0.0 0.0 1.00
• END
• GUESS GUESSMINGUESS END
• ELDENS IEDEN1 WHEREGRID OUTPUTPUNCH MORB2
  END
• GRID ORIGIN(1)0,-2,-2 XVEC(1)0,-2,2
  YVEC(1)0,2,-2 SIZE0.1
• END

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Periodic Table
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Sample Dataset
DATA LiH for plot. . .
CNV
4 LITHIUM 3.0 .0000000000
.0000000000 -.2000000000 STO 6
HYDROGEN 1.0 .0000000000
.0000000000 .2000000000 STO 6
END --- CLOSED SHELL ORBITALS ---
GENERATED AT Thu Dec 5 092130 2002 LiH for
plot. . .
E(RHF)
-6.6972344061, E(NUC) 3.9688293693, 16
ITERS VEC 1 1 9.56132375E-01-4.75279963E-02
0.00000000E00 0.00000000E00 2.58674950E-04 1 2
8.74853164E-02 2 1-3.53798254E-01
7.71544497E-01 0.00000000E00 0.00000000E00
3.85936555E-01 2 2 2.53832004E-01 3
1-5.14542772E-02-6.36210408E-01 0.00000000E00
0.00000000E00 7.75625245E-01 3 2
2.75780896E-01 4 1 0.00000000E00
0.00000000E00 1.00000000E00 0.00000000E00
0.00000000E00 4 2 0.00000000E00 END
POPULATION ANALYSIS LITHIUM 3.56364
-.56364 3.34634 -.34634 HYDROGEN .43636
.56364 .65366 .34634 ELECTRON DENSITY,
IPOINT,X,Y,Z,EDENS 1 .00000 -3.77945
-3.77945 .298696E-04 2 .00000
-3.59048 -3.77945 .328271E-04 3
.00000 -3.40151 -3.77945 .356873E-04 4
.00000 -3.21253 -3.77945 .383576E-04 5
.00000 -3.02356 -3.77945 .407417E-04
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Stations

• Purpose
• To experience different uses of visualization in
  core disciplines
• Procedure
• 10 stations
• Team of 2-3 participants
• 8-10 minutes per station
• Short reading with short activity
• Address
• http//www.morehead.unc.edu/revitalise/stations