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Scientific Visualization in the Classroom

Scientific Visualization in the Classroom. Bob Gotwals Morehead Planetarium and Science Center UNC-Chapel Hill. Team. Morehead Planetarium and Science Center, UNC-CH Bob Gotwals, Computational Science Educator, co-PI Garrett Love, Computational Scientist

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Scientific Visualization in the Classroom

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

  2. 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

  3. Why this technology? W OW! Scientific visualization is very engaging for scientists and lay persons alike W HAT? Scientific visualization allows for both surface and deep analysis of complex scientific phenomenon Scientific visualization is an excellent tool for communication of results W HO CARES?

  4. Two Approaches Visualization (science education) and/or (Visualization science) education

  5. Three Strategies • Use existing visualizations • Modify existing visualizations • Create visualizations from scratch

  6. Guiding Principles: Controlling the “T” • Technologies • Scientific Visualization • Communications and Collaboration • Techniques • Data acquisition, filtering, rendering • Collaboration techniques • Tools • Visualization software • Communications tools

  7. 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

  8. 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 --> data filtering --> data rendering • Working assumption: process and product

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

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

  11. Data Acquisition • Sources • Empirical data collection • Laboratory experiments • Remote sensing devices • Computational models • Endproduct of numerical experiments

  12. 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 ….

  13. You might win THIS…….

  14. Today’s 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

  15. Input file $CONTRL SCFTYP=RHF $END $BASIS GBASIS=STO NGAUSS=6 $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 GUESS=MINGUESS $END $ELDENS IEDEN=1 WHERE=GRID OUTPUT=PUNCH MORB=2 $END $GRID ORIGIN(1)=0,-2,-2 XVEC(1)=0,-2,2 YVEC(1)=0,2,-2 SIZE=0.1 $END

  16. Periodic Table

  17. 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 09:21:30 2002 LiH for plot. . . E(RHF)= -6.6972344061, E(NUC)= 3.9688293693, 16 ITERS $VEC 1 1 9.56132375E-01-4.75279963E-02 0.00000000E+00 0.00000000E+00 2.58674950E-04 1 2 8.74853164E-02 2 1-3.53798254E-01 7.71544497E-01 0.00000000E+00 0.00000000E+00 3.85936555E-01 2 2 2.53832004E-01 3 1-5.14542772E-02-6.36210408E-01 0.00000000E+00 0.00000000E+00 7.75625245E-01 3 2 2.75780896E-01 4 1 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 4 2 0.00000000E+00 $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

  18. 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

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