REVITALISE

Scientific Visualization in the Classroom

Bob GotwalsMorehead Planetarium and Science Center

UNC-Chapel Hill

REVITALISE

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?

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HAT?

HO CARES?

Scientific visualization is very engaging for scientists and lay persons alike

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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Two Approaches

Visualization (science education)

(Visualization science) education

and/or

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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

Observational Science

Experimental Science

Theoretical Science

Computational Science

Science: the study of natureScience: the study of how nature behaves

}SciVIz

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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 --> data filtering --> 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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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

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Input file

$CONTRL SCFTYP=RHF $END $BASIS GBASIS=STO NGAUSS=6 $END $DATALiH for plot. . . CNV 4

LITHIUM 3.0 0.0 0.0 -1.00HYDROGEN 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

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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 09:21:30 2002LiH 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 ANALYSISLITHIUM 3.56364 -.56364 3.34634 -.34634HYDROGEN .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