A Model for

Computational Science
Introduction to
Computational Science
 Computational Science?
Computational science seeks to gain an
understanding of science through the use
of mathematical models on supercomputers.

Computational Science involves teamwork

Computational Science
Complements, but does not replace, theory
and experimentation in scientific research.

Experiment Theory

Computation
Computational Science
Is often used in place of experiments when
experiments are too large, too expensive, too
dangerous, or too time consuming.
Can be useful in “what if” studies; e.g. to
investigate the use of pathogens (viruses,
bacteria, fungi) to control an insect population.
Is a modern tool for scientific investigation.
Computational Science
Has emerged as a powerful, indispensable
tool for studying a variety of problems in
scientific research, product and process
development, and manufacturing.
• Seismology • Drug design
• Climate modeling • Manufacturing
• Economics • Medicine
• Environment • Biology
• Material research
Analyze - Predict
 Example: Industry 

First jetliner to be digitally designed, "pre-assembled" on

computer, eliminating need for costly, full-scale mockup.
Computational modeling improved the quality of work and
reduced changes, errors, and rework.
www.boeing.com/commercial/
777family/index.html
 Example: Roadmaps of the
Human Brain
Cortical regions activated
as a subject remembers
the letters x and r.
Real-time MRI techno-
logy may soon be incor-
porated into dedicated
hardware bundled with
MRI scanners allowing
the use of MRI in drug
evaluation, psychiatry, &
neurosurgical planning. www.itrd.gov/pubs/blue00/hecc.h
tml
 Example: Climate Modeling
3-D shaded relief
representation of a
portion of PA using
color to show max
daily temperatures.
Displaying multiple
data sets at once
helps users quickly
explore and analyze
www.itrd.gov/pubs/blue00/
their data. hecc.html
Computational Science Process
 Real World Problem
Identify Real-World Problem:
 Perform background research, focus
focus on a workable problem.
 Conduct investigations (Labs), if
if appropriate.
 Learn the use of a computational tool: C++,
Java, StarLogo, Excel, Stella, and Mathematica.
Understand current activity and predict future
behavior.
Working Model
Simplify  Working Model:
Identify and select factors to
describe important aspects of
Real World Problem; deter-
mine those factors that can be neglected.
 State simplifying assumptions.
 Determine governing principles, physical laws.
 Identify model variables and inter-relationships.
 Mathematical Model
Represent  Mathematical
Model: Express the Working
Model in mathematical terms;
write down mathematical equations
or an algorithm whose solution
describes the Working Model.

In general, the success of a mathematical model depends on

how easy it is to use and how accurately it predicts.
 Computational Model
Translate  Computational
Model: Change Mathema-
tical Model into a form suit-
able for computational solu-
tion.

Computational models include languages, such as C+

+ or Java, or software, such as StarLogo, Stella,
Excel, or Mathematica.
Results/Conclusions
Simulate  Results/Con-
clusions: Run “Computational
Model” to obtain Results; draw
Conclusions.
 Verify your computer program; use check
cases; explore ranges of validity.
 Graphs, charts, and other visualization tools are
useful in summarizing results and drawing
conclusions.
Real World Problem
Interpret Conclusions:
Compare with Real World
Problem behavior.

 If model results do not “agree” with physical

reality or experimental data, reexamine the
Working Model (relax assumptions) and repeat
modeling steps.
 Often, the modeling process proceeds through
several “cycles” until model is“acceptable”.
Computational Science Process
Computational Science
Investigations
A Computational science investigation
should include
 An application - a scientific problem of interest
and the components of that problem that we wish
to study and/or include.
 Algorithm - the numerical/mathematical repre-
sentation of that problem, including any numerical
methods or recipes used to solve the algorithm.
 Architecture – a computing platform and software
tool(s) used to compute a solution set for the
algorithm.
 Example: A Falling Rock

Determine the motion of a rock dropped from

a height H, above the ground with initial
velocity V.
Working Model

Governing principles: d = v*t and v = a*t.

Simplifying assumptions:
 Gravity is the only force acting on the body.
 Flat earth.

 No drag (air resistance).

 Model variables are H,V, g; t, s, and v.

Working Model (cont.)
Form a discrete-in-time model to determine the
position and velocity of the rock above the
ground at equally spaced times, t0, t1, t2, …, tn;
e.g. t0 = 0 sec, t1 = 1 sec; t2 = 2 sec, etc.

v0 v1 v2 … vn
s0 s1 s2 … sn
|______|______|____________|_____ 
t0 t1 t2 … tn
 An Illustration
0 t = time (in seconds)
1 2 3 4
100
Initial conditions
90
g  9.8 m / sec 2 , t  1.0 sec
80
s = Displacement (in meters)

H  100 m, V  10.0 m / sec

70

60

50
Problem variables:
40
t0  0
s0  H  100
30

20
v0  V  10.0
10

0
 An Illustration (cont.)
0 t = time (in seconds)
1 2 3 4
100

90
t0  0
80
s0  100
s = Displacement (in meters)

70 v0  10.0
60

50 t1  t0  t  0  1.0  1.0
40 s1  v0 * t  10.0
30
s1  s0  s1  90.0
20 v1   g * t  9.8
10 v1  v0  v1  19.8
0
 An Illustration (cont.)
0 t = time (in seconds)
1 2 3 4
100

90
t1  1
80 s1  90.0
s = Displacement (in meters)

70 v1  19.8
60

50

40
t2  t1  t  1.0  1.0  2.0
30
s2  s1  v1 * t  70.2
20
v2  v1  g * t  29.6
10

0
 An Illustration (cont.)
0 t = time (in seconds)
1 2 3 4
100

90
t2  2.0
80 s2  70.2
s = Displacement (in meters)

70 v2  29.6
60

50

40
t3  t2  t  2.0  1.0  3.0
30
s3  s2  v2 * t  40.6
20
v3  v2  g * t  39.4
10

0
 An Illustration (cont.)
0 t = time (in seconds)
1 2 3 4
100

90
t3  3
s3  40.6
80
v  39.4
s = Displacement (in meters)

3
70

60

50

40
t4  t3  t  2.0  1.0  4.0
30
s4  s3  v3 * t  1.2
20
v4  v3  g * t  49.2
10

0
Mathmatical Model

Given an initial time, t0, an initial height, H, and

an initial velocity, V, generate the time history of
heights, sn, and velocities, v, by the formulas
s0  H , v0  V
sn  vn 1t , sn  sn 1  sn
vn   g t , vn  vn 1  vn
n  1, 2,
 Computational Model
Pseudo Code
Input
t0, initial time; V, initial velocity; H, initial height
g, acceleration due to gravity; Δt, time step;
imax, maximum number of steps
Output
ti, t-value at time step i
si, height at time ti
vi, velocity at time ti
 Example: Falling Rock
Initialize
set ti = t0 = 0; vi = v0 = V; si = s0 = H
print ti, si, vi
Time stepping: i = 1, imax
set ti = ti + Δt
set si = si + vi*Δt
set vi = vi - g*Δt
print ti, si, vi
if (si <= 0), quit Excel Model
Interpretation
To create a more more realistic model of a
falling rock, some of the simplifying
assumptions could be dropped; e.g., incor-
porate drag - depends on shape of the rock,
is proportional to velocity.
Improve discrete model:
 Approximate velocities in the midpoint of time
intervals instead of the beginning.
 Reduce the size of Δt.
A Virtual Science Laboratory

The site below is a virtual library to visualize

science. It has projects in mechanics,
electricity and magnetism, life sciences,
waves, astrophysics, and optics. It can be
used to motivate the development of
mathematical models for computational
science projects.
explorelearning
Referenced URLs
AiS Challenge Archive site        
www.challenge.nm.org/Archive/
Explorescience site
www.explorelearning.com
Boeing example
www.boeing.com/commercial/777family/index.html
Road maps for the human brain and climate
modeling examples
www.itrd.gov/pubs/blue00/hecc.html
An interesting modeling site
Formulating models
www.cnr.colostate.edu/class_info/nr575/webfiles/
L05_Formulating_Continuous_Time_Models.pdf
Falling bodies
http://hypertextbook.com/physics/mechanics/
falling/
Master tools
http://www.shodor.org/master/