Introduction to Computational Science
Angela B. Shiflet and George W. Shiflet 
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Contents

Preface

Chapter 1 Overview

Module 1.1 Overview of Computational Science

Projects

References

Module 1.2 The Modeling Process

Introduction

Model Classifications

Steps of the Modeling Process

Exercises

References

 

Chapter 2 Fundamental Considerations

Module 2.1 Computational Toolbox—Tools of the Trade: Tutorial 1

Download

Introduction

Module 2.2 Errors

Introduction

Data Errors

Modeling Errors

Implementation Errors

Precision

Absolute and Relative Errors

Round-off Error

Overflow and Underflow

Arithmetic Errors

Error Propagation

Violation of Numeric Properties

Comparison of Floating Point Numbers

Truncation Error

Exercises

Projects

Answers to Quick Review Questions

References

Module 2.3 Rate of Change

Introduction

Velocity

Derivative

Slope of Tangent Line

Differential Equations

Second Derivative

Exercises

Project

Answers to Quick Review Questions

Reference

Module 2.4 Fundamental Concepts of Integral Calculus

Introduction

Total Distance Traveled and Area

Definite Integral

Total Change

Fundamental Theorem of Calculus

Differential Equations Revisited

Exercises

Project

Answers to Quick Review Questions

References

 

Chapter 3 System Dynamics Problems with Rate Proportional to Amount

Module 3.1 System Dynamics Tool: Tutorial 1

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Introduction

Module 3.2 Unconstrained Growth and Decay

Introduction

Differential Equation

Difference Equation

Simulation Program

Analytical Solution Introduction

Analytical Solution: Explanation with Indefinite Integrals

Analytical Solution: Explanation without Indefinite Integrals

Completion of Analytical Solution

Further Refinement

Unconstrained Decay

Exercises

Projects

Answers to Quick Review Questions

Reference

Module 3.3 Constrained Growth

Introduction

Carrying Capacity

Revised Model

Equilibrium and Stability

Exercises

Projects

Answers to Quick Review Questions

References

Module 3.4 System Dynamics Tool: Tutorial 2

Download

Introduction

Module 3.5 Drug Dosage

Downloads

Introduction

One-Compartment Model of Single Dose

One-Compartment Model of Repeated Doses

Mathematics of Repeated Doses

Sum of Finite Geometric Series

Two-Compartment Model

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 4 Force and Motion

Module 4.1 Modeling Falling and Skydiving

Downloads

Introduction

Acceleration, Velocity, and Position

Physics Background

Friction During Fall

Modeling a Skydive

Assessment of the Skydive Model

Exercises

Projects

Answers to Quick Review Questions

References

Module 4.2 Modeling Bungee Jumping

Downloads

Introduction

Physics Background

Vertical Springs

Modeling a Bungee Jump

Exercises

Projects

Answers to Quick Review Questions

References

Module 4.3 Tick Tock—The Pendulum Clock

Download

Introduction

Simple Pendulum

Linear Damping

Pendulum Clock

Exercises

Projects

Answers to Quick Review Questions

References

Module 4.4 Up, Up, and Away—Rocket Motion

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Introduction

Physics Background

System Dynamics Model

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 5 Simulation Techniques

Module 5.1 Computational Toolbox—Tools of the Trade: Tutorial 2

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Introduction

Module 5.2 Euler's Method

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Introduction

Reasoning behind Euler's Method

Algorithm for Euler's Method

Error

Exercises

Projects

Answers to Quick Review Questions

References

Module 5.3 Runge-Kutta 2 Method

Introduction

Euler's Estimate as a Predictor

Corrector

Runge Kutta 2 Algorithm

Error

Exercises

Projects

Answers to Quick Review Questions

References

Module 5.4 Runge-Kutta 4 Method

Introduction

First Estimate ∂1 Using Euler's Method

Second Estimate ∂2

Third Estimate ∂3

Fourth Estimate ∂4

Using the Four Estimates

Runge-Kutta 4 Algorithm

Error

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 6 System Dynamics Models with Interactions

Module 6.1 Competition

Download

Community Relations

Competition Introduction

Modeling Competition

Exercises

Projects

Answers to Quick Review Questions

References

Module 6.2 Spread of SARS

Downloads

Introduction

SIR Model

SARS Model

Reproductive Number

Exercises

Projects

Answers to Quick Review Questions

References

Module 6.3 Enzyme Kinetics

Download

Introduction

Michaelis-Menten Equation

Differential Equations

Model

Exercises

Projects

Answers to Quick Review Questions

References

Module 6.4 Predator-Prey Models

Download

Introduction

Lotka-Volterra Model

Particular Situations

Exercises

Projects

Answers to Quick Review Questions

References

Module 6.5 Modeling Malaria

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Introduction

Background Information

Analysis of Problem

Formulating a Model: Gather Data

Formulating a Model: Make Simplifying Assumptions

Formulating a Model: Determine Variables and Units

Formulating a Model: Establish Relationships

Formulating a Model: Determine Equations and Functions

Solving the Model

Verifying and Interpreting the Model’s Solution

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 7 Additional Dynamic Systems Projects

Module 7.0 Chapter 7 Overview

Module 7.1 Radioactive Chains—Never the Same Again

Introduction

Modeling the Radioactive Chain

Projects

Answers to Quick Review Questions

Reference

Module 7.2 Turnover and Turmoil—Blood Cell Populations

Introduction

Formation and Destruction of Blood Cells

Basic Model

Model Parameters

Projects

Answers to Quick Review Questions

References

Module 7.3 Deep Trouble—Ideal Gas Laws and Scuba Diving

Pressure

Ideal Gas

Dalton's Law

Boyle's Law

Charles' Law

Henry's Law

Rate of Absorption

Decompression Sickness

Projects

Answers to Quick Review Questions

References

Module 7.4 What Goes Around Comes AroundThe Carbon Cycle

Introduction

Flow between Subsystems

Fossil Fuels

Projects

References

Module 7.5 A Heated Debate—Global Warming

Greenhouse Effect

Global Warming

Greenhouse Gases

Consequences

Projects

References

Module 7.6 Cardiovascular System—A Pressure Filled Model

Circulation

Blood Pressure

Heart Rate

Stroke Volume

Venous Return

Systemic Vascular Resistance

Blood Flow

Projects

References

Module 7.7 Electrical Circuits—A Complete Story

Defibrillators

Current and Potential

Resistance

Capacitance

Inductance

Circuit for Defibrillator

Kirchhoff's Voltage Law

Kirchhoff's Current Law

Projects

Answers to Quick Review Questions

References

Module 7.8 Fueling Our Cells—Carbohydrate Metabolism

Glycolysis

Recycling NAD+’s

Aerobic Respiration

Projects

References

Module 7.9 Mercury Pollution—Getting on Our Nerves

Introduction

Projects

References

Module 7.10 Managing to Eat—What’s the Catch?

Introduction

Economics Background

Gordon-Schaefer Fishery Production Function

Projects

Answers to Quick Review Questions

References

 

Chapter 8 Data-Driven Models

Module 8.1 Computational Toolbox—Tools of the Trade: Tutorial 3

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Introduction

Module 8.2 Function Tutorial

Download

Introduction

Linear Function

Quadratic Function

Polynomial Functions

Square Root Function

Exponential Function

Logarithmic Functions

Logistic Function

Trigonometric Functions

Module 8.3 Empirical Models

Downloads

Introduction

Linear Empirical Model

Predictions

Linear Regression

Nonlinear One-Term Model

Solving for y in a One-Term Model

Multiterm Models

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 9 Monte Carlo Simulations

Module 9.1 Computational Toolbox—Tools of the Trade: Tutorial 4

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Introduction

Module 9.2 Simulations

Introduction

Element of Chance

Disadvantages

Genesis of Monte Carlo Simulations

Multiplicative Linear Congruential Method

Different Ranges of Random Numbers

Exercises

Projects

Answers to Quick Review Questions

References

Module 9.3 Area Through Monte Carlo Simulation

Download

Introduction

Throwing Darts for Area

Measure of Quality

Algorithm

Implementation

Exercises

Projects

Answers to Quick Review Questions

Reference

Module 9.4 Random Numbers from Various Distributions

Downloads

Introduction

Statistical Distributions

Discrete Distributions

Normal Distributions

Exponential Distributions

Rejection Method

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 10 Random Walk Simulations

Module 10.1 Computational Toolbox—Tools of the Trade: Tutorial 5

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Introduction

Module 10.2 Random Walk

Downloads

Introduction

Algorithm for Random Walk

Animate Path

Average Distance Covered

Relationship between Number of Steps and Distance Covered

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 11 Diffusion

Module 11.1 Computational Toolbox—Tools of the Trade: Tutorial 6

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Introduction

Module 11.2 Spreading of Fire

Downloads

Introduction

Initializing the System

Updating Rules

Periodic Boundary Conditions

Applying a Function to Each Grid Point

Simulation Program

Display Simulation

Exercises

Projects

Answers to Quick Review Questions

References

Module 11.3 Movement of Ants

Downloads

Introduction

Analysis of Problem

Formulating a Model: Gather Data

Formulating a Model: Make Simplifying Assumptions

Formulating a Model: Determine Variables

Formulating a Model: Establish Relationships and Submodels

Formulating a Model: Determine Functions—Sensing

Formulating a Model: Determine Functions—Walking without Concern for Collision

Formulating a Model: Determine Functions—Walking with Concern for Collision

Solving the Model—A Simulation

Verifying and Interpreting the Model's Solution—Visualizing the Simulation

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 12 High-Performance Computing

Module 12.1 Concurrent Processing

Introduction

Analogy

Types of Processing

Multiprocessor

Classification of Computer Architectures

Metrics

Exercises

Project

Answers to Quick Review Questions

References

Module 12.2 Parallel Algorithms

Introduction

Embarrassingly Parallel Algorithm: Adding Two Vectors

Data Partitioning: Adding Numbers

Divide and Conquer: Adding Numbers

Parallel Random Number Generator

Sequential Algorithm for N-Body Problem

Barnes-Hut Algorithm for N-Body Problem

Exercises

Projects

Answers to Quick Review Questions

References

 

Chapter 13 Additional Cellular Automata Projects

Module 13.0 Chapter 13 Overview

Module 13.1 Polymers—Strings of Pearls

Introduction

Simulations

Projects

References

Module 13.2 Solidification—Let’s Make It Crystal Clear!

Introduction

Projects

References

Module13.3 Foraging—Finding a Way to Eat

Introduction

Simulations

Projects

References

Module 13.4 Pit Vipers—Hot Bodies, Dead Meat

Introduction

Simulations of Heat Diffusion

Projects

References

Module 13.5 Mushroom Fairy Rings—Just Going in Circles

Introduction

What Are Fungi?

What Do Fungi Look Like?

How Do Fungi “Feed Themselves”?

How Do Fungi Reproduce?

How Do Fungi Grow?

The Problem

How Do Fairy Rings Get Started?

Initializing the System

Updating Rules

Display the Simulation

Projects

References

Module 13.6 Spread of Disease—"Gesundheit!"

Introduction

Exercise

Projects

Module 13.7 HIV—The Enemy Within

The Developing Epidemic

Attack on the Immune System

Plan of Attack

Simulation of the Attack

Projects

References

Module 13.8 Predator-Prey—"Catch Me If You Can"

Introduction

Projects

References

Module 13.9 Clouds—Bringing It All Together

Introduction

Projects

References

Module 13.10 Fish Schooling—Hanging Together, Not Separately

Introduction

Simulations

Projects

References

Appendices

Glossary

Answers to Selected Exercises