ALPF Medical Research

Introduction to Chemical Kinetics and Numerical Integration

1.1 Aims and Objectives

1.2 Complexity

1.3 Definitions

1.3.1 Principle of mass action

1.3.2 Equilibrium constant

1.3.3 Molecularity

1.3.4 Order of a reaction

1.3.5 Units of rate constants

1.3.6 Extent of reaction

1.4 Time Courses of Reactions

1.4.1 Introduction

1.4.2 Half-life

1.4.3 Reaction lifetime

1.4.4 Coupled first-order reactions

1.4.5 Multiple-coupled reactions

1.4.6 Non-first-order systems

1.5 Numerical Integration of Differential Equations

1.5.1 General

1.5.2 Numerical integration - overview

1.5.3 Taylor series solution

1.5.4 Runge-Kutta methods - overview

1.5.5 Improved Euler method

1.5.6 Modified Euler method

1.5.7 General Runge-Kutta methods

1.5.8 Higher-order Runge-Kutta methods

1.6 Predictor Corrector Methods

1.6.1 The predictor

1.6.2 The corrector

1.6.3 Choosing the value of h

1.6.4 Numerical integration in Mathematica - NDSolve and stiffnes

1.7 Conclusions

1.8 Exercises

1.9 References

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