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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