Modeling and simulating chemical reactions

Desmond J. Higham

Research output: Contribution to journalArticle

137 Citations (Scopus)

Abstract

Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic models. In studying this hierarchy of models, students can be exposed to a range of modern ideas in applied and computational mathematics. This article introduces some of the basic concepts in an accessible manner and points to some challenges that currently occupy researchers in this area. Short, downloadable MATLAB codes are listed and described.
LanguageEnglish
Pages347-368
Number of pages21
JournalSIAM Review
Volume50
Issue number2
DOIs
Publication statusPublished - 5 May 2008

Fingerprint

Rate Equations
Reaction Rate
Chemical Reaction
Probabilistic Model
MATLAB
Chemical reactions
Ordinary differential equation
Students
Modeling
Ordinary differential equations
Range of data
Reaction rates
Model
Hierarchy
Concepts
Statistical Models

Keywords

  • Euler-Maruyama
  • Gillespie
  • Michaelis-Menten
  • birth-and-death process
  • chemical Langevin
  • chemical master equation
  • kinetic Monte Carlo
  • law of mass action
  • reaction rate equation
  • stochastic simulation algorithm
  • stoichiometric vector
  • tau-leaping

Cite this

Higham, Desmond J. / Modeling and simulating chemical reactions. In: SIAM Review. 2008 ; Vol. 50, No. 2. pp. 347-368.
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Modeling and simulating chemical reactions. / Higham, Desmond J.

In: SIAM Review, Vol. 50, No. 2, 05.05.2008, p. 347-368.

Research output: Contribution to journalArticle

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