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Modeling and simulating chemical reactions

Higham, D.J. (2008) Modeling and simulating chemical reactions. SIAM Review, 50 (2). pp. 347-368. ISSN 0036-1445

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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.

Item type: Article
ID code: 13549
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, Mathematics, Computational Mathematics, Theoretical Computer Science, Applied Mathematics
Subjects: Science > Mathematics
Department: Faculty of Science > Mathematics and Statistics
Depositing user: Mrs Irene Spencer
Date Deposited: 05 Jan 2010 12:20
Last modified: 13 Dec 2015 14:06

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