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SIAM Review
Article
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zbMATH Open
Article . 2008
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SIAM Review
Article . 2008 . Peer-reviewed
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Modeling and Simulating Chemical Reactions

Modeling and simulating chemical reactions
Authors: Higham, Desmond J.;

Modeling and Simulating Chemical Reactions

Abstract

The author presents basic concepts in modelling, using the example of coupled chemical reactions. Four points are examplified: the necessity of modeling assumptions, the need of a multiscale analysis in order to cope with very different characteristic times of the system, a good understanding of deterministic versus probabilistic source of the models involved and finally a practical understanding of computational algorithms by using simplified codes. After introducing the key concepts in multireaction chemical modelling, the master equation method is explained and stochastic simulation algorithm is shown to be computationally efficient. Finally numerical results of simulations applied to a simplified model of reaction rate equations are presented, including a MATLAB code.

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Keywords

tau-leaping, law of mass action, chemical Langevin, stochastic simulation algorithm, Gillespie, reaction rate equation, Euler-Maruyama, birth-and-death process, 510, 620, chemical master equation, Langevin, stoichiometric vector, QA, Chemically reacting flows, Mathematics, kinetic Monte Carlo, Michaelis-Menten

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    popularity
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
246
Top 1%
Top 1%
Top 10%
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bronze
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