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Title of Journal: J Math Chem

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Abbravation: Journal of Mathematical Chemistry

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Springer Netherlands

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DOI

10.1002/ange.200503191

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ISSN

1572-8897

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Decomposition of reaction networks the initial ph

Authors: UtzUwe Haus Raymond Hemmecke
Publish Date: 2010/03/25
Volume: 48, Issue: 2, Pages: 305-312
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Abstract

The determination of all chemical reaction networks composed of elementary reactions for a given net chemical reaction is one of the fundamental problems in chemistry since the decomposition elucidates the reaction mechanism It is essential in a wide range of applications from the derivation of rate laws in physical chemistry to the design of largescale reactors in process engineering where presence of unexpected side products can disturb operation As an example we consider the wellknown permanganate/oxalic acid reaction We characterize all intermediate substances that can in principle act autocatalytic list all possible additional intermediate substances that would suffice to start the reaction without assuming presence of any autocatalyst In particular we propose for the first time a minimal network in which the wellknown autocatalyst Mn2+ is produced To derive our results we present an automatic method to determine whether a net chemical reaction can be explained by some reaction network with a given list of intermediate substances how to generate all such networks and how to suggest more intermediate substances if no network with the initially given substances exists

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