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Decomposition of reaction networks: the initial phase of the permanganate/oxalic acid reaction

Authors
  • Haus, Utz-Uwe1
  • Hemmecke, Raymond2
  • 1 Otto-von-Guericke Universität Magdeburg, Institut für Mathematische Optimierung, Universitätsplatz 2, Magdeburg, 39106, Germany , Magdeburg (Germany)
  • 2 Technische Universität München, Zentrum Mathematik, Garching bei München, 85747, Germany , Garching bei München (Germany)
Type
Published Article
Journal
Journal of Mathematical Chemistry
Publisher
Springer Netherlands
Publication Date
Mar 25, 2010
Volume
48
Issue
2
Pages
305–312
Identifiers
DOI: 10.1007/s10910-010-9670-x
Source
Springer Nature
Keywords
License
Yellow

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 large-scale reactors in process engineering where presence of unexpected side products can disturb operation. As an example we consider the well-known permanganate/oxalic acid reaction. We characterize all intermediate substances that can in principle act (auto-)catalytic, 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 well-known 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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