Decomposition of reaction networks: the initial phase of the permanganate/oxalic acid reaction |
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Authors: | Utz-Uwe Haus Raymond Hemmecke |
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Institution: | 1.Institut für Mathematische Optimierung,Otto-von-Guericke Universit?t Magdeburg,Magdeburg,Germany;2.Zentrum Mathematik,Technische Universit?t München,Garching bei München,Germany |
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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 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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