科研之友
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摘要
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 Mn(2+) 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.
- 出版日期2010-8
