Mathematical properties common in all mechanism models of chemical reactions

DOI10.1016/0895-7177(88)90005-2MaRDI QIDQ1107475zbMATH OpenOpenAlexFDO

Authors K. A. Masavetas

Publication date 1988

Published in Mathematical and Computer Modelling (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0895-7177(88)90005-2

zbMATH Keywords

abstractness levelaxiomatic modelcommon attributesformal deductive theorymechanism of a chemical reactionontological statusskeleton concepttopological representationunifying general definition of reaction mechanism

Mathematics Subject Classification ID

Models of other mathematical theories (03C65) Chemical kinetics in thermodynamics and heat transfer (80A30) Chemistry (92Exx)

Review text

The different concepts of ``mechanism of a chemical reaction used in literature are studied from a purely formal point of view. A unifying general definition of reaction mechanism based on the terms ontological status r and abstractness level a of the reaction is introduced which gives rise to a structure constituting a model of a set of axioms. The common characteristics of all these sets of axioms independent from r and a (attributes which can be assigned to every model of mechanism) form a structure for which a formal deductive theory is specified and a topological representation is given.

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• Categories and functors which characterize chemical reactions, their kinetics and mechanism
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• Reachability, connectivity, and proximity in chemical spaces
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