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Studies on the synthesis of chemical reaction paths—I:Reaction characteristics in the (Δ G, T) space and a primitive synthesis procedure

Authors
Journal
Chemical Engineering Science
0009-2509
Publisher
Elsevier
Publication Date
Volume
37
Issue
9
Identifiers
DOI: 10.1016/0009-2509(82)85006-9
Disciplines
  • Chemistry
  • Mathematics

Abstract

Abstract The creation of new reaction paths to accomplish a certain chemical goal has received increasing attention in the recent past. The present series attempts to establish an analytic framework that systematizes the search for the production of a certain chemical product, knowing that there is a wide number of chemicals which could be either raw materials or by-products of the eventual chemical reaction. In this paper some invariant algebraic properties of the chemical reactions in the space of Δ G (free energy change), T (temperature) are developed. Furthermore, based on these properties, a search strategy is proposed for the creation and screening of alternative reaction paths, leading to a desired chemical product. The above analysis has been concerned with single-step and multiple-step reactions including open and closed sequences of reactions (clusters of reactions).

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