The induced kinetic differential equations of a reaction network endowed with mass action type kinetics is a system of polynomial differential equations. The problem studied here is: Given a system of polynomial differential equations, is it possible to find a network which induces these equations; in other words: is it possible to find a kinetic realization of this system of differential equations? If yes, can we find a network with some chemically relevant properties (implying also important dynamic consequences), such as reversibility, weak reversibility, zero deficiency, detailed balancing, complex balancing, mass conservation, etc.? The constructive answers presented to a series of questions of the above type are useful when fitting differential equations to datasets, or when trying to find out the dynamic behavior of the solutions of differential equations. It turns out that some of these results can be applied when trying to solve seemingly unrelated mathematical problems, like the existence of positive solutions to algebraic equations.
23 February 2004 in Physical Chemistry Chemical Physics
A systematic method to obtain chemically acceptable decompositions of the overall autocatalytic reaction permanganate/oxalic acid into elementary steps is presented. The decomposition process was based on integer programming theory and chemical evidence, and it can be applied to elucidate other mechanisms as well. As a result, we obtained mathematical justification of the well-known autocatalytic nature and of the less-known crucial role of radical CO2−. By inspecting the obtained decompositions, one can find reaction steps inaccessible to chemical intuition, and these point out the direction of further experimental investigations.