PROCESS FOR DETERMINING THE REACTION MECHANISM OF A REACTION AND ASSOCIATED DEVICE

摘要

The method according to the invention includes choosing a reaction presumed reaction mechanism; selecting, for said mechanism, at least one first function characteristic of a thermokinetic property that is invariant with the periodic variation frequency of a control parameter influencing said reaction, the first characteristic function being calculated at least from first-order oscillation amplitudes of the concentration of at least one of the species involved in said reaction. The method includes calculating a plurality of values of the first characteristic function from first-order oscillation amplitudes obtained experimentally and analyzing the calculated values of the first characteristic function to determine whether the first characteristic function is constant based on the calculated values, and if the first characteristic function is constant, assigning the presumed mechanism to said reaction.

主权项

1. A method for determining the reaction mechanism of a reaction, in which at least one first reagent is transformed into at least one first product, the process including the following steps:
(a1) carrying out a reaction to transform the first reagent into a first product under given experimental conditions, the reaction comprising the periodic variation at a given frequency of a control parameter influencing the reaction; (a2) scanning a plurality of given frequencies of periodic variations of the control parameter influencing the reaction; and (a3) for each studied frequency, measuring a property representative of the concentration of at least one of the species under the effect of the periodic variation, to determine at least the first-order oscillation amplitudes of the concentration, the method further comprising the following steps: (a4) choosing a reaction presumed reaction mechanism; (a5) selecting at least one first function characteristic of a thermokinetic property that is invariant with the oscillation frequency for said supposed reaction mechanism, the first characteristic function (F(ω)) being calculated at least from first-order oscillation amplitudes of the concentration of at least said species; (a6) calculating a plurality of values of the first characteristic function from first-order oscillation amplitudes obtained experimentally for the plurality of frequencies of the periodic excitation described in the step (a2); (a7) analyzing the calculated values of the first characteristic function to determine whether the first characteristic function is constant based on the calculated values; and (a8) when the first characteristic function is constant, assigning the presumed mechanism to said reaction.