A full probabilistic analysis of a randomized kinetic model for reaction-deactivation of hydrogen peroxide decomposition with applications to real data

Abstract

[EN] The classical kinetic equation has been broadly used to describe reaction and deactivation processes in chemistry. The mathematical formulation of this deterministic nonlinear differential equation depends on reaction and deactivation rate constants. In practice, these rates must be calculated via laboratory experiments, hence involving measurement errors. Therefore, it is more realistic to treat these rates as random variables rather than deterministic constants. This leads to the randomization of the kinetic equation, and hence its solution becomes a stochastic process. In this paper we address the probabilistic analysis of a randomized kinetic model to describe reaction and deactivation by catalase of hydrogen peroxide decomposition at a given initial concentration. In the first part of the paper, we determine closed-form expressions for the probability density functions of important quantities of the aforementioned chemical process (the fractional conversion of hydrogen peroxide, the time until a fixed quantity of this fractional conversion is reached and the activity of the catalase). These expressions are obtained by taking extensive advantage of the so called Random Variable Transformation technique. In the second part, we apply the theoretical results obtained in the first part together with the principle of maximum entropy to model the hydrogen peroxide decomposition and aspergillus niger catalase deactivation using real data excerpted from the recent literature. Our results show full agreement with previous reported analysis but having as additional benefit that they provide a more complete description of both model inputs and outputs since we take into account the intrinsic uncertainties involved in modelling process