Uncertainty Quantification of Chemical Kinetic Reaction Rate Coefficients

Abstract

In chemical kinetics, the reaction rate coefficients characterize the speed of a chemical reaction. The temperature dependence of the rate coefficients can be defined by Arrhenius parameters. The values of these parameters have been determined in experiments or theoretical studies, therefore their values are uncertain. In the kinetics databases the uncertainty parameter of the rate coefficient is usually considered to be temperature independent. Calculation of temperature dependent uncertainty limits of rate coefficients of elementary reactions in such a way that these limits are consistent with the temperature dependence of the rate coefficient is necessary for further model developments and investigations.