Optimisation method for automatic selection of rate constants of global reaction mechanisms

Abstract

Optimisation approach to automate selection of global reaction mechanisms rate constants is proposed and studied. The objective of optimisation is to find reaction rate constants minimising deviation of some flame characteristics (e.g. laminar burning velocity, ignition delay time, etc.) calculated by global mechanism from their reference values known from experiments or computed by detailed mechanisms. Examples of one, two and four step mechanisms optimisation with respect to laminar burning velocity and concentration distributions in counterflow diffusion flame are given. Computer codes implementing optimisation algorithm for these examples are also afforded and can be modified and used for reaction constants selection in various applications. Uniqueness of singlecriteria and multicriteria optimisation solutions is studied numerically by computations with different initial guesses and by direct evaluation of the objective functions. Particularly, it is found that for considered global mechanisms the minimum value of objective function is reached in some subdomain of the parametric space. This means that any values of rate parameters from this subdomain results in almost the same deviations of chosen flame characteristic from its reference value.