OptiSMOKE plus plus : A toolbox for optimization of chemical kinetic mechanisms

As detailed chemical mechanisms are becoming viable for large scale simulations, knowledge and control of the uncertainty correlated to the kinetic parameters are becoming crucial to ensure accurate numerical predictions. A flexible toolbox for the optimization of chemical kinetics has therefore been developed in this work. The toolbox is able to use different optimization methodologies, as well as it can handle a large amount of uncertain parameters simultaneously. It can also handle experimental targets from different sources: Batch reactors, Plug Flow Reactors, Perfectly Stirred Reactors, Rapid Compression Machines and Laminar Flame Speeds. This work presents the different features of this toolbox together with five different test cases which exemplifies these features.

Automated summary

An adaptable chemical kinetics optimization toolbox has been developed in this work, which can handle a large number of uncertain parameters and utilize various optimization methodologies. The toolbox is capable of handling experimental targets from different sources, showcasing its versatility in predicting chemical reactions.