OptiSMOKE++: a toolbox for optimization of kinetic mechanisms

OpenSMOKE++ was used in OptiSMOKE++, a flexible toolbox for the optimization of chemical kinetics. The toolbox is the resultof a collaboration between the CRECK Modeling Lab at Politecnico di Milano and the Université Libre de Bruxelles. OptiSMOKE++ is described in a paper recently published on Computer Physics Communication with title: "OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms".


Fürst, M., Bertolino, A., Cuoci, A., Faravelli, T., Frassoldati, A., Parente, A., OptiSMOKE++: A toolbox for optimization of chemical kinetic mechanisms, (2021) Computer Physics Communications, 264, art. no. 107940
DOI: 10.1016/j.cpc.2021.107940



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.


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