The Journal of Physical Chemistry A · 2013 · 36 citations · 50 references
EngineeringChemical EngineeringChemistryChemical KineticsCombustionComputational ChemistryChemical Kinetics ModelingChemical Reaction KineticsCombustion AnalysisCombustion ProcessesKinetic ModelingReaction Mechanism AnalysisChemical Reaction MechanismsCombustion ChemistryGlobal SensitivityGlobal Sensitivity AnalysisIgnition ModelingReaction Pathway AnalysisReaction Pathway ModelingSpecies Sensitivity Analysis
A model for the combustion of butanol is studied using a recently developed theoretical method for the systematic improvement of the kinetic mechanism. The butanol mechanism includes 1446 reactions, and we demonstrate that it is straightforward and computationally feasible to implement a full global sensitivity analysis incorporating all the reactions. In addition, we extend our previous analysis of ignition-delay targets to include species targets. The combination of species and ignition targets leads to multitarget global sensitivity analysis, which allows for a more complete mechanism validation procedure than we previously implemented. The inclusion of species sensitivity analysis allows for a direct comparison between reaction pathway analysis and global sensitivity analysis.
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