Automatic generation of reduced reaction mechanisms for hydrocarbon oxidation with application to autoignition boundary prediction for explosion hazards mitigation

摘要

In this work we present an automatic method for removing species and reactions from comprehensive reaction mechanisms without significant detriment to model performance. Numerical methods are applied to a lean n-butane - air closed vessel system. A method for the automatic construction of closed vessel ambient temperature -composition (T_a - ψ) ignition diagrams is presented, which is used to evaluate the comprehensive and reduced models. Application of the quasi-steady state approximation to the reduced mechanism has been proven to significantly reduce the number of species with very little loss of output accuracy.