New form for reduced modeling of soot oxidation: Accounting for multi-site kinetics and surface reactivity

New formulation is introduced to model surface oxidation of soot particles. In the new development, the surface is represented by an arbitrary number of reactive sites and their physically-founded transformations. The latter are combined and integrated with gas-phase and particle-dynamics models. The surface reaction model defines two state properties and establishes a structural relationship between them that guides evolution of the surface. This new model form for the surface-chemistry led to close reproduction of shock-initiated oxidation of soot: CO profiles in two experiments performed at substantially different temperatures, 1990 and 2780 K, as well as CO production rates over a wide range of temperatures, 1652–3130 K, all without employing the parameter-α empiricism of the previous model formulation.