A phenomenological model for the prediction of soot formation in diesel spray combustion

A phenomenological soot model coupled with complex chemistry mechanism for the prediction of soot formation in diesel spray combustion is presented. The prototype of the model is one proposed by Leung and Lindstedt in which soot formation is treated by four global stages: particle nucleation, surface growth, surface oxidation, and particle coagulation, each of which is represented by only a few reaction steps. In the present study, the model is modified according to recent literature data. The formation of soot particles is linked with gas-phase chemistry via diacetylene and naphthalene, which are presumed to be indicative species of particle inception/nucleation. The soot surface growth is described using Frenklach et al.'s active site model, and the oxidation mechanism includes both Nagle and Strickland-Constable's O₂ oxidation and Neoh et al.'s OH oxidation models. The soot model integrated with the gas-phase kinetics is then applied in multidimensional spray simulations. The KIVA3 code that is widely used in diesel combustion studies is modified and employed for the simulations. The turbulent flow is predicted using the compressible k-ε model, and the turbulence-chemistry interaction handled by a partially stirred reactor model. The IDEA experimental data for n-heptane sprays in diesel-like conditions (800 K and 50 bar) are used for evaluation of the model. Some reaction rate constants are adjusted to achieve better agreement with the measurements. Further, sensitivity studies have been carried out and the effects of some parameters that affect the predictions are discussed. The results indicate that the model, if applied together with other models that properly describe sprays and turbulent flow, can be used for qualitative and even quantitative prediction of soot formation in diesel combustion.