A soot formation embedded reduced reaction mechanism for diesel surrogate fuel

Abstract

A reduced diesel surrogate fuel chemical reaction mechanism of n-heptane/toluene was developed, the reduced mechanism (referred as the “THU mechanism”) includes 60 species and 145 reactions, and it contains soot formation reactions. The THU mechanism was developed from the existing n-heptane/toluene mechanism (70 species and 313 reactions) of Chalmers University of Technology (referred as the “CTH mechanism”). SENKIN and XSENKPLOT were used to analyze the important reactions and species during n-heptane, toluene oxidation and soot formation processes to formulate the reduced mechanism. Ignition delays of n-heptane and toluene predicted by the THU mechanism match well with the CTH mechanism and shock-tube test data under different conditions. The THU and CTH mechanisms also show similar soot concentration prediction. The global reaction of diesel fuel decomposed into n-heptane and toluene with mole fraction 7:3 was built to accelerate the decomposition and advance ignition timing. Kinetic constants of soot oxidation reactions were adjusted to reduce the soot oxidation rate. The THU mechanism was coupled with the KIVA-3V Release 2 code to model diesel combustion processes in the constant-volume combustion vessel and optical diesel engine of Sandia. The predicted ignition delay, in-cylinder pressure and heat release rate match the experimental results well. The predicted spatial and temporal soot concentration distributions have similar trend with the experiments.