Multi-scale modeling of dynamics and ignition to flame transitions of high pressure stratified n-heptane/toluene mixtures

The transitions from ignition to flames as well as the combustion dynamics in stratified n-heptane and toluene mixtures are numerically modeled by a correlated dynamic adaptive chemistry method coupled with a hybrid multi-timescale method (HMTS/CO-DAC) in a one-dimensional constant volume chamber. The study attempts to answer how the kinetic difference between n-alkanes and aromatics leads to different ignition to flame transitions and knocking-like acoustic wave formation at low temperature and engine pressure conditions with fuel stratification. It is found that the low temperature chemistry (LTC) and fuel stratification of n-heptane leads to the formation of multiple ignition fronts. Four different combustion wave fronts, a low temperature ignition (LTI) front followed by a high temperature ignition (HTI) front, a premixed flame (PF) front, and a diffusion flame (DF) front, are demonstrated. The fast LTI and HTI wave front propagation leads to a shock-like strong acoustic wave propagation, thus strongly modifying the dynamics of the subsequent diffusion and premixed flame fronts. On the other hand, for the toluene mixture, due to the lack of LTC, only two combustion wave fronts are formed, a HTI front and a premixed flame front, exhibiting stable flow field and no formation of shock-like acoustic wave. The dynamics of transition from combustion to shock waves is further analyzed by using a modified Burgers' equation. The analysis for n-heptane/air mixture indicates that both the onset of LTI and the strong dependency of HTI on the equivalence ratio can either promote or attenuate the transition from strong acoustic wave to shock wave. However, the toluene/air mixture exhibits no coupling with acoustic wave, suggesting that the rich LTC reactivity with fuel stratification, specific to the n-alkane chemistry, can lead to knocking and acoustic formation.