Modeling Soot Formation Using Reduced Polycyclic Aromatic Hydrocarbon Chemistry in $n$-Heptane Lifted Flames With Application to Low Temperature Combustion

A numerical study of in-cylinder soot formation and oxidation processes in $n$-heptane lifted flames using various soot inception species has been conducted. In a recent study by the authors, it was found that the soot formation and growth regions in lifted flames were not adequately represented by using acetylene alone as the soot inception species. Comparisons with a conceptual model and available experimental data suggested that the location of soot formation regions could be better represented if polycyclic aromatic hydrocarbon (PAH) species were considered as alternatives to acetylene for soot formation processes. Since the local temperatures are much lower under low temperature combustion conditions, it is believed that significant soot mass contribution can be attributed to PAH rather than to acetylene. To quantify and validate the above observations, a reduced $n$-heptane chemistry mechanism has been extended to include PAH species up to four fused aromatic rings (pyrene). The resulting chemistry mechanism was integrated into the multidimensional computational fluid dynamics code KIVA-CHEMKIN for modeling soot formation in lifted flames in a constant volume chamber. The investigation revealed that a simpler model that only considers up to phenanthrene (three fused rings) as the soot inception species has good possibilities for better soot location predictions. The present work highlights and illustrates the various research challenges toward accurate qualitative and quantitative predictions of the soot for new low emission combustion strategies for internal combustion engines.