A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

Detailed chemical kinetic reaction mechanisms for primary reference fuels for diesel cetane number and spark-ignition octane number

“…A wide variety of mechanism validations for n-hexadecane were included in our previous study of n-alkane fuel mechanisms [12]. Perhaps most interesting, that study indicated that the ignition rates of all of the n-alkanes from n-C 7 H 16 to n-C 16 H 34 are almost identical, at least for stoichiometric mixtures of each n-alkane in air at pressures of 13.5 and 40 bar pressure.…”

“…Our previous paper on n-alkanes [12] showed that most of the combustion properties of n-hexadecane are virtually identical to those for n-heptane, especially those associated with ignition. All of the low temperature reaction pathways for n-cetane already occur in n-heptane, and the only change is that there are more opportunities for those reaction pathways in n-hexadecane.…”

“…Development of detailed chemical kinetic reaction mechanisms using the same reaction pathway and rate classes have provided kinetic tools for ignition and combustion studies of many other fuels [4][5][6][7][8][9][10][11][12] to study the role of fuel molecular structure on hydrocarbon ignition, and they provided a starting point to development of more general surrogate fuels for gasoline in SI engines [13] and diesel fuel in diesel engines [14].…”

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

“…Theoretical calculations were performed for the three most probable C 7 H 12 O 2 isomers: 1,3-heptadione, 2,4-heptadione and 3,5-heptadione. These species have the two carbonyl functions separated by a CH 2 group and are expected to be formed in larger amounts than other isomers because the isomerizations of ROO• radicals into •QOOH radicals through six membered ring transition states are the easiest isomerization channels [31,32]. Computed ionization energies are 9.32, 9.40 and 9.37 eV for 1,3-heptadione, 2,4-heptadione and 3,5-heptadione, respectively (Table 2).…”

“…In 1989, Westbrook et al [25] proposed the first detailed kinetic model accounting for the low-and high-temperature oxidation of n-heptane. Since then several low-and high-temperature oxidation models were proposed for this species [26][27][28][29][30][31][32]. All these models were constructed using the commonly accepted low-temperature branchedchain mechanism via the formation of degenerate branching agent (hydroperoxide species) for the oxidation of hydrocarbons (Figure 1) [35].…”