Experimental and kinetic modeling investigation on anisole pyrolysis: Implications on phenoxy and cyclopentadienyl chemistry

Exploring the combustion chemistry of anisole in laminar counterflow diffusion-flames under oxy-fuel conditions

“…In all of the figures with species mole fraction profiles (Fig. 3, 6-10, 12-13), the red crosses mark the data from ToF-MBMS measurements; the blue circles from GC-MS measurements with the Rt-Q-bond column; the green triangles from GC-MS measurements with the DB-Petro column; and the solid black lines represent the numerical simulations by using the kinetic model from Yuan et al [19]. Table S1 in Supplementary Material-1 lists all detected species of the different measurement techniques.…”

“…The kinetic model of anisole used in this work was taken from Yuan et al [19] with 432 species and 2563 reactions. The reasons for choosing this model are as follows: (a) it is the latest model from the literature that was comprehensively validated; (b) compared to another model from Lawrence Livermore National Laboratory [7], the model size is moderate to keep the computational cost acceptable.…”

“…Based on the abundant phenoxy and methyl functional groups in the molecular structure of lignin, anisole was proposed as the surrogate fuel to represent the combustion behavior of lignocellulosic biomass [7]. Hence, many studies have focused on the fundamentals of the combustion characteristics of anisole aiming for different measurement targets: shock tube (ST) [8][9][10][11] and rapid compression machine (RCM) [8] for the ignition delay time (IDT); Bunsen burner [12], heat flux burner [7], and combustion vessel [13] for the flame speed; flow reactor (FR) [14][15][16][17][18][19][20], jet stirred reactor (JSR) [7,[21][22][23], and premixed flames [24] for the speciation data. Table 1 summarizes the previous experimental work on anisole combustion/pyrolysis chemistry exploration.…”

“…Table 1 summarizes the previous experimental work on anisole combustion/pyrolysis chemistry exploration. Based on the experimental data, many kinetic models [7,19,23,25] were proposed to describe the combustion/pyrolysis chemistry of anisole. Despite the wealth of previous studies, some important aspects involved in anisole combustion chemistry still remain in the dark.…”

Polar Aromatic Compounds in Soot from Premixed Flames of Kerosene, Synthetic Paraffinic Kerosene, and Kerosene–Synthetic Biofuels

“…However, it is difficult to directly link the biofuel structure to the identified oxa-AHs whereas in the literature, oxa-AHs formation is only described for simple furans, e.g., the formation of benzofuran is proposed to proceed via the oxidation of dibenzyl by radicals (O, OH) yielding 2-phenyl phenol which further oxidizes to form benzofuran. 74 For hydroxy-AHs, it is interesting to note that there is a large variation of the yield with fuels composition, the Jet A-1 -1-butanol fuel producing the highest concentration of hydroxy-AHs. The observed trend for hydroxy-AHs production was: Jet A-1 -1-butanol >> Jet A-1 -Meoctanoate > Jet A-1 -2,5-DMF > Jet A-1 ≥ SPK ≥ Jet A-1 -DEC.…”