Experimental and kinetic modeling studies of furan pyrolysis: Fuel decomposition and aromatic ring formation

Ab-initio studies of thermal unimolecular decomposition of furan: A complementary deterministic and stochastic master equation model

“…The mechanism for the formation of propargyl (C3H3) radicals is proposed to be via formyl allene (INT3) → C3H3 + HCO (P3) by Tian et al 36 while Sendt et al 35 proposed via the formation CH3CCH (P2) → C3H3 + H pathway. The proposed pathway via CH3CCH resonates well with the conclusion of recent works by Cheng et al (2017) 98 and by Weber et al 32 who pointed out that C3H3 radical is mainly formed from C3H4 isomers rather than from furan directly. Moreover, Urness and co-workers 31 determined the fraction of propargyl (C3H3) radical to propyne (CH3CCH) using a silicon carbide microtubular reactor and found that the [C3H3]/[CH3CCH]) branching ratio (increasing from ~2% at 1500 K to ~10% at 1600 K over the pressure range of 100-300 Torr).…”

Recent Trends in the Production, Combustion and Modeling of Furan-Based Fuels

“…A large number of experimental studies involved investigations of thermal decomposition in shock tubes and flow reactors [114,[134][135][136][137][138][139][140][141][142][143][144][145][146]. Other studies were aimed at the exploration of rate constants of furan reactions with important radicals during oxidation [20,132,144,[147][148][149][150][151][152].…”

“…Furthermore, at temperatures near 1600 K, up to 10% of the products of formyl allene decomposition are H + CO + HCCCH 2 , 90% of products are CO and methylacetylene. Recently, Cheng et al [139] used a flow reactor to investigate the decomposition reactions of furan, such as formation of propyne + CO, acetylene + ketene and propargyl radical over a temperature range of 1100-1600 K at a pressure of 30 Torr. Mole fractions of the pyrolysis products were measured using Synchrotron vacuum ultraviolet photoionization mass spectrometry, as shown in Figure 6.…”

“…Another group of chemical kinetic model validation studies focused on the validation of models against ignition and concentration data for multiple furans and tetrahydrofurans [24,29,139,155,198,227]. Eldeeb and Akih-Kumgeh [24] used their ignition delay time measurements for 2,5-DMF and 2-MF for comparison with chemical kinetic models by Sirjean et al [10] and Somers et al [9].…”

“…However, the process results in the formation of different radicals in both cases, leading to reduced reactivity of 2,5-DMF relative to that of 2-MF. Recently, a study by Cheng et al [139] used mole fraction profiles obtained from the low-pressure pyrolysis of furan for the validation of a combustion model of furan, 2-MF and 2,5-DMF developed by incorporating the submechanism of furan from the model by Tian et al [8] into the 2-MF model by Somers et al [11]. The results revealed that the main decomposition channels of furan go through unimolecular decomposition reactions.…”