A reduced toluene reference fuel chemical kinetic mechanism for combustion and polycyclic-aromatic hydrocarbon predictions

A wide range kinetic modeling study of PAH formation from liquid transportation fuels combustion

“…However, fuel composition and combustion conditions impact considerably aromatic production pathways. In fact, benzene formation from n-alkanes and acetylene combustion was shown to involve mostly propargyl radical recombination or reaction with allyl radical [5,6], whereas additional C 4 paths (nC 4 H 3 +C 2 H 2 and nC 4 H 5 +C 2 H 2 ) may also come into play in the combustion of buta-1,3-diene [5], n-butane [7], ethylene [8][9][10] or iso-octane [10,11]. Several other benzene production pathways like cycloalkanes sequential dehydrogenation [5,12], toluene decomposition [10] or cyclopentadienyl combination with methyl radical [6] have also been evidenced.…”

“…In fact, benzene formation from n-alkanes and acetylene combustion was shown to involve mostly propargyl radical recombination or reaction with allyl radical [5,6], whereas additional C 4 paths (nC 4 H 3 +C 2 H 2 and nC 4 H 5 +C 2 H 2 ) may also come into play in the combustion of buta-1,3-diene [5], n-butane [7], ethylene [8][9][10] or iso-octane [10,11]. Several other benzene production pathways like cycloalkanes sequential dehydrogenation [5,12], toluene decomposition [10] or cyclopentadienyl combination with methyl radical [6] have also been evidenced. Although the production of naphthalene from benzene may proceed through the popular HACA mechanism [13][14][15][16] consisting in sequential H abstractions and acetylene additions, several alternate pathways have been put forward such as those involving methyl, vinyl, propargyl, vinylacetylene, cyclopentadienyl or phenyl addition and subsequent cyclization [13,[17][18][19].…”

Development and validation of a reduced chemical kinetic model for dimethyl ether combustion

“…The combustion event, performance, and emissions 59 characteristics of these novel combustion technologies are typi- 60 cally controlled by the fuels auto-ignition characteristics, high- 61 lighting the importance of the fuel's chemical properties [2]. 62 Thus, accurate chemical kinetic mechanisms are of great impor- 63 tance for simulation of advanced engine combustion concepts [3]. 64 Dimethyl ether (DME) is a promising alternative fuel for com- 65 pression ignition engines since it can provide low PM or soot emis- 66 sions and be synthesized from emerging renewable energy 67 sources, such as biomass and existing fossil fuel sources [4].…”

Numerical Simulation and Experimental Study on Commercial Diesel Reforming Over an Advanced Pt/Rh Three-Way Catalyst

“…The characteristics of the concentration trend of n-heptane/toluene reforming can represent H 2 and CO yield features of diesel reforming in a way; nevertheless, the difference of the average H 2 and CO concentration is remarkable.Due to the complexity of diesel fuel, its reforming process in hydrogen production is complicated, and different reactions can occur consecutively [14,15]. No single compound predominates in commercial diesel fuel, and some hypothetical compounds or surrogate fuels, such as n-heptane and toluene, that represent the key characteristics of diesel fuel, are critical and related research work is carried out in literature [16][17][18][19][20]. For example, n-heptane has been used as a single surrogate for diesel due to its similar ignitibility [16], while the drawbacks are also obvious as no other components are considered in those simplified approaches.…”

“…Therefore, the reference fuel (n-heptane and toluene) can be regarded as a foundation for the development of more realistic surrogate models. In the studies [18,19], the related research of the reference fuel (n-heptane and toluene) as surrogate diesel fuel mainly focuses on the chemical kinetic mechanism for combustion characteristics and the predictions of PAH species and soot emissions. Through the related research including ignition delay, laminar flame speed, and species profiles in flames, a reduced n-heptane/toluene mechanism can be deduced for diesel fuel in practical engine application.…”