TY - JOUR

T1 - Chemical Structure of Lean and Stoichiometric Laminar Flames of Methylcyclohexane at Atmospheric Pressure

AU - Matyushkov, Vladislav V.

AU - Chernov, Anatoly A.

AU - Dmitriev, Artëm M.

AU - Shmakov, Andrey G.

N1 - This research was funded by the Ministry of Science and Higher Education of the Russian Federation, Agreement dated 24.04.2024, No. 075-15-2024-543.

PY - 2024/12

Y1 - 2024/12

N2 - Methylcyclohexane (MCH, C7H14) is a typical component in hydrocarbon fuels and is frequently utilized in surrogate fuel mixtures as a typical representative of alkylated cycloalkanes. However, comprehensive experimental studies on speciation during its combustion remain limited. This research investigates for the first time the chemical structure of laminar premixed flames of lean and stoichiometric mixtures (φ = 0.8 and 1.0) of MCH/O2/Ar under atmospheric pressure. Using probe-sampling molecular-beam mass spectrometry (MBMS), the spatial distribution of 18 compounds, including reactants, products, and intermediates, in the flame front was measured. The obtained results were compared with numerical simulations based on three established chemical–kinetic models of MCH combustion. The comparative analysis demonstrated that while the models effectively describe the profiles of reactants, primary products and key intermediates, significant discrepancies were observed for various C2–C6 compounds. To indicate the roots of the discrepancies, a rate of production (ROP) analysis was performed in each simulation. ROP analyses revealed that the primary cause for the discrepancies could be attributed to the overprediction of the rates of initial stages during MCH decomposition. Particularly, the role of non-elementary reactions was emphasized, indicating the need for refinement of the mechanisms based on new experimental data.

AB - Methylcyclohexane (MCH, C7H14) is a typical component in hydrocarbon fuels and is frequently utilized in surrogate fuel mixtures as a typical representative of alkylated cycloalkanes. However, comprehensive experimental studies on speciation during its combustion remain limited. This research investigates for the first time the chemical structure of laminar premixed flames of lean and stoichiometric mixtures (φ = 0.8 and 1.0) of MCH/O2/Ar under atmospheric pressure. Using probe-sampling molecular-beam mass spectrometry (MBMS), the spatial distribution of 18 compounds, including reactants, products, and intermediates, in the flame front was measured. The obtained results were compared with numerical simulations based on three established chemical–kinetic models of MCH combustion. The comparative analysis demonstrated that while the models effectively describe the profiles of reactants, primary products and key intermediates, significant discrepancies were observed for various C2–C6 compounds. To indicate the roots of the discrepancies, a rate of production (ROP) analysis was performed in each simulation. ROP analyses revealed that the primary cause for the discrepancies could be attributed to the overprediction of the rates of initial stages during MCH decomposition. Particularly, the role of non-elementary reactions was emphasized, indicating the need for refinement of the mechanisms based on new experimental data.

KW - flame chemical speciation

KW - flame radicals

KW - flame structure

KW - fuel surrogate

KW - kinetic mechanism

KW - methylcyclohexane

KW - molecular-beam mass spectrometry

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85211798177&origin=inward&txGid=fbce9d28df91bede9f6501919a91d2c2

UR - https://www.mendeley.com/catalogue/6db175cd-50a4-30d2-88e1-14182154222f/

U2 - 10.3390/en17236154

DO - 10.3390/en17236154

M3 - Article

VL - 17

JO - Energies

JF - Energies

SN - 1996-1073

IS - 23

M1 - 6154

ER -