Chemical kinetic modeling of hydrocarbon combustion

Thermodynamic parameters such as species heats of formation and entropies may have a significant impact on the output of detailed kinetic models, but attention is generally only given to considering kinetic parameters in model development and optimisation. In this paper, a method for comparing the impact of uncertainties in both kinetic and thermodynamic parameters on the predictions of detailed kinetic models is described. This method employs kinetic and thermodynamic sensitivity analysis to define an impact factor for all parameters under consideration as the product of the sensitivity of a particular model output to the parameter and the uncertainty in the value of that parameter. Kinetic and thermodynamic impact factor analysis has been applied to the results of an experimental study of the interaction between NOx (ca. 0-200 ppm)and methane (ca. 40-1300 ppm) in the presence of oxygen (ca. 0-1%) in an atmospheric pressure flow reactor, for temperatures ranging from 500 to 700 C. A detailed che...

Kinetic and Thermodynamic Sensitivity Analysis of the NO-Sensitised Oxidation of Methane

A premixed nitromethane/oxygen/argon flame at low pressure (4.67 kPa) has been investigated using tunable vacuum ultraviolet (VUV) photoionization and molecular-beam mass spectrometry. About 30 flame species including hydrocarbons, oxygenated and nitrogenous intermediates have been identified by measurements of photoionization efficiency spectra. Mole fraction profiles of the flame species have been determined by scanning burner position at some selected photon energies. The results indicate that N 2 and NO are the major nitrogenous products in the nitromethane flame. Compared with previous studies on nitromethane combustion, a number of unreported intermediates, including C 3 H 4 , C 4 H 6 , C 4 H 8 , C 2 H 2 O, C 2 H 4 O, CH 3 CN, H 2 C NH O, C 3 H 3 N and C 3 H 7 N, are observed in this work. Based on our experimental results and previous modeling studies, a detailed oxidation mechanism including 69 species and 314 reactions has been developed to simulate the flame structure. Despite some small discrepancies, the predictions by the modeling study are in reasonable agreement with the experimental results.

An experimental and kinetic modeling study of a premixed nitromethane flame at low pressure

An experimental and kinetic modeling study is reported on three premixed nitroethane/oxygen/argon flames at low pressure (4.655 kPa) with the equivalence ratios ( Φ ) of 1.0, 1.5 and 2.0. Over 30 flame species were identified with tunable synchrotron vacuum ultraviolet photoionization mass spectrometry, with their mole fractions quantified as the function of the height above burner. The flame temperature profiles were measured with a Pt–6%Rh/Pt–30%Rh thermocouple. A detailed kinetic mechanism with 115 species and 730 reactions was proposed and validated against experimental results. The computed predictions have shown satisfactory agreement with the experimental results. Basing on the rate-of-production analysis, the reaction pathways that feature the combustion of nitroethane were revealed, including the primary decomposition of C–N bond fission, the oxidation of C2 and C1 hydrocarbons and the formation of nitrogenous species. The presence of NO 2 and NO has been proved to be important for these processes.

An experimental and kinetic modeling study of premixed nitroethane flames at low pressure

We reexamined the mechanism of the unimolecular rearrangement connecting both nitromethane and methyl nitrite isomers. The CH3NO2 potential energy surface was constructed using different molecular orbital [CCSD(T) and CASSCF] and density functional theory (B3LYP) methods including a few lower lying isomeric intermediates. A particular attention has been paid to the two following questions left open by earlier experimental and theoretical studies:  (a) does the interconversion between nitromethane and methyl nitrite by a 1,2-CH3 migration occur via a “loose” or “tight” transition structure (TS)? and (b) is the energy barrier associated with methyl migration actually smaller or larger than the C−N bond dissociation energy? The C−N bond dissociation energy was evaluated with BDE(CH3−NO2) = 60 ± 2 kcal/mol in line with available results. In contrast to earlier studies (McKee, M. L. J. Phys. Chem. 1989, 93, 7365, and Saxon, R. P.; Yoshimine, M. Can. J. Chem. 1992, 70, 572) but partly in agreement with a recent...

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Nitromethane−Methyl Nitrite Rearrangement: A Persistent Discrepancy between Theory and Experiment

Gas phase oxidation of nitromethane

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Gas phase oxidation of nitromethane