scholarly journals Fuel-Rich Premixed n-Heptane/Toluene Flame: a Molecular Beam Mass Spectrometry and Chemical Kinetic Study

2014 ◽  
Vol 16 (2-3) ◽  
pp. 219
Author(s):  
D.A. Knyazkov ◽  
N.A. Slavinskaya ◽  
A.M. Dmitriev ◽  
A.G. Shmakov ◽  
O.P. Korobeinichev ◽  
...  
Keyword(s):  
Mole Fraction ◽  
Volume Ratio ◽  
Chemical Kinetic ◽  
Liquid Volume ◽  
Data Set ◽  
Kinetic Reaction ◽  
Molecular Beam Mass Spectrometry ◽  
Soot Precursors ◽  
Kinetic Mechanisms ◽  
Fuel Surrogates

<p>The mole fraction profiles of major flame species and intermediates including PAH precursors are measured in an atmospheric premixed burner-stabilized fuel-rich (<em>φ</em> = 1.75) <em>n</em>-heptane/toluene/O<sub>2</sub>/Ar flame (<em>n</em>-heptane/toluene ratio is 7:3 by liquid volume). These data are simulated with a detailed, extensively validated chemical kinetic reaction mechanism for combustion of <em>n</em>-heptane/toluene mixture, involving the reactions of PAH formation. The mechanism is extended with cross reactions for <em>n</em>-heptane and toluene derivatives. A satisfactory agreement between the new experimental data on the structure of <em>n</em>-heptane/toluene flame and the numerical simulations is observed. The mechanism reported can be successfully used in the models of practical fuel surrogates for reproducing the formation of soot precursors. The analysis of the reaction pathways shows that in the flame of the <em>n</em>-heptane/toluene blend (7:3 liquid volume ratio) the reactions dominant for the formation of the first aromatic ring (benzene and phenyl) are as those typical for pure toluene flames. The discrepancies between the measured and calculated species mole fractions are detected as well. The steps for the mechanism improvements are determined on the basis of the sensitivity analysis performed. To our knowledge, the measurements of mole fraction profiles of PAH and intermediates reported here, are the first of its kind and represent an unique data set extremely important for validation of chemical kinetic mechanisms for combustion of practical fuels.</p><p> </p>

Investigation of Methyl Pentanoate Flame Structure by Molecular-Beam Mass Spectrometry and Modeling

2014 ◽  
Vol 9 (3) ◽  
pp. 49-62
Author(s):  
Iliya Gerasimov ◽  
Denis Knyazkov ◽  
Andrey Shmakov ◽  
Oleg Korobeinichev ◽  
Nils Hansen ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Carbon Monoxide ◽  
Molecular Beam ◽  
Flame Structure ◽  
Chemical Kinetic ◽  
Concentration Profiles ◽  
Molecular Beam Mass Spectrometry ◽  
Kinetic Mechanisms ◽  
Modeling Data ◽  
Detailed Chemical

The structure of four stoichiometric and fuel-rich premixed flames of methyl pentanoate stabilized at low (20 torr) and atmospheric pressures has been studied by molecular-beam mass spectrometry. The data obtained have been compared with results of numerical simulations, performed with implication of two detailed chemical kinetic mechanisms, one of which has been developed by the authors of this work. While both mechanisms have predicted concentration profiles for most of the species quite well, some discrepancies between experimental and modeling data have been observed for carbon monoxide and some intermediate products. Considerable differences in several profiles simulated with different mechanisms have been noted. Analysis of reaction paths in investigated flames has shown most of these differences to be caused by different reactions and kinetics used for isomerization of primary radicals of methyl pentanoate oxidation in these mechanisms

scholarly journals Multi-fuel surrogate chemical kinetic mechanisms for real world applications

2018 ◽  
Vol 20 (16) ◽  
pp. 10588-10606 ◽  
Author(s):  
Charles K. Westbrook ◽  
Marco Mehl ◽  
William J. Pitz ◽  
Goutham Kukkadapu ◽  
Scott Wagnon ◽  
...  
Keyword(s):  
Real World ◽  
Reaction Mechanisms ◽  
Driving Force ◽  
Chemical Kinetic ◽  
Kinetic Reaction ◽  
Real World Applications ◽  
Kinetic Mechanisms ◽  
Fuel Surrogate ◽  
Detailed Chemical

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.

scholarly journals Chemical kinetic mechanisms and scaling of two-dimensional polymers via irreversible solution-phase reactions

2021 ◽  
Vol 154 (19) ◽  
pp. 194901
Author(s):  
Ge Zhang ◽  
Yuwen Zeng ◽  
Pavlo Gordiichuk ◽  
Michael S. Strano
Keyword(s):  
Chemical Kinetic ◽  
Solution Phase ◽  
Two Dimensional ◽  
Kinetic Mechanisms

Evaluation of Kinetic Mechanisms for Direct Fired Supercritical Oxy-Combustion of Natural Gas

2016 ◽  
Author(s):  
Shane Coogan ◽  
Xiang Gao ◽  
Aaron McClung ◽  
Wenting Sun
Keyword(s):  
Carbon Dioxide ◽  
Natural Gas ◽  
San Diego ◽  
Laminar Flame ◽  
Flame Speed ◽  
Laminar Flame Speed ◽  
Validation Data ◽  
Data Set ◽  
Reduced Mechanism ◽  
Kinetic Mechanisms

Existing kinetic mechanisms for natural gas combustion are not validated under supercritical oxy-fuel conditions because of the lack of experimental validation data. Our studies show that different mechanisms have different predictions under supercritical oxy-fuel conditions. Therefore, preliminary designers may experience difficulties when selecting a mechanism for a numerical model. This paper evaluates the performance of existing chemical kinetic mechanisms and produces a reduced mechanism for preliminary designers based on the results of the evaluation. Specifically, the mechanisms considered were GRI-Mech 3.0, USC-II, San Diego 204-10-04, NUIG-I, and NUIG-III. The set of mechanisms was modeled in Cantera and compared against the literature data closest to the application range. The high pressure data set included autoignition delay time in nitrogen and argon diluents up to 85 atm and laminar flame speed in helium diluent up to 60 atm. The high carbon dioxide data set included laminar flame speed with 70% carbon dioxide diluent and the carbon monoxide species profile in an isothermal reactor with up to 95% carbon dioxide diluent. All mechanisms performed adequately against at least one dataset. Among the evaluated mechanisms, USC-II has the best overall performance and is preferred over the other mechanisms for use in the preliminary design of supercritical oxy-combustors. This is a significant distinction; USC-II predicts slower kinetics than GRI-Mech 3.0 and San Diego 2014 at the combustor conditions expected in a recompression cycle. Finally, the global pathway selection method was used to reduce the USC-II model from 111 species, 784 reactions to a 27 species, 150 reactions mechanism. Performance of the reduced mechanism was verified against USC-II over the range relevant for high inlet temperature supercritical oxy-combustion.

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