Modeling of nitromethane flame structure and burning behavior

Eric Boyer, Kenneth K. Kuo

Research output: Contribution to journalConference article

51 Citations (Scopus)

Abstract

Nitromethane was investigated in this study due to the push for higher performance and reduced toxicity monopropellant. A comprehensive detailed model for its flame structure and linear regression rate was developed and validated with experimental data. The model considered one-dimensional behavior with surface vaporization and detailed gas-phase kinetics based on the RDX mechanism of Yetter et al. combined with the nitromethane decomposition mechanism of Glarborg, Bendtsen, and Miller, resulting in a mechanism consisting of 47 species and 250 elementary reactions. The predictive model was implemented using a custom FORTRAN code wrapping the CHEMKIN 4 PREMIX gas-phase solver coupled with the condensed-phase solution. Predicted burning rates using the model showed good agreement with measured rates up to 15 MPa. Calculated species and temperature profiles showed three distinct regions based upon the appearance and consumption of certain species. The first region was marked by decomposition of nitromethane, the second region by consumption of all intermediate species except CH4 and NO, and the third region by the rise to final temperature and species concentrations near the equilibrium values. Among the intermediate species, CH4 and NO had higher concentrations than those of CH2O, N2O, HNO, and HONO. CH4 served as fuel species and NO provided a portion of the oxidizer for the third-region reactions to reach equilibrium composition. Sensitivity analysis identified the importance of two elementary reactions involving HNO to the temperature profile, and therefore the burning rate. Although the absolute level of NH and HCO were low, they served as an important intermediate species transporting nitrogen and carbon, respectively, between other higher-concentration species. The calculated flame zone thickness is consistent with that measured by micro thermocouples.

Original languageEnglish (US)
Pages (from-to)2045-2053
Number of pages9
JournalProceedings of the Combustion Institute
Volume31 II
DOIs
StatePublished - Sep 24 2007
Event31st International Symposium on Combustion - Heidelberg, Germany
Duration: Aug 5 2006Aug 11 2006

Fingerprint

nitromethane
flames
burning rate
temperature profiles
Gases
monopropellants
Monopropellants
vapor phases
Decomposition
decomposition
RDX
FORTRAN
oxidizers
sensitivity analysis
thermocouples
Thermocouples
Vaporization
Linear regression
toxicity
Temperature

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

Cite this

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title = "Modeling of nitromethane flame structure and burning behavior",
abstract = "Nitromethane was investigated in this study due to the push for higher performance and reduced toxicity monopropellant. A comprehensive detailed model for its flame structure and linear regression rate was developed and validated with experimental data. The model considered one-dimensional behavior with surface vaporization and detailed gas-phase kinetics based on the RDX mechanism of Yetter et al. combined with the nitromethane decomposition mechanism of Glarborg, Bendtsen, and Miller, resulting in a mechanism consisting of 47 species and 250 elementary reactions. The predictive model was implemented using a custom FORTRAN code wrapping the CHEMKIN 4 PREMIX gas-phase solver coupled with the condensed-phase solution. Predicted burning rates using the model showed good agreement with measured rates up to 15 MPa. Calculated species and temperature profiles showed three distinct regions based upon the appearance and consumption of certain species. The first region was marked by decomposition of nitromethane, the second region by consumption of all intermediate species except CH4 and NO, and the third region by the rise to final temperature and species concentrations near the equilibrium values. Among the intermediate species, CH4 and NO had higher concentrations than those of CH2O, N2O, HNO, and HONO. CH4 served as fuel species and NO provided a portion of the oxidizer for the third-region reactions to reach equilibrium composition. Sensitivity analysis identified the importance of two elementary reactions involving HNO to the temperature profile, and therefore the burning rate. Although the absolute level of NH and HCO were low, they served as an important intermediate species transporting nitrogen and carbon, respectively, between other higher-concentration species. The calculated flame zone thickness is consistent with that measured by micro thermocouples.",
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Modeling of nitromethane flame structure and burning behavior. / Boyer, Eric; Kuo, Kenneth K.

In: Proceedings of the Combustion Institute, Vol. 31 II, 24.09.2007, p. 2045-2053.

Research output: Contribution to journalConference article

TY - JOUR

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AU - Boyer, Eric

AU - Kuo, Kenneth K.

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N2 - Nitromethane was investigated in this study due to the push for higher performance and reduced toxicity monopropellant. A comprehensive detailed model for its flame structure and linear regression rate was developed and validated with experimental data. The model considered one-dimensional behavior with surface vaporization and detailed gas-phase kinetics based on the RDX mechanism of Yetter et al. combined with the nitromethane decomposition mechanism of Glarborg, Bendtsen, and Miller, resulting in a mechanism consisting of 47 species and 250 elementary reactions. The predictive model was implemented using a custom FORTRAN code wrapping the CHEMKIN 4 PREMIX gas-phase solver coupled with the condensed-phase solution. Predicted burning rates using the model showed good agreement with measured rates up to 15 MPa. Calculated species and temperature profiles showed three distinct regions based upon the appearance and consumption of certain species. The first region was marked by decomposition of nitromethane, the second region by consumption of all intermediate species except CH4 and NO, and the third region by the rise to final temperature and species concentrations near the equilibrium values. Among the intermediate species, CH4 and NO had higher concentrations than those of CH2O, N2O, HNO, and HONO. CH4 served as fuel species and NO provided a portion of the oxidizer for the third-region reactions to reach equilibrium composition. Sensitivity analysis identified the importance of two elementary reactions involving HNO to the temperature profile, and therefore the burning rate. Although the absolute level of NH and HCO were low, they served as an important intermediate species transporting nitrogen and carbon, respectively, between other higher-concentration species. The calculated flame zone thickness is consistent with that measured by micro thermocouples.

AB - Nitromethane was investigated in this study due to the push for higher performance and reduced toxicity monopropellant. A comprehensive detailed model for its flame structure and linear regression rate was developed and validated with experimental data. The model considered one-dimensional behavior with surface vaporization and detailed gas-phase kinetics based on the RDX mechanism of Yetter et al. combined with the nitromethane decomposition mechanism of Glarborg, Bendtsen, and Miller, resulting in a mechanism consisting of 47 species and 250 elementary reactions. The predictive model was implemented using a custom FORTRAN code wrapping the CHEMKIN 4 PREMIX gas-phase solver coupled with the condensed-phase solution. Predicted burning rates using the model showed good agreement with measured rates up to 15 MPa. Calculated species and temperature profiles showed three distinct regions based upon the appearance and consumption of certain species. The first region was marked by decomposition of nitromethane, the second region by consumption of all intermediate species except CH4 and NO, and the third region by the rise to final temperature and species concentrations near the equilibrium values. Among the intermediate species, CH4 and NO had higher concentrations than those of CH2O, N2O, HNO, and HONO. CH4 served as fuel species and NO provided a portion of the oxidizer for the third-region reactions to reach equilibrium composition. Sensitivity analysis identified the importance of two elementary reactions involving HNO to the temperature profile, and therefore the burning rate. Although the absolute level of NH and HCO were low, they served as an important intermediate species transporting nitrogen and carbon, respectively, between other higher-concentration species. The calculated flame zone thickness is consistent with that measured by micro thermocouples.

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