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Title: JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

Abstract

Our research presents shock tube experiments and kinetic modeling efforts on the pyrolysis and combustion of JP-10. The experiments were performed at 6–8 atm using 2000 ppm of JP-10 over a temperature range of 1000–1600 K for pyrolysis and oxidation equivalence ratios from 0.14 to 1.0. This work distinguishes itself from previous studies as GC/MS was used to identify and quantify the products within the shocked samples, enabling the tracking of product yield dependence on equivalence ratio as well as identifying several new intermediates that form during JP-10’s decomposition. A detailed, comprehensive model of JP-10’s combustion and pyrolysis kinetics was constructed with the help of RMG, an open-source reaction mechanism generation software package. The resulting model, which includes 691 species reacting in 15,518 reactions, was extensively validated against the shock tube experimental dataset as well as newly published flow tube pyrolysis data from Ghent. Most of the significant rate coefficients were computed using quantum chemistry. The model succeeds in identifying all major pyrolysis and combustion products and captures key trends in the product distribution. Simulated ignition delays agree within a factor of 4 with most experimental ignition delay data gathered from literature. The proposed experimental work and modeling efforts yieldmore » new insights on JP-10’s complex decomposition and oxidation chemistry and identify key pathways towards aromatics formation.« less

Authors:
 [1];  [1];  [1];  [1];  [2];  [3];  [4];  [5];  [2];  [6];  [6]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Aerodyne Research, Inc., Billerica, MA (United States); Connecticut College, New London, CT (United States)
  3. Aerodyne Research, Inc., Billerica, MA (United States)
  4. Aerodyne Research, Inc., Billerica, MA (United States); Univ. of Massachusetts, Lowell, MA (United States)
  5. Aerodyne Research, Inc., Billerica, MA (United States); ANSYS, Inc., Lebanon, NH (United States)
  6. Ghent Univ. (Belgium)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1369831
Alternate Identifier(s):
OSTI ID: 1246681
Grant/Contract Number:  
SC0001198; FG02-98ER14914
Resource Type:
Accepted Manuscript
Journal Name:
Combustion and Flame
Additional Journal Information:
Journal Volume: 162; Journal Issue: 8; Related Information: CEFRC partners with Princeton University (lead); Argonne National Laboratory; University of Connecticut; Cornell University; Massachusetts Institute of Technology; University of Minnesota; Sandia National Laboratories; University of Southern California; Stanford University; University of Wisconsin, Madison; Journal ID: ISSN 0010-2180
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; JP-10; Combustion kinetics; Shock tube; Automatic reaction mechanism generation

Citation Formats

Gao, Connie W., Vandeputte, Aäron G., Yee, Nathan W., Green, William H., Bonomi, Robin E., Magoon, Gregory R., Wong, Hsi-Wu, Oluwole, Oluwayemisi O., Lewis, David K., Vandewiele, Nick M., and Van Geem, Kevin M. JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation. United States: N. p., 2015. Web. doi:10.1016/j.combustflame.2015.02.010.
Gao, Connie W., Vandeputte, Aäron G., Yee, Nathan W., Green, William H., Bonomi, Robin E., Magoon, Gregory R., Wong, Hsi-Wu, Oluwole, Oluwayemisi O., Lewis, David K., Vandewiele, Nick M., & Van Geem, Kevin M. JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation. United States. https://doi.org/10.1016/j.combustflame.2015.02.010
Gao, Connie W., Vandeputte, Aäron G., Yee, Nathan W., Green, William H., Bonomi, Robin E., Magoon, Gregory R., Wong, Hsi-Wu, Oluwole, Oluwayemisi O., Lewis, David K., Vandewiele, Nick M., and Van Geem, Kevin M. Wed . "JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation". United States. https://doi.org/10.1016/j.combustflame.2015.02.010. https://www.osti.gov/servlets/purl/1369831.
@article{osti_1369831,
title = {JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation},
author = {Gao, Connie W. and Vandeputte, Aäron G. and Yee, Nathan W. and Green, William H. and Bonomi, Robin E. and Magoon, Gregory R. and Wong, Hsi-Wu and Oluwole, Oluwayemisi O. and Lewis, David K. and Vandewiele, Nick M. and Van Geem, Kevin M.},
abstractNote = {Our research presents shock tube experiments and kinetic modeling efforts on the pyrolysis and combustion of JP-10. The experiments were performed at 6–8 atm using 2000 ppm of JP-10 over a temperature range of 1000–1600 K for pyrolysis and oxidation equivalence ratios from 0.14 to 1.0. This work distinguishes itself from previous studies as GC/MS was used to identify and quantify the products within the shocked samples, enabling the tracking of product yield dependence on equivalence ratio as well as identifying several new intermediates that form during JP-10’s decomposition. A detailed, comprehensive model of JP-10’s combustion and pyrolysis kinetics was constructed with the help of RMG, an open-source reaction mechanism generation software package. The resulting model, which includes 691 species reacting in 15,518 reactions, was extensively validated against the shock tube experimental dataset as well as newly published flow tube pyrolysis data from Ghent. Most of the significant rate coefficients were computed using quantum chemistry. The model succeeds in identifying all major pyrolysis and combustion products and captures key trends in the product distribution. Simulated ignition delays agree within a factor of 4 with most experimental ignition delay data gathered from literature. The proposed experimental work and modeling efforts yield new insights on JP-10’s complex decomposition and oxidation chemistry and identify key pathways towards aromatics formation.},
doi = {10.1016/j.combustflame.2015.02.010},
journal = {Combustion and Flame},
number = 8,
volume = 162,
place = {United States},
year = {Wed May 20 00:00:00 EDT 2015},
month = {Wed May 20 00:00:00 EDT 2015}
}

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Cited by: 63 works
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Works referenced in this record:

Recent Developments in High-Energy Density Liquid Hydrocarbon Fuels
journal, May 1999

  • Chung, H. S.; Chen, C. S. H.; Kremer, R. A.
  • Energy & Fuels, Vol. 13, Issue 3
  • DOI: 10.1021/ef980195k

The decomposition products of JP-10
conference, August 2001

  • Davidson, D.; Horning, D.; Oehlschlaeger, M.
  • 37th Joint Propulsion Conference and Exhibit
  • DOI: 10.2514/6.2001-3707

Thermal decomposition of JP-10 studied by micro-flowtube pyrolysis-mass spectrometry
journal, March 2006


Thermal decomposition of high-energy density materials at high pressure and temperature
journal, December 2003


Measurement on vapor pressure, density and viscosity for binary mixtures of JP-10 and methylcyclohexane
journal, June 2011


Primary Mechanism of the Thermal Decomposition of Tricyclodecane
journal, October 2006

  • Herbinet, Olivier; Sirjean, Baptiste; Bounaceur, Roda
  • The Journal of Physical Chemistry A, Vol. 110, Issue 39
  • DOI: 10.1021/jp0623802

Shock tube measurements of JP-10 ignition
journal, January 2000


Scramjet Fuels Autoignition Study
journal, March 2001

  • Colket, Meredith B.; Spadaccini, Louis J.
  • Journal of Propulsion and Power, Vol. 17, Issue 2
  • DOI: 10.2514/2.5744

Ignition Delay for Jet Propellant 10/Air and Jet Propellant 10/High-Energy Density Fuel/Air Mixtures
journal, July 2003

  • Mikolaitis, David W.; Segal, Corin; Chandy, Abhilash
  • Journal of Propulsion and Power, Vol. 19, Issue 4
  • DOI: 10.2514/2.6147

Shock Tube Study of JP-10 Ignition Delay Time
journal, February 2007


Theoretical Calculation of Jet Fuel Thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods
journal, July 2010

  • Zehe, Michael J.; Jaffe, Richard L.
  • The Journal of Organic Chemistry, Vol. 75, Issue 13
  • DOI: 10.1021/jo100050w

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
journal, March 2009

  • Chenoweth, Kimberly; van Duin, Adri C. T.; Dasgupta, Siddharth
  • The Journal of Physical Chemistry A, Vol. 113, Issue 9
  • DOI: 10.1021/jp8081479

A DFT study on the thermal cracking of JP-10
journal, October 2013


Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps
journal, January 2012

  • Magoon, Gregory R.; Aguilera-Iparraguirre, Jorge; Green, William H.
  • International Journal of Chemical Kinetics, Vol. 44, Issue 3
  • DOI: 10.1002/kin.20702

Chemistry of JP-10 Ignition
journal, December 2001

  • Li, S. C.; Varatharajan, B.; Williams, F. A.
  • AIAA Journal, Vol. 39, Issue 12
  • DOI: 10.2514/2.1241

Kinetic Modeling of Jet Propellant-10 Pyrolysis
journal, December 2014

  • Vandewiele, Nick M.; Magoon, Gregory R.; Van Geem, Kevin M.
  • Energy & Fuels, Vol. 29, Issue 1
  • DOI: 10.1021/ef502274r

Studies with a Single‐Pulse Shock Tube. I. The Cis—Trans Isomerization of Butene‐2
journal, May 1963

  • Lifshitz, Assa; Bauer, S. H.; Resler, E. L.
  • The Journal of Chemical Physics, Vol. 38, Issue 9
  • DOI: 10.1063/1.1733933

Rate-Based Construction of Kinetic Models for Complex Systems
journal, May 1997

  • Susnow, Roberta G.; Dean, Anthony M.; Green, William H.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 20
  • DOI: 10.1021/jp9637690

A complete basis set model chemistry. V. Extensions to six or more heavy atoms
journal, February 1996

  • Ochterski, Joseph W.; Petersson, G. A.; Montgomery, J. A.
  • The Journal of Chemical Physics, Vol. 104, Issue 7
  • DOI: 10.1063/1.470985

Development of density functionals for thermochemical kinetics
journal, August 2004

  • Boese, A. Daniel; Martin, Jan M. L.
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1774975

Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
journal, May 2010

  • Sharma, Sandeep; Raman, Sumathy; Green, William H.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 18
  • DOI: 10.1021/jp9098792

Carbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors
journal, January 2008

  • Sabbe, Maarten K.; Reyniers, Marie-Françoise; Van Speybroeck, Veronique
  • ChemPhysChem, Vol. 9, Issue 1
  • DOI: 10.1002/cphc.200700469

Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
journal, January 2010

  • Sabbe, Maarten K.; Vandeputte, Aäron G.; Reyniers, Marie-Françoise
  • Phys. Chem. Chem. Phys., Vol. 12, Issue 6
  • DOI: 10.1039/B919479G

Open Babel: An open chemical toolbox
journal, October 2011

  • O'Boyle, Noel M.; Banck, Michael; James, Craig A.
  • Journal of Cheminformatics, Vol. 3, Issue 1
  • DOI: 10.1186/1758-2946-3-33

cclib: A library for package-independent computational chemistry algorithms
journal, January 2008

  • O'boyle, Noel M.; Tenderholt, Adam L.; Langner, Karol M.
  • Journal of Computational Chemistry, Vol. 29, Issue 5
  • DOI: 10.1002/jcc.20823

InChI - the worldwide chemical structure identifier standard
journal, January 2013

  • Heller, Stephen; McNaught, Alan; Stein, Stephen
  • Journal of Cheminformatics, Vol. 5, Issue 1
  • DOI: 10.1186/1758-2946-5-7

Hydrogen Atom Bond Increments for Calculation of Thermodynamic Properties of Hydrocarbon Radical Species
journal, September 1995

  • Lay, Tsan H.; Bozzelli, Joseph W.; Dean, Anthony M.
  • The Journal of Physical Chemistry, Vol. 99, Issue 39
  • DOI: 10.1021/j100039a045

Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant-10
journal, July 2014

  • Vandewiele, Nick M.; Magoon, Gregory R.; Van Geem, Kevin M.
  • Energy & Fuels, Vol. 28, Issue 8
  • DOI: 10.1021/ef500936m

Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation
journal, July 2010


Analysis of Some Reaction Pathways Active during Cyclopentadiene Pyrolysis
journal, March 2012

  • Cavallotti, Carlo; Polino, Daniela; Frassoldati, Alessio
  • The Journal of Physical Chemistry A, Vol. 116, Issue 13
  • DOI: 10.1021/jp212151p

Comprehensive reaction mechanism for n-butanol pyrolysis and combustion
journal, January 2011


Thermal cracking of substituted aromatic hydrocarbons. I. Kinetic study of the thermal cracking of i-propylbenzene
journal, September 1991


Thermal cracking of substituted aromatic hydrocarbons. II. Kinetic study of the thermal cracking of n-propylbenzene and ethylbenzene
journal, September 1991


Investigation of a New Pathway Forming Naphthalene by the Recombination Reaction of Cyclopentadienyl Radicals
journal, December 2003

  • Murakami, Yoshinori; Saejung, Taweesak; Ohashi, Chikako
  • Chemistry Letters, Vol. 32, Issue 12
  • DOI: 10.1246/cl.2003.1112

On the chemical kinetics of cyclopentadiene oxidation
journal, April 2011


Detailed Kinetic Modelling of N-Heptane Combustion
journal, January 1995


Thermochemical and Kinetic Analysis of the H, OH, HO 2 , O, and O 2 Association Reactions with Cyclopentadienyl Radical
journal, May 1998

  • Zhong, Xian; Bozzelli, Joseph W.
  • The Journal of Physical Chemistry A, Vol. 102, Issue 20
  • DOI: 10.1021/jp9804446

Works referencing / citing this record:

Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)
journal, January 2018

  • Zhang, Peng; Yee, Nathan W.; Filip, Sorin V.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 16
  • DOI: 10.1039/c7cp07058f

Endothermic Pyrolysis of JP-10 with and without Zeolite Catalyst for Hypersonic Applications
journal, April 2018

  • Huang, Benjamin; Shrestha, Ujuma; Davis, Robert J.
  • AIAA Journal, Vol. 56, Issue 4
  • DOI: 10.2514/1.j056432