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Kinetic modeling of jet propellant-10 pyrolysis

Nick Vandewiele, GR Magoon, Kevin Van Geem UGent, Marie-Françoise Reyniers UGent, WH Green and Guy Marin UGent (2015) ENERGY & FUELS. 29(1). p.413-427
abstract
A detailed kinetic model for the thermal decomposition of the advanced fuel Jet-Propellant 10 (JP-10) was constructed using a combination of automated mechanism generation techniques and ab initio calculations. Rate coefficients for important unimolecular initiation routes of exo-TCD were calculated using the multireference method CAS-PT2, while rate coefficients for the various primary decompositions of the exo-TCD-derived monoradicals were obtained using CBS-QB3. Rate-of-production analysis showed the importance of four dominating JP-10 decomposition channels. The model predictions agree well with five independent experimental data sets for JP-10 pyrolysis that cover a wide range of operating conditions (T = 300-1500 K, P = 300 Pa-1.7 x 10 (5) Pa, dilution = 0.7-100 mol% JP-10, conversion = 0-100%) without any adjustment of the model parameters. A significant part of the model comprises secondary conversion routes to aromatic and polyaromatic hydrocarbons and could thus be used to assess the tendency for deposit formation in fuel-rich zones of endothermic fuel applications.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
MECHANISM, JP-10, STEAM CRACKING, N-DECANE, BOND-DISSOCIATION ENERGIES, MULTIREFERENCE PERTURBATION-THEORY, THERMAL-DECOMPOSITION, C-H, CYCLOPENTADIENE PYROLYSIS, HYDROCARBON FUELS
journal title
ENERGY & FUELS
volume
29
issue
1
pages
413 - 427
Web of Science type
Article
Web of Science id
000348094100051
JCR category
ENGINEERING, CHEMICAL
JCR impact factor
2.835 (2015)
JCR rank
25/135 (2015)
JCR quartile
1 (2015)
ISSN
0887-0624
DOI
10.1021/ef502274r
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8072273
handle
http://hdl.handle.net/1854/LU-8072273
date created
2016-09-13 17:12:19
date last changed
2017-03-09 12:54:33
@article{8072273,
  abstract     = {A detailed kinetic model for the thermal decomposition of the advanced fuel Jet-Propellant 10 (JP-10) was constructed using a combination of automated mechanism generation techniques and ab initio calculations. Rate coefficients for important unimolecular initiation routes of exo-TCD were calculated using the multireference method CAS-PT2, while rate coefficients for the various primary decompositions of the exo-TCD-derived monoradicals were obtained using CBS-QB3. Rate-of-production analysis showed the importance of four dominating JP-10 decomposition channels. The model predictions agree well with five independent experimental data sets for JP-10 pyrolysis that cover a wide range of operating conditions (T = 300-1500 K, P = 300 Pa-1.7 x 10 (5) Pa, dilution = 0.7-100 mol\% JP-10, conversion = 0-100\%) without any adjustment of the model parameters. A significant part of the model comprises secondary conversion routes to aromatic and polyaromatic hydrocarbons and could thus be used to assess the tendency for deposit formation in fuel-rich zones of endothermic fuel applications.},
  author       = {Vandewiele, Nick and Magoon, GR and Van Geem, Kevin and Reyniers, Marie-Fran\c{c}oise and Green, WH and Marin, Guy},
  issn         = {0887-0624},
  journal      = {ENERGY \& FUELS},
  keyword      = {MECHANISM,JP-10,STEAM CRACKING,N-DECANE,BOND-DISSOCIATION ENERGIES,MULTIREFERENCE PERTURBATION-THEORY,THERMAL-DECOMPOSITION,C-H,CYCLOPENTADIENE PYROLYSIS,HYDROCARBON FUELS},
  language     = {eng},
  number       = {1},
  pages        = {413--427},
  title        = {Kinetic modeling of jet propellant-10 pyrolysis},
  url          = {http://dx.doi.org/10.1021/ef502274r},
  volume       = {29},
  year         = {2015},
}

Chicago
Vandewiele, Nick, GR Magoon, Kevin Van Geem, Marie-Françoise Reyniers, WH Green, and Guy Marin. 2015. “Kinetic Modeling of Jet Propellant-10 Pyrolysis.” Energy & Fuels 29 (1): 413–427.
APA
Vandewiele, N., Magoon, G., Van Geem, K., Reyniers, M.-F., Green, W., & Marin, G. (2015). Kinetic modeling of jet propellant-10 pyrolysis. ENERGY & FUELS, 29(1), 413–427.
Vancouver
1.
Vandewiele N, Magoon G, Van Geem K, Reyniers M-F, Green W, Marin G. Kinetic modeling of jet propellant-10 pyrolysis. ENERGY & FUELS. 2015;29(1):413–27.
MLA
Vandewiele, Nick, GR Magoon, Kevin Van Geem, et al. “Kinetic Modeling of Jet Propellant-10 Pyrolysis.” ENERGY & FUELS 29.1 (2015): 413–427. Print.