Kinetic Modeling of Jet Propellant-10 Pyrolysis
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Green_Kinetic modeling.pdf
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2.16 MB
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Author(s)
Vandewiele, Nick M.
Magoon, Gregory R.
Van Geem, Kevin M.
Reyniers, Marie-Francoise
Green, William H.
Marin, Guy B.
Date Issued
December 2014
Journal
Energy & Fuels
Publisher
American Chemical Society (ACS)
Citation
Vandewiele, Nick M., Gregory R. Magoon, Kevin M. Van Geem, Marie-Francoise Reyniers, William H. Green, and Guy B. Marin. “Kinetic Modeling of Jet Propellant-10 Pyrolysis.” Energy Fuels 29, no. 1 (January 15, 2015): 413–427.
Version
Author's final manuscript
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 × 10[superscript 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.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/ef502274r
