Kinetic Modeling of Jet Propellant-10 Pyrolysis
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...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Chemical Society (ACS)
2016
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| Online Access: | http://hdl.handle.net/1721.1/102379 |
| _version_ | 1826203612608462848 |
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| author | Vandewiele, Nick M. Magoon, Gregory R. Van Geem, Kevin M. Reyniers, Marie-Francoise Green, William H. Marin, Guy B. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Vandewiele, Nick M. Magoon, Gregory R. Van Geem, Kevin M. Reyniers, Marie-Francoise Green, William H. Marin, Guy B. |
| author_sort | Vandewiele, Nick M. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T12:40:03Z |
| format | Article |
| id | mit-1721.1/102379 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:40:03Z |
| publishDate | 2016 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1023792022-10-01T10:25:31Z Kinetic Modeling of Jet Propellant-10 Pyrolysis Vandewiele, Nick M. Magoon, Gregory R. Van Geem, Kevin M. Reyniers, Marie-Francoise Green, William H. Marin, Guy B. Massachusetts Institute of Technology. Department of Chemical Engineering Green, William H. Magoon, Gregory R. Green, William H. 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. Naval Air Warfare Center (U.S.) (Contract N68335-10-C-0534) 2016-05-03T13:59:44Z 2016-05-03T13:59:44Z 2014-12 2014-12 Article http://purl.org/eprint/type/JournalArticle 0887-0624 1520-5029 http://hdl.handle.net/1721.1/102379 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. en_US http://dx.doi.org/10.1021/ef502274r Energy & Fuels 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. application/pdf American Chemical Society (ACS) Prof. Green via Erja Kajosalo |
| spellingShingle | Vandewiele, Nick M. Magoon, Gregory R. Van Geem, Kevin M. Reyniers, Marie-Francoise Green, William H. Marin, Guy B. Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title | Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title_full | Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title_fullStr | Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title_full_unstemmed | Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title_short | Kinetic Modeling of Jet Propellant-10 Pyrolysis |
| title_sort | kinetic modeling of jet propellant 10 pyrolysis |
| url | http://hdl.handle.net/1721.1/102379 |
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