Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)
This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives. They are p-cresol, m-cresol, o-cresol, 2,4-xylenol, 2-ethylphenol, and guaiacol. A detailed kinetic model was constructed to predict the ignition of blends of...
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| Format: | Article |
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Royal Society of Chemistry (RSC)
2018
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| Online Access: | http://hdl.handle.net/1721.1/118152 https://orcid.org/0000-0003-2108-3004 https://orcid.org/0000-0003-2603-9694 |
| _version_ | 1826203072760643584 |
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| author | Zhang, Peng Filip, Sorin V. Hetrick, Casey E. Yang, Bin Yee, Nathan Wa-Wai Green Jr, William H |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Zhang, Peng Filip, Sorin V. Hetrick, Casey E. Yang, Bin Yee, Nathan Wa-Wai Green Jr, William H |
| author_sort | Zhang, Peng |
| collection | MIT |
| description | This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives. They are p-cresol, m-cresol, o-cresol, 2,4-xylenol, 2-ethylphenol, and guaiacol. A detailed kinetic model was constructed to predict the ignition of blends of the phenols in n-butane with the help of reaction mechanism generator (RMG), an open-source software package. The resulting model, which has 1465 species and 27428 reactions, was validated against literature n-butane ignition data in the low-to-intermediate temperature range. To rank the anti-knock tendency of the additives, engine-like simulations were performed in a closed adiabatic homogenous batch reactor with a volume history derived from the pressure profile of a real research octane number (RON) engine test. The ignition timings of the additive blends were compared to that of primary reference fuels (PRFs) to quantitatively predict the anti-knock ability. The model predictions agree well with experimental determinations of the changes in RON induced by the additives. This study explains the chemical mechanism by which methyl-substituted phenols increase RON, and demonstrates how fundamental chemical kinetics can be used to evaluate practical fuel additive performance. |
| first_indexed | 2024-09-23T12:31:14Z |
| format | Article |
| id | mit-1721.1/118152 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T12:31:14Z |
| publishDate | 2018 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1181522022-09-28T08:17:02Z Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) Zhang, Peng Filip, Sorin V. Hetrick, Casey E. Yang, Bin Yee, Nathan Wa-Wai Green Jr, William H Massachusetts Institute of Technology. Department of Chemical Engineering Yee, Nathan Wa-Wai Green Jr, William H This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives. They are p-cresol, m-cresol, o-cresol, 2,4-xylenol, 2-ethylphenol, and guaiacol. A detailed kinetic model was constructed to predict the ignition of blends of the phenols in n-butane with the help of reaction mechanism generator (RMG), an open-source software package. The resulting model, which has 1465 species and 27428 reactions, was validated against literature n-butane ignition data in the low-to-intermediate temperature range. To rank the anti-knock tendency of the additives, engine-like simulations were performed in a closed adiabatic homogenous batch reactor with a volume history derived from the pressure profile of a real research octane number (RON) engine test. The ignition timings of the additive blends were compared to that of primary reference fuels (PRFs) to quantitatively predict the anti-knock ability. The model predictions agree well with experimental determinations of the changes in RON induced by the additives. This study explains the chemical mechanism by which methyl-substituted phenols increase RON, and demonstrates how fundamental chemical kinetics can be used to evaluate practical fuel additive performance. 2018-09-19T14:09:21Z 2018-09-19T14:09:21Z 2018-01 2017-10 2018-09-19T12:51:37Z Article http://purl.org/eprint/type/JournalArticle 1463-9076 1463-9084 http://hdl.handle.net/1721.1/118152 Zhang, Peng et al. “Modeling Study of the Anti-Knock Tendency of Substituted Phenols as Additives: An Application of the Reaction Mechanism Generator (RMG).” Physical Chemistry Chemical Physics 20, 16 (2018): 10637–10649 © 2018 Royal Society of Chemistry https://orcid.org/0000-0003-2108-3004 https://orcid.org/0000-0003-2603-9694 http://dx.doi.org/10.1039/C7CP07058F Physical Chemistry Chemical Physics Creative Commons Attribution 4.0 International License http://creativecommons.org/licenses/by/4.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry |
| spellingShingle | Zhang, Peng Filip, Sorin V. Hetrick, Casey E. Yang, Bin Yee, Nathan Wa-Wai Green Jr, William H Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title | Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title_full | Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title_fullStr | Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title_full_unstemmed | Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title_short | Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG) |
| title_sort | modeling study of the anti knock tendency of substituted phenols as additives an application of the reaction mechanism generator rmg |
| url | http://hdl.handle.net/1721.1/118152 https://orcid.org/0000-0003-2108-3004 https://orcid.org/0000-0003-2603-9694 |
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