A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation
In this paper, a binary fuel model for dimethyl ether (DME) and propane is developed, with a focus on engine-relevant conditions (10–50 atm and 550–2000 K). New rapid compression machine (RCM) data are obtained for the purpose of further validating the binary fuel model, identifying reactions import...
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| Format: | Article |
| Language: | en_US |
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Elsevier
2018
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| Online Access: | http://hdl.handle.net/1721.1/115092 https://orcid.org/0000-0002-6295-7807 https://orcid.org/0000-0002-0141-7006 https://orcid.org/0000-0001-8002-1036 |
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| author | Dames, Enoch E. Rosen, Andrew S. Weber, Bryan W. Gao, Connie W. Sung, Chih-Jen Green, William H. Rosen, Andrew S Gao, Connie Wu |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Dames, Enoch E. Rosen, Andrew S. Weber, Bryan W. Gao, Connie W. Sung, Chih-Jen Green, William H. Rosen, Andrew S Gao, Connie Wu |
| author_sort | Dames, Enoch E. |
| collection | MIT |
| description | In this paper, a binary fuel model for dimethyl ether (DME) and propane is developed, with a focus on engine-relevant conditions (10–50 atm and 550–2000 K). New rapid compression machine (RCM) data are obtained for the purpose of further validating the binary fuel model, identifying reactions important to low-temperature propane and DME oxidation, and understanding the ignition-promoting effect of DME on propane. It is found that the simulated RCM data for DME/propane mixtures is very sensitive to the rates of C₃H₈ + OH, which acts as a radical sink relative to DME oxidation, especially at high relative DME concentrations. New rate evaluations are conducted for the reactions of C₃H₈ + OH = products as well as the self-reaction of methoxymethyl peroxy (in competition with RO₂ = QOOH isomerization) of 2CH₃OCH₂O₂ = products. Accurate phenomenological rate constants, k(T, P), are computed by RRKM/ME methods (with energies obtained at the CCSD(T)-F12a/cc-pVTZ-F12 level of theory) for several radical intermediates relevant to DME. The model developed in this paper (120 species and 711 reactions) performs well against the experimental targets tested here and is suitable for use over a wide range of conditions. In addition, the reaction mechanism generator software RMG is used to explore cross-reactions between propane and DME radical intermediates. These cross-reactions did not have a significant effect on simulations of the conditions modeled in this paper, suggesting that kinetic models for high- and low-reactivity binary fuel mixtures may be assembled from addition of their corresponding submodels and a small molecule foundation model. |
| first_indexed | 2024-09-23T12:33:05Z |
| format | Article |
| id | mit-1721.1/115092 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:33:05Z |
| publishDate | 2018 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | mit-1721.1/1150922022-10-01T09:43:09Z A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation Dames, Enoch E. Rosen, Andrew S. Weber, Bryan W. Gao, Connie W. Sung, Chih-Jen Green, William H. Rosen, Andrew S Gao, Connie Wu Massachusetts Institute of Technology. Department of Chemical Engineering Green, William H. Dames, Enoch E. Rosen, Andrew S Gao, Connie Wu In this paper, a binary fuel model for dimethyl ether (DME) and propane is developed, with a focus on engine-relevant conditions (10–50 atm and 550–2000 K). New rapid compression machine (RCM) data are obtained for the purpose of further validating the binary fuel model, identifying reactions important to low-temperature propane and DME oxidation, and understanding the ignition-promoting effect of DME on propane. It is found that the simulated RCM data for DME/propane mixtures is very sensitive to the rates of C₃H₈ + OH, which acts as a radical sink relative to DME oxidation, especially at high relative DME concentrations. New rate evaluations are conducted for the reactions of C₃H₈ + OH = products as well as the self-reaction of methoxymethyl peroxy (in competition with RO₂ = QOOH isomerization) of 2CH₃OCH₂O₂ = products. Accurate phenomenological rate constants, k(T, P), are computed by RRKM/ME methods (with energies obtained at the CCSD(T)-F12a/cc-pVTZ-F12 level of theory) for several radical intermediates relevant to DME. The model developed in this paper (120 species and 711 reactions) performs well against the experimental targets tested here and is suitable for use over a wide range of conditions. In addition, the reaction mechanism generator software RMG is used to explore cross-reactions between propane and DME radical intermediates. These cross-reactions did not have a significant effect on simulations of the conditions modeled in this paper, suggesting that kinetic models for high- and low-reactivity binary fuel mixtures may be assembled from addition of their corresponding submodels and a small molecule foundation model. 2018-04-30T15:52:20Z 2018-04-30T15:52:20Z 2016-04 2016-02 Article http://purl.org/eprint/type/JournalArticle 0010-2180 http://hdl.handle.net/1721.1/115092 Dames, Enoch E. et al. “A Detailed Combined Experimental and Theoretical Study on Dimethyl Ether/propane Blended Oxidation.” Combustion and Flame 168 (June 2016): 310–330 © 2016 The Combustion Institute https://orcid.org/0000-0002-6295-7807 https://orcid.org/0000-0002-0141-7006 https://orcid.org/0000-0001-8002-1036 en_US http://dx.doi.org/10.1016/j.combustflame.2016.02.021 Combustion and Flame Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/ application/pdf Elsevier Prof. Green via Erja Kasjosalo |
| spellingShingle | Dames, Enoch E. Rosen, Andrew S. Weber, Bryan W. Gao, Connie W. Sung, Chih-Jen Green, William H. Rosen, Andrew S Gao, Connie Wu A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title | A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title_full | A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title_fullStr | A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title_full_unstemmed | A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title_short | A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation |
| title_sort | detailed combined experimental and theoretical study on dimethyl ether propane blended oxidation |
| url | http://hdl.handle.net/1721.1/115092 https://orcid.org/0000-0002-6295-7807 https://orcid.org/0000-0002-0141-7006 https://orcid.org/0000-0001-8002-1036 |
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