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DC Field | Value | Language |
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dc.contributor.author | Xing, Z | - |
dc.contributor.author | Chen, C | - |
dc.contributor.author | Jiang, X | - |
dc.date.accessioned | 2024-02-01T14:59:28Z | - |
dc.date.available | 2024-02-01T14:59:28Z | - |
dc.date.issued | 2023-05-25 | - |
dc.identifier | ORCID iD: Cheng Chen https://orcid.org/0000-0001-7292-9490 | - |
dc.identifier | ORCID iD: Xi Jiang https://orcid.org/0000-0003-2408-8812 | - |
dc.identifier | 117164 | - |
dc.identifier.citation | Xing, Z., Chen, C. and Jiang, X. (2023) 'A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates', Energy Conversion and Management, 289, 117164, pp. 1 - 13. doi: 10.1016/j.enconman.2023.117164. | en_US |
dc.identifier.issn | 0196-8904 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/28153 | - |
dc.description | Data availability: Data will be made available on request. | en_US |
dc.description.abstract | Copyright © 2023 The Author(s). As renewable energy sources with great potential to reduce carbon footprints and pollutant emissions, ammonia and biodiesel both have garnered substantial research interest. This study aimed to investigate the detailed mechanism of co-pyrolysis of ammonia and biodiesel surrogates, including the pyrolysis of different biodiesel surrogates, the effect of biodiesel decomposition on ammonia reactions, nitric oxide (NO) generation during the ammonia-biodiesel reaction process, and the effect of ammonia on soot formation during biodiesel pyrolysis. Using ReaxFF-based molecular dynamics simulations, the results revealed that the presence of ester groups in biodiesel lowers the activation energy of the reaction compared to alkanes. Meanwhile, biodiesel structures with shorter chain lengths, isomerisation, and carbon-carbon double bond effectively lower the activation energy. Time evolutions of the main pyrolysis products of methyl butanoate (MB), ethyl propionate (EP), and methyl crotonate (MC), as well as their detailed decomposition pathways, were produced. The coexistence of biodiesel and ammonia can promote the decomposition of ammonia, with MC containing carbon-carbon double bonds providing the most abundant free radical environment for ammonia decomposition. High temperature promotes the occurrence of the reaction, with MC, MB, and EP producing NO in the order of MC > MB > EP. Ammonia addition reduces soot production in the pyrolysis of different biodiesel surrogates, with MC exhibiting the most significant effect. The roles of oxygen-containing and nitrogen-containing species in soot suppression and their synergistic impact were identified at the atomic-scale. The insights into the detailed reaction mechanism of the co-pyrolysis of ammonia and biodiesel obtained in this study can be used to guide the development of ammonia-biodiesel co-firing technology. | en_US |
dc.description.sponsorship | Supercomputing time on ARCHER is provided by the “UK Consortium on Mesoscale Engineering Sciences (UKCOMES)” under the UK Engineering and Physical Sciences Research Council Grant No. EP/R029598/1. This work made use of computational support by CoSeC, the Computational Science Centre for Research Communities, through UKCOMES. | en_US |
dc.format.extent | 1 - 13 | - |
dc.format.medium | Print-Electronic | - |
dc.language | English | - |
dc.language.iso | en_US | en_US |
dc.publisher | Elsevier | en_US |
dc.rights | Copyright © 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license (https://creativecommons.org/licenses/by/4.0/). | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | ammonia | en_US |
dc.subject | biodiesel | en_US |
dc.subject | NO | en_US |
dc.subject | pyrolysis | en_US |
dc.subject | reactive molecular dynamics | en_US |
dc.subject | soot | en_US |
dc.title | A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1016/j.enconman.2023.117164 | - |
dc.relation.isPartOf | Energy Conversion and Management | - |
pubs.publication-status | Published | - |
pubs.volume | 289 | - |
dc.identifier.eissn | 1879-2227 | - |
dc.rights.holder | The Author(s) | - |
Appears in Collections: | Dept of Mechanical and Aerospace Engineering Research Papers |
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FullText.pdf | Copyright © 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY license (https://creativecommons.org/licenses/by/4.0/). | 4.08 MB | Adobe PDF | View/Open |
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