Oxidation of 2,6-dimethylheptane at low temperature: Kinetic modeling and experimental study
DC Field | Value | Language |
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dc.contributor.author | He, Tanjin | - |
dc.contributor.author | Kim, Doohyun | - |
dc.contributor.author | Dillstrom, Tyler | - |
dc.contributor.author | Cai, Kaiyuan | - |
dc.contributor.author | Zhang, Peng | - |
dc.contributor.author | Liu, Changpeng | - |
dc.contributor.author | He, Xin | - |
dc.contributor.author | Wang, Zhi | - |
dc.contributor.author | Violi, Angela | - |
dc.date.accessioned | 2021-09-02T02:42:19Z | - |
dc.date.available | 2021-09-02T02:42:19Z | - |
dc.date.created | 2021-03-11 | - |
dc.date.issued | 2021-03-01 | - |
dc.identifier.issn | 0016-2361 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/15573 | - |
dc.description.abstract | Branched alkanes represent an important class of compounds in conventional fuels and some bio-derived fuels. This study is dedicated to the investigation of the low-temperature oxidation chemistry of 2,6-dimethylheptane using a combination of experimental and computational methods. All the reactants, transition states, and products in the first oxidation stage, which are crucial to the initiation reactions in the low-temperature reaction chain, were optimized through the B3LYP/CBSB7 level of theory and a kinetic mechanism that included the new reaction pathways was assembled. Ignition delay time measurements were carried out in a rapid compression machine and the results were compared with modeling predictions. The kinetic mechanism is able to capture both the first and total ignition delay times with a root-mean-square deviation of 39.6%. In addition, sensitivity analysis is performed to quantify the impact of newly developed chemistry of 2,6-dimethylheptane on ignition delay time. Rate parameters found in this study may be applicable to other branched alkanes with similar molecular structure. | - |
dc.publisher | ELSEVIER SCI LTD | - |
dc.title | Oxidation of 2,6-dimethylheptane at low temperature: Kinetic modeling and experimental study | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Kim, Doohyun | - |
dc.identifier.doi | 10.1016/j.fuel.2020.119220 | - |
dc.identifier.scopusid | 2-s2.0-85095946747 | - |
dc.identifier.wosid | 000604281400001 | - |
dc.identifier.bibliographicCitation | FUEL, v.287 | - |
dc.relation.isPartOf | FUEL | - |
dc.citation.title | FUEL | - |
dc.citation.volume | 287 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Energy & Fuels | - |
dc.relation.journalResearchArea | Engineering | - |
dc.relation.journalWebOfScienceCategory | Energy & Fuels | - |
dc.relation.journalWebOfScienceCategory | Engineering, Chemical | - |
dc.subject.keywordPlus | SURROGATE MIXTURE MODEL | - |
dc.subject.keywordPlus | THERMOPHYSICAL PROPERTIES | - |
dc.subject.keywordPlus | THERMODYNAMIC PROPERTIES | - |
dc.subject.keywordPlus | IGNITION DELAY | - |
dc.subject.keywordPlus | JET FUELS | - |
dc.subject.keywordPlus | AUTOIGNITION | - |
dc.subject.keywordPlus | HYDROCARBON | - |
dc.subject.keywordPlus | COMBUSTION | - |
dc.subject.keywordPlus | ISOOCTANE | - |
dc.subject.keywordPlus | OCTANE | - |
dc.subject.keywordAuthor | Ab initio/DFT | - |
dc.subject.keywordAuthor | Biofuels | - |
dc.subject.keywordAuthor | Branched hydrocarbon | - |
dc.subject.keywordAuthor | Low-temperature oxidation | - |
dc.subject.keywordAuthor | Rapid compression machine | - |
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