Oxidation of 2,6-dimethylheptane at low temperature: Kinetic modeling and experimental study
- Authors
- He, Tanjin; Kim, Doohyun; Dillstrom, Tyler; Cai, Kaiyuan; Zhang, Peng; Liu, Changpeng; He, Xin; Wang, Zhi; Violi, Angela
- Issue Date
- 1-Mar-2021
- Publisher
- ELSEVIER SCI LTD
- Keywords
- Ab initio/DFT; Biofuels; Branched hydrocarbon; Low-temperature oxidation; Rapid compression machine
- Citation
- FUEL, v.287
- Journal Title
- FUEL
- Volume
- 287
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/15573
- DOI
- 10.1016/j.fuel.2020.119220
- ISSN
- 0016-2361
- 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.
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Collections - College of Engineering > Department of Mechanical and System Design Engineering > 1. Journal Articles
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