Journal article
Oxidation of 2,6-dimethylheptane at low temperature: Kinetic modeling and experimental study
Fuel (Guildford), Vol.287, p.1
03/01/2021
Handle:
https://hdl.handle.net/2376/120057
Appears in Aviation Sustainability Center (ASCENT)
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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Details
- Title
- Oxidation of 2,6-dimethylheptane at low temperature: Kinetic modeling and experimental study
- Creators
- Tanjin He - Tsinghua UniversityDoohyun Kim - Hongik UniversityTyler Dillstrom - University of Michigan–Ann ArborKaiyuan Cai - Tsinghua UniversityPeng Zhang - Center for Combustion Energy, Tsinghua University, Beijing 100084, ChinaChangpeng Liu - Powertrain Engineering R&D Institute, Chongqing Changan Automotive Co. Ltd. No. 226, Liangjiang Road, Yuzui Town, Jiangbei District, Chongqing, ChinaXin He - Tsinghua UniversityZhi Wang - State Key Laboratory of Automotive Safety and Energy, Tsinghua University, Beijing 100084, ChinaAngela Violi - University of Michigan–Ann Arbor
- Publication Details
- Fuel (Guildford), Vol.287, p.1
- Academic Unit
- Aviation Sustainability Center (ASCENT); Emissions
- Publisher
- Elsevier Ltd
- Grants
- 13-C-AJFE-GIT-067, Federal Aviation Administration (United States, Washington) - FAA
- Identifiers
- 99900621885401842
- Language
- English
- Resource Type
- Journal article