文献类型：期刊文献

英文题名：Initial Mechanism and Kinetics of Diesel Incomplete Combustion: ReaxFF Molecular Dynamics Based on a Multicomponent Fuel Model

作者：Chen, Zhuojun[1];Sun, Weizhen[1];Zhao, Ling[1,2]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Xinjiang Univ, Sch Chem & Chem Engn, Urumqi 830046, Peoples R China

年份：2019

卷号：123

期号：14

起止页码：8512

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20191606804110);WOS:【SCI-EXPANDED(收录号:WOS:000464768600004)】；

基金：This work was supported by the National Natural Science Foundation of China [91434108], the Scientific Research Foundation for the Returned Overseas Chinese Scholars, and the Fundamental Research Funds for the Central Universities (WH1817014).

语种：英文

外文关键词：Diesel engines - Molecular dynamics - Combustion - Ethylene

摘要：This work attempts to investigate the incomplete combustion of a multicomponent fuel model using ReaxFF-MD simulations. The main products of incomplete combustion simulation included H-2, CO, H2O, and CO2. Temperatures produced different effects on different products. At lower temperatures, a larger increasing rate of the number of products was found at a later stage, whereas the increasing rate of the number of products would be diminished over time at higher temperatures. The pressure-dependent simulations indicated that the high pressure could promote the combustion process, especially the production of H-2. The analysis of mechanisms and pathways of the combustion process indicated that the CC bond dissociation dominated the early stage of the combustion mechanism of paraffin, whereas isomerization, H-abstraction, and CC bond formation were observed in other systems. Ethylene (C2H4) was the product of beta-scission of paraffin and naphthene, whereas ethyne (C2H2) was the product of beta-scission of aromatic structures. A huge fluctuation range was observed in the variation trends of OH and CH2, which revealed the high reactivity of these two radicals. Besides, collision was the main reason for the initial formation of coke instead of thermal deposition in the gas phase under extremely high temperatures. This work further suggests that ReaxFF-MD is a promising approach for investigating the combustion behavior of hydrocarbon models at high temperatures.