文献类型：期刊文献

英文题名：Combustion of Fuel JP8-1: Mechanism and Reaction Kinetics Based on ReaxFF MD

作者：Liu, Yang[1,2];Wei, Xin[1];Sun, Weizhen[1];Zhao, Ling[1,2]

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

年份：2021

卷号：60

期号：41

起止页码：14674

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20214311059405);WOS:【SCI-EXPANDED(收录号:WOS:000710928400004)】；

基金：The financial support by the National Natural Science Foundation of China (91434108) and the Shanghai Excellent Technical Leaders Program (14xd1425500) is gratefully acknowledged. The authors also would like to acknowledge Professor Adri C. T. van Duin from Pennsylvania State University for providing CHO element force field parameters.

语种：英文

外文关键词：Free radical reactions - Fuels - Paraffins - Quantum chemistry - Reaction kinetics - Free radicals - Ethylene - Chemical bonds - Dehydrogenation - Kinetics

摘要：The mechanism and kinetics of combustion of jet fuel (JP8-1) were investigated using ReaxFF MD. The main components of the JP8-1 model included n-dodecane, n-tetradecane, isooctane, methylcyclohexane, m-xylene, and tetralin. The combustion product distribution obtained was in good agreement with the experimental data and quantum chemistry (QC) calculations. The combustion reactions of JP8-1 involve C-C bond cleavages, dehydrogenation, and oxidation, and the C-C bond dissociation dominates in the early stage of combustion. For normal paraffin, the length of molecular chains is reduced with continuous production of ethylene. For branched paraffins, cycloparaffins, and aromatics, the C-C bond cleavage and dehydrogenation have a major stake. The center dot OH and center dot OOH radicals oxidize six-component reactants and play an important role in subsequent free radical chain reactions. The ring-opening reactions of monocyclic aromatics easily produce diene radicals and alkynes, which are considered as standard kinetic reactions of JP8-1 combustion. The unsaturated three-, five- and six-membered rings are possible coke precursors. Hopefully, the mechanism and kinetic information obtained in this work would improve the understanding of JP8-1 fuel combustion and provide insights into the design and applications of new surrogates.