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Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics
Liu, Xiaolong1,2; Li, Xiaoxia1,2; Nie, Fengguang1; Guo, Li1,2
2017-02-01
发表期刊ENERGY & FUELS
ISSN0887-0624
卷号31期号:2页码:1608-1619
摘要The high-temperature reaction pathways of bio-oil oxidation were investigated by simulations of a 24-component bio-oil model using reactive force field (ReaxFF) molecular dynamics. Evolution profiles of fuel, O-2, and major products, including radicals, with time and temperature during the initial stage of bio-oil oxidation were obtained. Major products generated during the simulations are consistent with observations reported in the literature. A kinetic model obtained from the simulated bio-oil oxidation is able to, predict a long-time evolution trend of fuel consumption. Reaction networks of five representative components of the bio-oil model were revealed. The bio-oil oxidation is initiated by a series of homolysis and H-abstraction reactions and then propagation reactions involving H-shift, H-abstraction, and beta-scission reactions. Oxidation of the unsaturated C-C bond, ring reduction of the phenolic radical, and abscission of the -CO structure (decarbonylation) appear frequently. Reaction pathways obtained from the comprehensive observations of simulation results employing VARxMD are in broad agreement with the literature. This work demonstrated a methodology that ReaxFF molecular dynamic simulations combined with the capability of VARxIVID for reaction analysis can provide useful insights into the reaction pathway of bio-oil combustion.
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1021/acs.energyfuels.6b02508
收录类别SCI
语种英语
关键词[WOS]COMBUSTION CHARACTERISTICS ; FAST PYROLYSIS ; REAXFF ; KINETICS ; BIOMASS ; MODEL ; DEGRADATION ; RADICALS ; CATECHOL ; PRODUCT
WOS研究方向Energy & Fuels ; Engineering
WOS类目Energy & Fuels ; Engineering, Chemical
项目资助者National Natural Science Foundation of China(91641102 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A004) ; 21373227 ; 91434105)
WOS记录号WOS:000394560900059
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22083
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Liu, Xiaolong,Li, Xiaoxia,Nie, Fengguang,et al. Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics[J]. ENERGY & FUELS,2017,31(2):1608-1619.
APA Liu, Xiaolong,Li, Xiaoxia,Nie, Fengguang,&Guo, Li.(2017).Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics.ENERGY & FUELS,31(2),1608-1619.
MLA Liu, Xiaolong,et al."Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics".ENERGY & FUELS 31.2(2017):1608-1619.
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