Initial Reaction Mechanism of Bio-oil High-Temperature Oxidation Simulated with Reactive Force Field Molecular Dynamics
文献类型：期刊论文
| 作者 | Liu, Xiaolong1,2; Li, Xiaoxia1,2; Nie, Fengguang1; Guo, Li1,2 |
| 刊名 | ENERGY & FUELS
 |
| 出版日期 | 2017-02-01 |
| 卷号 | 31期号:2页码:1608-1619 |
| ISSN号 | 0887-0624 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Energy & Fuels ; Engineering, Chemical |
| 研究领域[WOS] | Energy & Fuels ; Engineering |
| 关键词[WOS] | COMBUSTION CHARACTERISTICS ; FAST PYROLYSIS ; REAXFF ; KINETICS ; BIOMASS ; MODEL ; DEGRADATION ; RADICALS ; CATECHOL ; PRODUCT |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000394560900059 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/22083]  |
| 专题 | 过程工程研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：过程工程研究所
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