CAS OpenIR  > 多相复杂系统国家重点实验室
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
Source PublicationENERGY & FUELS
ISSN0887-0624
Volume31Issue:2Pages:1608-1619
Abstract

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.

SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/acs.energyfuels.6b02508
Indexed BySCI
Language英语
WOS KeywordCombustion Characteristics ; Fast Pyrolysis ; Reaxff ; Kinetics ; Biomass ; Model ; Degradation ; Radicals ; Catechol ; Product
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(91641102 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A004) ; 21373227 ; 91434105)
WOS IDWOS:000394560900059
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22083
Collection多相复杂系统国家重点实验室
Affiliation1.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
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Initial Reaction Mec(5560KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Xiaolong]'s Articles
[Li, Xiaoxia]'s Articles
[Nie, Fengguang]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Xiaolong]'s Articles
[Li, Xiaoxia]'s Articles
[Nie, Fengguang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Xiaolong]'s Articles
[Li, Xiaoxia]'s Articles
[Nie, Fengguang]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.