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Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation
Batuer, Adili1; Chen, Dezhen1; He, Xingchu1; Huang, Zhen2
2021-02-01
发表期刊CHEMICAL ENGINEERING JOURNAL
ISSN1385-8947
卷号405页码:13
通讯作者Chen, Dezhen(chendezhen@tongji.edu.cn) ; Huang, Zhen(huangzhen@ms.giec.ac.cn)
摘要To understand the influence of volatile removal ratio from the system on pyrolysis characteristics of cotton, a simulation model was proposed by performing both non-isothermal and isothermal simulations using ReaxFF molecular dynamics. Thermogravimetric-Fourier transform infrared (TG-FTIR) was used to study the overall evolution behaviors of volatile from cotton pyrolysis as a reference to simulation results. In non-isothermal simulations, volatile was remained inside the simulation unit during the entire process, while in isothermal simulations a portion of volatile was removed from the simulation unit before starting next simulation at a higher temperature. Results showed that although the non-isothermal simulation method can predict a TG curve similar to the one obtained from the experiment and can reveal the initial evolution behaviors of the volatile, but the atomic contents of chars were unpractical. In isothermal simulations, 100, 80, 60 and 30 % volatile removal ratios (VRR) were employed to resemble the different extent of secondary reactions that volatiles undergo in practical pyrolysis. It was found that contents of aldehydes and C-H were mostly influenced by VRR; and simulations with higher VRR produced chars with lower O and H contents, being close to the practical chars. Simulations with 80, 100 % of VRR had a higher probability to match the reality.
关键词Waste cotton ReaxFF-MD TG-FTIR Pyrolysis Volatile evolution Volatile removal ratio
DOI10.1016/j.cej.2020.126633
收录类别SCI
语种英语
资助项目National Natural Science Foundation of China[51776141]
WOS研究方向Engineering
项目资助者National Natural Science Foundation of China
WOS类目Engineering, Environmental ; Engineering, Chemical
WOS记录号WOS:000623319400001
出版者ELSEVIER SCIENCE SA
引用统计
被引频次:34[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/32746
专题中国科学院广州能源研究所
通讯作者Chen, Dezhen; Huang, Zhen
作者单位1.Tongji Univ, Thermal & Environm Engn Inst, Sch Mech Engn, 1239 Siping Rd, Shanghai 200092, Peoples R China
2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy, Guangzhou 510640, Peoples R China
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GB/T 7714
Batuer, Adili,Chen, Dezhen,He, Xingchu,et al. Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation[J]. CHEMICAL ENGINEERING JOURNAL,2021,405:13.
APA Batuer, Adili,Chen, Dezhen,He, Xingchu,&Huang, Zhen.(2021).Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation.CHEMICAL ENGINEERING JOURNAL,405,13.
MLA Batuer, Adili,et al."Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation".CHEMICAL ENGINEERING JOURNAL 405(2021):13.
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