Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation

doi:10.1016/j.cej.2020.126633

	Simulation methods of cotton pyrolysis based on ReaxFF and the in fl uence of volatile removal ratio on volatile evolution and char formation
	Batuer, Adili 1; Chen, Dezhen 1; He, Xingchu 1; Huang, Zhen 2
刊名	CHEMICAL ENGINEERING JOURNAL
	2021-02-01
卷号	405 页码:13
关键词	Waste cotton ReaxFF-MD TG-FTIR Pyrolysis Volatile evolution Volatile removal ratio
ISSN号	1385-8947
DOI	10.1016/j.cej.2020.126633
通讯作者	Chen, Dezhen(chendezhen@tongji.edu.cn) ; Huang, Zhen(huangzhen@ms.giec.ac.cn)
英文摘要	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.
资助项目	National Natural Science Foundation of China[51776141]
WOS研究方向	Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000623319400001
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/32745]
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
推荐引用方式 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.