Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics

doi:10.1016/j.polymdegradstab.2014.03.022

CORC > 化学研究所 > 中国科学院化学研究所

	Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics
	Liu, Xiaolong 1,2; Li, Xiaoxia 1; Liu, Jian 1,2; Wang, Ze 1; Kong, Bin 3; Gong, Xiaomin 1; Yang, Xiaozhen 3; Lin, Weigang 1; Guo, Li 1
刊名	POLYMER DEGRADATION AND STABILITY
	2014-06-01
卷号	104 页码:62-70
关键词	Reaxff Md Hdpe Pyrolysis Chemical Reaction Mechanism Reactive Molecular Dynamics Varmd
ISSN号	0141-3910
DOI	10.1016/j.polymdegradstab.2014.03.022
英文摘要	PE pyrolysis is considered as an important process for converting plastic solid waste into fuel or other valuable chemicals to alleviate the environmental burdens. A computational approach can be of help for fully understanding the mechanisms and reaction pathways during PE pyrolysis in various industrial applications. In this paper, ReaxFF molecular dynamics was for the first time applied in simulating the pyrolysis of a High Density Polyethylene (HDPE) model system with 7216 atoms. Detailed reaction mechanisms and generation pathways of primary gas molecules were obtained by further analysis of the trajectories within a total of 250 ps simulation in NVT ensemble at 2000-3000 K using a newly created program, VARMD. The product profile and primary gas products evolution tendencies with temperature agree reasonably with the observations in Py-GC/MS experiments and literature data. The overall kinetics of similar to C31 were analyzed and used to predict the reaction time for 90% weight loss of HDPE thermolysis that falls in around the reported time observed experimentally in the literatures. The reaction mechanisms based on the detailed reactions from the simulation trajectories are in broad agreement with what reported in literatures. The work presented here validates that ReaxFF MD is a promising method to help building a systematic understanding of the detailed chemical reactions in pyrolytic process for polymers. (C) 2014 Elsevier Ltd. All rights reserved.
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000336355000009
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/53035]
专题	中国科学院化学研究所
通讯作者	Li, Xiaoxia
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Chem, Polymer Phys & Chem Lab, Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Liu, Xiaolong,Li, Xiaoxia,Liu, Jian,et al. Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics[J]. POLYMER DEGRADATION AND STABILITY,2014,104:62-70.
APA	Liu, Xiaolong.,Li, Xiaoxia.,Liu, Jian.,Wang, Ze.,Kong, Bin.,...&Guo, Li.(2014).Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics.POLYMER DEGRADATION AND STABILITY,104,62-70.
MLA	Liu, Xiaolong,et al."Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics".POLYMER DEGRADATION AND STABILITY 104(2014):62-70.