Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics
文献类型：期刊论文
| 作者 | Liu, Xiaolong1,2; Li, Xiaoxia1; Liu, Jian1,2; Wang, Ze1; Kong, Bin3; Gong, Xiaomin1; Yang, Xiaozhen3; Lin, Weigang1; Guo, Li1 |
| 刊名 | POLYMER DEGRADATION AND STABILITY
 |
| 出版日期 | 2014-06-01 |
| 卷号 | 104期号:1页码:62-70 |
| 关键词 | ReaxFF MD HDPE pyrolysis Chemical reaction mechanism Reactive molecular dynamics VARMD |
| ISSN号 | 0141-3910 |
| 其他题名 | Polym. Degrad. Stabil. |
| 中文摘要 | 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. |
| 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Polymer Science |
| 研究领域[WOS] | Polymer Science |
| 关键词[WOS] | FORCE-FIELD ; REAXFF ; BED ; HYDROCARBONS ; SIMULATIONS ; COMBUSTION ; MECHANISM ; KINETICS ; LDPE |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000336355000009 |
| 公开日期 | 2014-08-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/10943]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 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(1):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(1),62-70. |
| MLA | Liu, Xiaolong,et al."Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics".POLYMER DEGRADATION AND STABILITY 104.1(2014):62-70. |
入库方式： OAI收割
来源：过程工程研究所
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