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

雷亚克夫 高密度聚乙烯 分子动力学 热解 聚乙烯 材料科学 热解炭 工作(物理) 化学动力学 聚合物 热力学 动力学 化学 计算化学 有机化学 复合材料 物理 原子间势 量子力学
作者
Xiaolong Liu,Xiaoxia Li,Jian Liu,Ze Wang,Bin Kong,Xiaomin Gong,Xiaozhen Yang,Weigang Lin,Li Guo
出处
期刊:Polymer Degradation and Stability [Elsevier]
卷期号:104: 62-70 被引量:137
标识
DOI:10.1016/j.polymdegradstab.2014.03.022
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 ∼ 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.

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
大幅提高文件上传限制,最高150M (2024-4-1)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
万能图书馆应助Mineme采纳,获得10
刚刚
JamesPei应助rgsrgrs采纳,获得10
刚刚
1秒前
梁三柏发布了新的文献求助10
2秒前
Hollow发布了新的文献求助10
2秒前
酷波er应助帅的扣卡采纳,获得10
3秒前
draven007发布了新的文献求助10
3秒前
4秒前
金刚经应助adei采纳,获得10
5秒前
5秒前
JERRY完成签到,获得积分10
5秒前
5秒前
6秒前
Owen应助超级白昼采纳,获得10
6秒前
脸就是黑啊完成签到,获得积分10
8秒前
Hollow完成签到,获得积分10
9秒前
9秒前
棕榈完成签到,获得积分10
9秒前
小机灵发布了新的文献求助10
10秒前
独特的土豆完成签到,获得积分10
10秒前
10秒前
Jasper应助牛与马采纳,获得10
10秒前
Animagus发布了新的文献求助10
10秒前
11秒前
123发布了新的文献求助10
11秒前
12秒前
热心市民王先生完成签到,获得积分20
13秒前
棕榈发布了新的文献求助10
14秒前
14秒前
stuffmatter应助dake采纳,获得10
15秒前
linyalala发布了新的文献求助10
15秒前
我是老大应助刘官昊采纳,获得20
16秒前
Lalala发布了新的文献求助10
18秒前
Joyce完成签到,获得积分10
19秒前
cx330完成签到 ,获得积分10
19秒前
20秒前
Lucas应助水豚采纳,获得50
20秒前
8R60d8应助jijijibibibi采纳,获得30
22秒前
顾矜应助bliss采纳,获得10
22秒前
Owen应助linyalala采纳,获得10
23秒前
高分求助中
Spray / Wall-interaction Modelling by Dimensionless Data Analysis 2000
ALA生合成不全マウスでの糖代謝異常の分子機構解析 520
Mathematics and Finite Element Discretizations of Incompressible Navier—Stokes Flows 500
A new species of Coccus (Homoptera: Coccoidea) from Malawi 500
2-Acetyl-1-pyrroline: an important aroma component of cooked rice 500
A real-time energy management strategy based on fuzzy control and ECMS for PHEVs 400
Handbook on People's China (1957) 400
热门求助领域 (近24小时)
化学 医学 生物 材料科学 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 基因 遗传学 催化作用 物理化学 免疫学 量子力学 细胞生物学
热门帖子
关注 科研通微信公众号,转发送积分 3189221
求助须知:如何正确求助?哪些是违规求助? 2838662
关于积分的说明 8020607
捐赠科研通 2501498
什么是DOI,文献DOI怎么找? 1335586
科研通“疑难数据库(出版商)”最低求助积分说明 637661
邀请新用户注册赠送积分活动 605706