Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation | |
Liao LJ(廖丽涓); Meng CY(孟昶宇); Huang CG(黄晨光) | |
发表期刊 | MOLECULAR SIMULATION |
2018 | |
卷号 | 44期号:12页码:954-964 |
ISSN | 0892-7022 |
摘要 | In the present study, the thermal decomposition characteristics of polyethylene (PE) in oxygen-free and low oxygen content circumstances were examined by molecular dynamic (MD) simulations at atomic scale using reactive force field (ReaxFF). Temporal evolutions of species were captured reasonably during the processes of thermal decomposition. The effects of oxygen content, temperature and heating rate were also analysed. In addition, the kinetic properties were predicted with reliable parameters. The results show good agreements with the available ones, which illustrate that the species with two carbon atoms are the vast majority of final products. Higher oxygen content and temperature promote the generation of small molecules with carbon atom number less than or equal to 10. In the presence of oxygen, greater activation energy span and reaction order are calculated with lower adjust R-2, which indicates complex reactions according to kinetic analysis. The initial decomposition temperature of PE is proportional to the heating rate owing to heat transfer lag. |
关键词 | Thermal Decomposition Molecular Dynamics Reactive Force Field Polyethylene Oxygen Content |
DOI | 10.1080/08927022.2018.1467011 |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000434194300002 |
关键词[WOS] | LOW-DENSITY POLYETHYLENE ; FORCE-FIELD ; DEGRADATION KINETICS ; POLYMERS ; PYROLYSIS ; REAXFF ; MODEL ; COMBUSTION ; OXIDATION ; PET |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
项目资助者 | National Natural Science Funds of China(11672314) |
论文分区 | Q3 |
力学所作者排名 | 1 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/77505 |
专题 | 流固耦合系统力学重点实验室 |
推荐引用方式 GB/T 7714 | Liao LJ,Meng CY,Huang CG. Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation[J]. MOLECULAR SIMULATION,2018,44,12,:954-964. |
APA | Liao LJ,Meng CY,&Huang CG.(2018).Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation.MOLECULAR SIMULATION,44(12),954-964. |
MLA | Liao LJ,et al."Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation".MOLECULAR SIMULATION 44.12(2018):954-964. |
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