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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
ISSN0892-7022
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
DOI10.1080/08927022.2018.1467011
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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