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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)
Source PublicationMOLECULAR SIMULATION
2018
Volume44Issue:12Pages:954-964
ISSN0892-7022
Abstract

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.

KeywordThermal Decomposition Molecular Dynamics Reactive Force Field Polyethylene Oxygen Content
DOI10.1080/08927022.2018.1467011
Indexed BySCI ; EI
Language英语
WOS IDWOS:000434194300002
WOS KeywordLOW-DENSITY POLYETHYLENE ; FORCE-FIELD ; DEGRADATION KINETICS ; POLYMERS ; PYROLYSIS ; REAXFF ; MODEL ; COMBUSTION ; OXIDATION ; PET
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Funds of China(11672314)
ClassificationQ3
Ranking1
Citation statistics
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/77505
Collection流固耦合系统力学重点实验室
Recommended Citation
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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