IMECH-IR  > 流固耦合系统力学重点实验室
Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation
Liao LJ(廖丽涓); Meng CY(孟昶宇); Huang CG(黄晨光)
Source PublicationMOLECULAR SIMULATION
2018
Volume44Issue:12Pages:1016-1024
ISSN0892-7022
Abstract

The effects of length and content of chain branching on the mechanical properties of polyethylene (PE) in atomic scale were examined by molecular dynamics (MD) simulations. Methyl-, ethyl- and butyl-groups were adopted as branched chains to distribute along PE backbones. Plastic flow deformation was captured by providing a uniaxial tensile loading at a given strain rate, which shows the characteristic of rate dependence. Current results are in reasonable agreements with existing experimental data. The statistical results show that the longer length of chain branching induces lower equilibrium density and higher yield strength of branched PE. In addition, higher content of chain branching brings higher equilibrium density and lower yield strength of branched PE. It is assumed that the distribution of dihedral angles influences the deformation of PE definitely. The non-bond interactions contribute to the load-bearing capacity of PE largely. Branched PE shows big differences on mechanical behaviours comparing with the linear one. Chain branching distribution also greatly affects the performance of PE, which needs a further discussion.

KeywordChain Branching Polyethylene (Pe) Mechanical Properties Molecular Dynamics (Md) Simulation Atomic Scale
DOI10.1080/08927022.2018.1471690
Indexed BySCI ; EI
Language英语
WOS IDWOS:000434194300008
WOS KeywordLOW-DENSITY POLYETHYLENE ; FORCE-FIELD ; IMPACT PROPERTIES ; POLYMER ; LENGTH ; ENTANGLEMENTS ; DEFORMATION ; ANISOTROPY ; INTERFACE ; PROTEINS
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/311007/77504
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. Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation[J]. MOLECULAR SIMULATION,2018,44(12):1016-1024.
APA Liao LJ,Meng CY,&Huang CG.(2018).Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation.MOLECULAR SIMULATION,44(12),1016-1024.
MLA Liao LJ,et al."Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation".MOLECULAR SIMULATION 44.12(2018):1016-1024.
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