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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)
发表期刊MOLECULAR SIMULATION
2018
卷号44期号:12页码:1016-1024
ISSN0892-7022
摘要

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.

关键词Chain Branching Polyethylene (Pe) Mechanical Properties Molecular Dynamics (Md) Simulation Atomic Scale
DOI10.1080/08927022.2018.1471690
收录类别SCI ; EI
语种英语
WOS记录号WOS:000434194300008
关键词[WOS]LOW-DENSITY POLYETHYLENE ; FORCE-FIELD ; IMPACT PROPERTIES ; POLYMER ; LENGTH ; ENTANGLEMENTS ; DEFORMATION ; ANISOTROPY ; INTERFACE ; PROTEINS
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/311007/77504
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. 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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