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 |
ISSN | 0892-7022 |
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 |
DOI | 10.1080/08927022.2018.1471690 |
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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