Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation | |
Liao LJ(廖丽涓)![]() ![]() | |
Source Publication | MOLECULAR SIMULATION
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2018 | |
Volume | 44Issue:12Pages:1016-1024 |
ISSN | 0892-7022 |
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. |
Keyword | Chain Branching Polyethylene (Pe) Mechanical Properties Molecular Dynamics (Md) Simulation Atomic Scale |
DOI | 10.1080/08927022.2018.1471690 |
Indexed By | SCI ; EI |
Language | 英语 |
WOS ID | WOS:000434194300008 |
WOS Keyword | LOW-DENSITY POLYETHYLENE ; FORCE-FIELD ; IMPACT PROPERTIES ; POLYMER ; LENGTH ; ENTANGLEMENTS ; DEFORMATION ; ANISOTROPY ; INTERFACE ; PROTEINS |
WOS Research Area | Chemistry ; Physics |
WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
Funding Organization | National Natural Science Funds of China(11672314) |
Classification | Q3 |
Ranking | 1 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://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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