scholarly journals Molecular dynamics simulation for the quantitative prediction of experimental tensile strength of a polymer material

2020 ◽  
Vol 2 ◽  
pp. 100041
Author(s):  
Jun Koyanagi ◽  
Naohiro Takase ◽  
Kazuki Mori ◽  
Takenobu Sakai
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulation ◽  
Polymer Material ◽  
Dynamics Simulation ◽  
Quantitative Prediction

scholarly journals Quantitative prediction of the position and orientation for an octahedral nanoparticle at liquid/liquid interfaces

Nanoscale ◽  
2017 ◽  
Vol 9 (31) ◽  
pp. 11239-11248 ◽  
Author(s):  
Wenxiong Shi ◽  
Yih Hong Lee ◽  
Xing Yi Ling ◽  
Shuzhou Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Theoretical Prediction ◽  
Dynamics Simulation ◽  
Quantitative Prediction ◽  
Water Interface ◽  
Liquid Interfaces ◽  
Simulation Results ◽  
Position And Orientation

The agreement of molecular dynamics simulation results and our theoretical prediction of Ag octahedral nanoparticles at a hexane/water interface.

Tensile Properties of Carbon Nanoring Linked Graphene Sheets: A Molecular Dynamics Investigation

2018 ◽  
Vol 913 ◽  
pp. 607-613 ◽  
Author(s):  
Gang Shi ◽  
Yong Lyu He ◽  
Jian Wei Zhang ◽  
Da Zhi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulation ◽  
Physical Properties ◽  
Tensile Properties ◽  
Fracture Mechanism ◽  
Hybrid Structure ◽  
Dynamics Simulation ◽  
Graphene Sheets ◽  
Novel Material

The effects of CNR diameter and CNR number on tensile properties of the CNR-graphene hybrid structure (CGHS) were studied by molecular dynamics simulation in this paper. Results show that interactions between adjacent graphene sheets are significantly strengthened by the cross-linked CNRs. For CGHSs, the maximum strength is ~64.0 GPa and the maximum Young’s modulus strength is ~763 GPa. When the diameter of CNRs is large or the CNR linkers are dense, the tensile strength of CGHSs reached the maximum and the fracture mechanism of CGHSs changed from CNR-graphene junction fracture to graphene sheet fracture. Present work should serve as guide to experiments concerning physical properties of this novel material.

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