scholarly journals Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation

2018 ◽  
Vol 44 (12) ◽  
pp. 1016-1024 ◽  
Author(s):  
Lijuan Liao ◽  
Chenguang Huang ◽  
Changyu Meng
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Chain Branching

scholarly journals Molecular Dynamics Simulation on Creep Mechanism of Nanocrystalline Cu-Ni Alloy

2021 ◽  
Vol 18 (1) ◽  
pp. 67
Author(s):  
Kasum Kasum ◽  
Fajar Mulyana ◽  
Mohamad Zaenudin ◽  
Adhes Gamayel ◽  
M. N. Mohammed
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulation ◽  
Creep Mechanism ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Ni Alloy ◽  
Higher Temperature ◽  
Temperature And Pressure

Creep mechanism is an essential mechanism for material when subjected to a high temperature and high pressure. It shows material ability during an extreme application to maintain its structure and properties, especially high pressure and temperature. This test is already done experimentally in many materials such as metallic alloys, various stainless steel, and composites. However, understanding the creep mechanism at the atomic level is challenging due to the instruments  limitation. Still, the improvement of mechanical properties is expected can be done in such a group. In this work, the creep mechanism of the nanocrystalline Cu-Ni alloy is demonstrated in terms of molecular dynamics simulation. The result shows a significant impact on both temperature and pressure. The deformation supports the mechanisms as a result of the grain boundary diffusion. Quantitative analysis shows a more substantial difference in creep-rate at a higher temperature and pressure parameters. This study has successfully demonstrated the mechanism of creep at the atomic scale and may be used for improving the mechanical properties of the material.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

scholarly journals Comparative Studies on Water Self-Diffusivity Confined in Graphene Nanogap: Molecular Dynamics Simulation

2016 ◽  
Author(s):  
Mohammad Moulod ◽  
Gisuk Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Surface Energy ◽  
Water Transport ◽  
Surface Interactions ◽  
Bulk Water ◽  
Water Desalination ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Interatomic Potentials

Fundamental understanding of the water in graphene is crucial to optimally design and operate the sustainable energy, water desalination, and bio-medical systems. A numerous atomic-scale studies have been reported, primarily articulating the surface interactions (interatomic potentials) between the water and graphene. However, a systematic comparative study among the various interatomic potentials is rare, especially for the water transport confined in the graphene nanostructure. In this study, the effects of different interatomic potentials and gap sizes on water self-diffusivity are investigated using the molecular dynamics simulation at T = 300 K. The water is confined in the rigid graphene nanogap with the various gap sizes Lz = 0.7 to 4.17 nm, using SPC/E and TIP3P water models. The water self-diffusivity is calculated using the mean squared displacement approach. It is found that the water self-diffusivity in the confined region is lower than that of the bulk water, and it decreases as the gap size decreases and the surface energy increases. Also, the water self-diffusivity nearly linearly decreases with the increasing surface energy to reach the bulk water self-diffusivity at zero surface energy. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

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