Effects of grafting oxygen atoms on the tribological properties of graphene: Molecular dynamics simulation and experimental analysis

2020 ◽  
Vol 528 ◽  
pp. 147045
Author(s):  
Rui Yuan ◽  
Pei Li ◽  
Lei Chen ◽  
Jing Yuan ◽  
Benhua Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
Dynamics Simulation ◽  
Oxygen Atoms

scholarly journals Improving productivity while managing extensive molecular dynamics simulation data

2018 ◽  
Author(s):  
Avimanyu Bandyopadhyay
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Experimental Analysis ◽  
Dynamics Simulation ◽  
Limited Resources ◽  
Simulation Data ◽  
New Approach ◽  
Extensive Data ◽  
Dynamics Simulations

This paper discusses the difficulties experienced by bioinformaticians while working with extensive data generated from extended molecular dynamics simulations. For better experimental analysis, it often becomes crucial to conduct simulations up to extended periods of time. When with limited resources, running a complete simulation up to a desired length of time can become quite difficult to be performed at one go. So, a new approach is proposed to simplify handling such data for better productivity.

scholarly journals Mechanical and Tribological Properties of Nitrile Rubber Reinforced by SiO2: Molecular Dynamics Simulation  Mechanical and Tribological Properties of Nitrile Rubber Reinforced by SiO2: Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Xueshen Liu ◽  
Xincong Zhou ◽  
Fuming Kuang ◽  
Houxiu Zuo ◽  
Jian Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tribological Properties ◽  
Friction Stress ◽  
Nitrile Rubber ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Fractional Free Volume ◽  
Mechanical And Tribological Properties ◽  
Molecular Scale

Abstract This paper investigated the mechanism of enhancing the mechanical and tribological properties of nitrile rubber (NBR) with SiO 2 on the molecular scale. Molecular dynamics (MD) simulations were performed on molecular structure models of pure NBR, NBR/SiO 2 and three-layer friction pairs. The results showed that the hydrogen bonds and interfacial interaction between SiO 2 and NBR molecular chains decreased the fractional free volume of NBR nanocomposites, and increased the shear modulus of NBR by 25% compared with that of pure NBR. During the friction process, SiO 2 decreased the radius of gyration of NBR molecular chains and effectively lowered the peak atomic velocity, the peak temperature and the peak friction stress at the interface between NBR and copper atoms. The average friction stress on NBR/SiO 2 was 34% lower than that on NBR, which meant the tribological properties of NBR were significantly improved by SiO 2 . The mechanism of SiO 2 reinforcing NBR on a molecular scale can lay a theoretical foundation for the design of water-lubricated rubber bearings.

Investigation of PTFE Tribological Properties Using Molecular Dynamics Simulation

2019 ◽  
Vol 67 (1) ◽  
Author(s):  
Deng Pan ◽  
Bingli Fan ◽  
Xiaowen Qi ◽  
Yulin Yang ◽  
Xiuhong Hao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tribological Properties ◽  
Dynamics Simulation

scholarly journals Improving productivity while managing extensive molecular dynamics simulation data

2018 ◽  
Author(s):  
Avimanyu Bandyopadhyay
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Experimental Analysis ◽  
Dynamics Simulation ◽  
Limited Resources ◽  
Simulation Data ◽  
New Approach ◽  
Extensive Data ◽  
Dynamics Simulations

This paper discusses the difficulties experienced by bioinformaticians while working with extensive data generated from extended molecular dynamics simulations. For better experimental analysis, it often becomes crucial to conduct simulations up to extended periods of time. When with limited resources, running a complete simulation up to a desired length of time can become quite difficult to be performed at one go. So, a new approach is proposed to simplify handling such data for better productivity.

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