Molecular dynamics simulation of microscopic friction mechanisms of amorphous polyethylene

Soft Matter ◽  
2019 ◽  
Vol 15 (43) ◽  
pp. 8827-8839 ◽  
Author(s):  
Shengpeng Zhan ◽  
Haiping Xu ◽  
Haitao Duan ◽  
Lin Pan ◽  
Dan Jia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Method ◽  
Molecular Simulation ◽  
Friction And Wear ◽  
Friction Mechanisms ◽  
Dynamics Simulation ◽  
Simulation Technology ◽  
Microscopic Mechanism

Determining the nature of microscopic mechanism of friction and wear by experimental method is a challenge. Molecular simulation technology is an effective method for exploring microscopic friction mechanisms of polymers.

Molecular-level insight of hindered phenol AO-70/nitrile-butadiene rubber damping composites through a combination of a molecular dynamics simulation and experimental method

RSC Advances ◽  
2016 ◽  
Vol 6 (89) ◽  
pp. 85994-86005 ◽  
Author(s):  
Xiuying Zhao ◽  
Geng Zhang ◽  
Feng Lu ◽  
Liqun Zhang ◽  
Sizhu Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Method ◽  
Molecular Level ◽  
Dynamics Simulation ◽  
Butadiene Rubber ◽  
Damping Properties ◽  
Nitrile Butadiene Rubber ◽  
Hindered Phenol

The damping properties of AO-70/NBR composites get a noteworthy increase with the introduction of AO-70—max tan δincreased by 66.9%.

Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium

2020 ◽  
pp. 135065012094507
Author(s):  
Kehao Zhu ◽  
Xiaoyu Zhang ◽  
Xinlu Yuan ◽  
Gen Li ◽  
Pingdi Ren
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulation ◽  
Friction And Wear ◽  
Atomic Displacement ◽  
Dynamics Simulation ◽  
Friction Forces ◽  
Grain Sizes ◽  
Crystalline Substrate ◽  
Boundary Rotation

In this study, molecular dynamics simulation was conducted to investigate the frictional behaviors between diamond tool and zirconium (Zr) substrates at the nanoscale. The effects of grain size on friction and wear were discussed under different sliding velocities. The simulation results showed that the friction forces had similar variation tendencies under different sliding velocities. Besides, the friction responses were stronger at high sliding velocities because of the atomic adhesion while the ploughing effect was more obvious at slower sliding velocity. Moreover, both the friction forces and the wear amounts increased with the decrease in the average grain sizes of the substrates. To explain this phenomenon, the internal mechanism was investigated by using the dislocation extract algorithm and the atomic displacement analyses. The results showed that the [0001]-oriented single crystalline substrate was prone to form continuous dislocation structures moving tangentially along the sliding direction due to the characteristic of Zr's slip systems, whereas grain boundaries conducted the deformation further into the polycrystalline substrates, increasing the contact areas and causing atomic accumulation in front, both resulted in stronger friction responses and wear. Accordingly, with the decrease in average grain sizes, the substrates experienced more severe subsurface damage and the deformation mechanism of nanocrystalline Zr had evolved from dislocation emission to grain boundary rotation and sliding.

Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

2016 ◽  
Vol 4 (46) ◽  
pp. 7441-7451 ◽  
Author(s):  
Mina Mahdavi ◽  
Farzin Rahmani ◽  
Sasan Nouranian
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulation ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Drug Adsorption ◽  
Ph Dependent

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

A study on the relationship between polycarbonate microstructure and performance as determined by a combined experimental and molecular dynamics simulation method

e-Polymers ◽  
2014 ◽  
Vol 14 (6) ◽  
pp. 407-415 ◽  
Author(s):  
Xiujuan Wang ◽  
Xiuting Zheng ◽  
Meng Song ◽  
Sizhu Wu
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Molecular Simulation ◽  
Degradation Kinetics ◽  
Dynamics Simulation ◽  
Thermal Degradation Kinetics ◽  
Polar Group ◽  
Flow Activation Energy

AbstractThe influence of the microstructure of polycarbonate (PC) on performance was systematically investigated by both experimental method and molecular simulation. Yield stress, impact strength, molecular weight, and transmittance were used to distinguish the degradation processes between different PCs, and thermal degradation kinetics was studied to obtain the activation energy. At the molecular level, through 13C nuclear magnetic resonance (NMR) spectroscopy, it was observed that PCs have a more polar group of benzene rings, resulting in the high density, dielectric constant, and tensile modulus. Meanwhile, molecular dynamics (MD) simulation was employed under a polymer consistent force field force field. Specific volume and mechanical property were analyzed to investigate the thermodynamic property. The molecular dynamics simulation and experimental results on half decomposition temperature (T1/2), refraction index, flow activation energy, average density, cohesive energy density, glass transition temperature (Tg), and elastic modulus had good agreement. Therefore, it was indicated that the molecular simulation could successfully study the characteristics and properties. The fundamental studies would be expected to supply useful information for designing materials and optimizing processing technology.

scholarly journals A combined molecular dynamics simulation and experimental method to study the compatibility between elastomers and resins

RSC Advances ◽  
2018 ◽  
Vol 8 (26) ◽  
pp. 14401-14413 ◽  
Author(s):  
Yishuo Guo ◽  
Jun Liu ◽  
Yonglai Lu ◽  
Dong Dong ◽  
Wenfang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Method ◽  
Bond Energy ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Unit Level ◽  
Chain Unit ◽  
Chain Level

Chain/unit level non-bond energy can predict chain/chain level compatibility through MD simulation.

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