scholarly journals A Molecular Dynamics Simulation of Fracture in Nanocrystalline Copper

2013 ◽  
Vol 23 ◽  
pp. 50-56 ◽  
Author(s):  
Lin Qing Pei ◽  
Cheng Lu ◽  
Kiet Tieu ◽  
Hong Tao Zhu ◽  
Xing Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Three Dimensional ◽  
Dislocation Nucleation ◽  
Dynamics Simulation ◽  
Nanocrystalline Copper ◽  
Grain Sizes ◽  
Lower Temperature ◽  
Extended Dislocation

A large-scale molecular dynamics simulation was used to investigate the propagation of cracks in three dimensional samples of nanocrystalline copper, with average grain sizes ranging from 5.34 to 14.8 nm and temperatures ranging from 1K to 500 K. It was shown that intragranular fracture can proceed inside the grain at low temperature, and plastic deformation around the tip of the crack is accommodated by dislocation nucleation/emission; indeed, both fully extended dislocation and deformation twinning were visible around the tip of the crack during fracture. In addition, due to a higher concentration of stress in front of the crack at a relative lower temperature, it was found that twinning deformation is easier to nucleate from the tip of the crack. These results also showed that the decreasing grain size below a critical value exhibits a reverse Hall-Petch relationship due to the enhancing grain boundary mediation, and high temperature is better for propagating ductile cracks.

scholarly journals A Molecular Dynamics Simulation of Fracture in Nanocrystalline Copper

2013 ◽  
Vol 25 ◽  
pp. 188-194 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nanocrystalline Copper

Removed at authors request due to editorial error the original was published http://www.scientific.net/JNanoR.23.50

scholarly journals Study on Interface Structure of Cu/Al Clad Plates by Roll Casting

Metals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 770 ◽  
Author(s):  
Qinghua Chang ◽  
Jingpei Xie ◽  
Aixia Mao ◽  
Wenyan Wang
Keyword(s):  
Molecular Dynamics ◽  
Electron Microscope ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Aluminum Atom ◽  
Simulation Software ◽  
Dynamics Simulation ◽  
Aluminum Composite ◽  
Atom Diffusion ◽  
Heating And Cooling

Large scale Atomic/Molecular dynamic Parallel Simulator (LAMMPS) molecular dynamics simulation software was used to simulate the copper and aluminum atom diffusion and changes of interface during heating and cooling process of copper and aluminum composite panels. The structures of the interface were characterized through scanning electron microscope (SEM), X-ray diffraction (XRD), and transmission electron microscope (TEM), and the mechanical properties were also tested. The simulation results show that the diffusion rate of copper atom is higher than that of aluminum atom, and that the CuAl2 radial distribution function of the interface at 300 K is consistent with that of pure CuAl2 at room temperature. At 930 K, t = 50 ps Cu atoms spread at a distance of approximately four Al lattice constants around the Al layer, and Al atoms spread to about half a lattice constant distance to the Cu layer. The experimental results show that the thickness of the interface in copper–aluminum composite plate is about 1 μm, and only one kind of CuAl2 with tetragonal phase structure is generated in the interface, which corresponds with the result of molecular dynamics simulation.

scholarly journals An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants

2021 ◽  
Vol 12 ◽  
Author(s):  
Trina Ekawati Tallei ◽  
Fatimawali ◽  
Afriza Yelnetty ◽  
Rinaldi Idroes ◽  
Diah Kusumawaty ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Three Dimensional ◽  
Md Simulations ◽  
Inhibitory Effect ◽  
Dynamics Simulation ◽  
Novel Coronavirus

The rapid spread of a novel coronavirus known as SARS-CoV-2 has compelled the entire world to seek ways to weaken this virus, prevent its spread and also eliminate it. However, no drug has been approved to treat COVID-19. Furthermore, the receptor-binding domain (RBD) on this viral spike protein, as well as several other important parts of this virus, have recently undergone mutations, resulting in new virus variants. While no treatment is currently available, a naturally derived molecule with known antiviral properties could be used as a potential treatment. Bromelain is an enzyme found in the fruit and stem of pineapples. This substance has been shown to have a broad antiviral activity. In this article, we analyse the ability of bromelain to counteract various variants of the SARS-CoV-2 by targeting bromelain binding on the side of this viral interaction with human angiotensin-converting enzyme 2 (hACE2) using molecular docking and molecular dynamics simulation approaches. We have succeeded in making three-dimensional configurations of various RBD variants using protein modelling. Bromelain exhibited good binding affinity toward various variants of RBDs and binds right at the binding site between RBDs and hACE2. This result is also presented in the modelling between Bromelain, RBD, and hACE2. The molecular dynamics (MD) simulations study revealed significant stability of the bromelain and RBD proteins separately up to 100 ns with an RMSD value of 2 Å. Furthermore, despite increases in RMSD and changes in Rog values of complexes, which are likely due to some destabilized interactions between bromelain and RBD proteins, two proteins in each complex remained bonded, and the site where the two proteins bind remained unchanged. This finding indicated that bromelain could have an inhibitory effect on different SARS-CoV-2 variants, paving the way for a new SARS-CoV-2 inhibitor drug. However, more in vitro and in vivo research on this potential mechanism of action is required.

Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study

2016 ◽  
Vol 18 (26) ◽  
pp. 17461-17469 ◽  
Author(s):  
Z. Y. Hou ◽  
K. J. Dong ◽  
Z. A. Tian ◽  
R. S. Liu ◽  
Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cooling Rate ◽  
Simulation Study ◽  
Large Scale ◽  
Solidification Process ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Liquid Aluminium ◽  
Dynamics Method

The effect of the cooling rate on the solidification process of liquid aluminium is studied using a large-scale molecular dynamics method.

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