scholarly journals Large-Scale Conformational Changes of Trypanosoma cruzi Proline Racemase Predicted by Accelerated Molecular Dynamics Simulation

2011 ◽  
Vol 7 (10) ◽  
pp. e1002178 ◽  
Author(s):  
César Augusto F. de Oliveira ◽  
Barry J. Grant ◽  
Michelle Zhou ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Trypanosoma Cruzi ◽  
Conformational Changes ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Accelerated Molecular Dynamics

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.

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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