Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

2022 ◽  
Vol 237 ◽  
pp. 111865
Han Liu ◽  
Jinhu Liang ◽  
Ruining He ◽  
Xiaoxia Li ◽  
Mo Zheng ◽  
RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

2021 ◽  
Vol 127 (11) ◽  
Chongchong She ◽  
Shaohua Jin ◽  
Shusen Chen ◽  
Lijie Li ◽  
Qinghai Shu ◽  

Metals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 770 ◽  
Qinghua Chang ◽  
Jingpei Xie ◽  
Aixia Mao ◽  
Wenyan Wang

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.

2016 ◽  
Vol 18 (26) ◽  
pp. 17461-17469 ◽  
Z. Y. Hou ◽  
K. J. Dong ◽  
Z. A. Tian ◽  
R. S. Liu ◽  
Z. Wang ◽  

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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