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

2022 ◽  
Vol 237 ◽  
pp. 111865
Author(s):  
Han Liu ◽  
Jinhu Liang ◽  
Ruining He ◽  
Xiaoxia Li ◽  
Mo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

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

Reactive molecular dynamics simulation of thermal decomposition for nano-FOX-7

2021 ◽  
Vol 127 (11) ◽  
Author(s):  
Chongchong She ◽  
Shaohua Jin ◽  
Shusen Chen ◽  
Lijie Li ◽  
Qinghai Shu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Reactive 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.

scholarly journals Reactive Molecular Dynamics Simulation on Friction-induced Chemical Reactions of SiC in Water Environments

2020 ◽  
Vol 19 (4) ◽  
pp. 139-141
Author(s):  
Masayuki KAWAURA ◽  
Yang WANG ◽  
Yusuke OOTANI ◽  
Nobuki OZAWA ◽  
Momoji KUBO
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chemical Reactions ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

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.

scholarly journals Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

Fuel ◽  
2019 ◽  
Vol 235 ◽  
pp. 515-521 ◽  
Author(s):  
Muye Feng ◽  
Xi Zhuo Jiang ◽  
Weilin Zeng ◽  
Kai H. Luo ◽  
Paul Hellier
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Content ◽  
Simulation Study ◽  
Ethanol Oxidation ◽  
High Water ◽  
Dynamics Simulation ◽  
High Water Content ◽  
Reactive Molecular Dynamics
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