scholarly journals Molecular dynamics simulation of polymerization of the carbon under thermal decomposition of methane at constant volume

2020 ◽  
Vol 1686 ◽  
pp. 012082
Author(s):  
A V Kudinov ◽  
S A Gubin ◽  
Yu A Bogdanova
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Decomposition Of Methane

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

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

2015 ◽  
Vol 29 (14) ◽  
pp. 1550091 ◽  
Author(s):  
Ü. Akdere
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulation ◽  
Silver Chloride ◽  
Linear Thermal Expansion ◽  
Anomalous Behavior ◽  
Heat Capacities ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Liquid Phases

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume–energy (NVE) and constant pressure–temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives

2018 ◽  
Vol 20 (46) ◽  
pp. 29341-29350 ◽  
Author(s):  
Zheng Mei ◽  
Qi An ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Catalytic Effect ◽  
Onset Temperature ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics

The catalytic effect of nano-Al particles on thermal decomposition of RDX, reducing the onset temperature of generating H2O and CO2 (ΔTo < 0).

scholarly journals Study of the thermal decomposition mechanism of FOX-7 by molecular dynamics simulation and online photoionization mass spectrometry

RSC Advances ◽  
2020 ◽  
Vol 10 (36) ◽  
pp. 21147-21157
Author(s):  
Liping Jiang ◽  
Xiaolong Fu ◽  
Zhongyue Zhou ◽  
Chongmin Zhang ◽  
Jizhen Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Photoionization Mass Spectrometry ◽  
Dynamics Simulations

In this work, the primary thermal decomposition mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) was studied by ReaxFF molecular dynamics simulations and online photoionization mass spectrometry.

Molecular Dynamics Simulation of Thermal Decomposition of Hydrogen

2019 ◽  
Vol 82 (11) ◽  
pp. 1486-1489
Author(s):  
A. V. Kudinov ◽  
Yu. A. Bogdanova ◽  
S. A. Gubin
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation
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