Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation

2021 ◽  
pp. 138443
Author(s):  
Ying Zhao ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Aluminum Hydride ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism

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.

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation

2020 ◽  
Vol 22 (9) ◽  
pp. 5154-5162
Author(s):  
Xiaona Huang ◽  
Xuefeng Zhao ◽  
Xinping Long ◽  
Xiaogan Dai ◽  
Kaili Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Thermal Sensitivity ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Carbon Clusters ◽  
Comparison Study

The thermal sensitivity difference between TATB and BTF is interpreted from pyrolysis response, initial decomposition mechanism, and clusters formation.

scholarly journals Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF

2021 ◽  
Author(s):  
Hui Bai ◽  
Yiming Luo ◽  
Jun Jiang ◽  
Rui-jun Gou ◽  
Shuhai Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Early Stage ◽  
Decomposition Reaction ◽  
Carbon Chain ◽  
Chain Structure ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Energy Curve ◽  
Thermal Decomposition Mechanism

Abstract In order to understand the thermal decomposition characteristics of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF), the thermal decomposition reaction of DNTF at 300-4000K temperature programmed and constant temperature of 2000K, 2500K, 3000K, 3500K and 4000K was simulated by ab initio computational molecular dynamics method. The thermal decomposition mechanism of DNTF at different temperatures was analyzed from the aspects of product evolution, cluster, potential energy curve and reaction path. The analysis of products, show that the initial small molecular products are NO, NO2, CO, CO2 and N2, and the final small molecular products are CO2 and N2. In the early stage, the ring-opening reaction of furoxan in DNTF structure is the main trigger reaction, and the C-C bond is broken at the initial stage of reaction. The carbon chain structure produced by decomposition forms various cluster structures in the form of C-N bond. In addition, it was found that temperature significantly affects the decomposition rate of DNTF, but does not change its initial decomposition path.

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
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