scholarly journals The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

2015 ◽  
Vol 3 (10) ◽  
pp. 5409-5419 ◽  
Author(s):  
Dezhou Guo ◽  
Qi An ◽  
Sergey V. Zybin ◽  
William A. Goddard III ◽  
Fenglei Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
First Principles ◽  
Physical Mixture ◽  
Reactive Molecular Dynamics

TNT/CL-20 cocrystal is less sensitive than CL-20 crystal and the physical mixture of TNT/CL-20 and more sensitive than TNT crystal.

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

FIRST-PRINCIPLES INVESTIGATION OF REACTIVE MOLECULAR DYNAMICS IN DETONATING RDX AND TATB

2009 ◽  
Author(s):  
I. I. Oleynik ◽  
A. C. Landerville ◽  
C. T. White ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Reactive Molecular Dynamics

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).

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