Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

2009 ◽  
Vol 113 (40) ◽  
pp. 10619-10640 ◽  
Author(s):  
Luzheng Zhang ◽  
Sergey V. Zybin ◽  
Adri C. T. van Duin ◽  
Siddharth Dasgupta ◽  
William A. Goddard ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulations ◽  
Cluster Formation ◽  
Carbon Cluster ◽  
High Explosives ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50

CrystEngComm ◽  
2020 ◽  
Vol 22 (15) ◽  
pp. 2593-2600 ◽  
Author(s):  
Jing Li ◽  
Shaohua Jin ◽  
Guanchao Lan ◽  
Shusen Chen ◽  
Qinghai Shu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulations ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

The influence of twinned crystals on the performance of TKX-50 is investigated using normal TKX-50 and twinned TKX-50 supercells. ReaxFF-lg reactive molecular dynamics simulations are performed to study thermal decomposition and oxidation.

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.

Sign in / Sign up

Export Citation Format

Share Document