Thermal decomposition mechanism study of 3-nitro-1,2,4-triazol-5-one (NTO): Combined TG-FTIR-MS techniques and ReaxFF reactive molecular dynamics simulations

Fuel ◽  
2021 ◽  
Vol 295 ◽  
pp. 120655
Author(s):  
Guanchao Lan ◽  
Jing Li ◽  
Guangyuan Zhang ◽  
Jian Ruan ◽  
Zhiyan Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
Thermal Decomposition Mechanism ◽  
Mechanism Study ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

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.

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 Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8347-8356 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Decomposition Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Subsequent Decomposition

We performed ab initio molecular dynamics simulations to study the initiation chemical reaction and subsequent decomposition mechanism of a 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowutrzitane (TEX) crystal at 2160 K.

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