Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences

2020 ◽  
Vol 22 (5) ◽  
pp. 2827-2840 ◽  
Author(s):  
Chunxing Ren ◽  
Han Liu ◽  
Xiaoxia Li ◽  
Li Guo
Keyword(s):  
Molecular Dynamics ◽  
Decomposition Mechanism ◽  
Self Heating ◽  
Adiabatic Conditions ◽  
Product Distributions ◽  
Similar Product ◽  
Similarities And Differences

Overall scenarios first revealed clearly by ReaxFF MD for self-heating, similar product distributions and altered kinetics in the three-stage decomposition of CL-20 and its cocrystals under adiabatic conditions.

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.

scholarly journals Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50663-50671 ◽  
Author(s):  
Xiaoxing Zhang ◽  
Yi Li ◽  
Dachang Chen ◽  
Song Xiao ◽  
Shuangshuang Tian ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Environmentally Friendly ◽  
Decomposition Mechanism ◽  
Reactive Molecular Dynamics

The decomposition mechanism of an environmentally friendly insulating medium C3F7CN was explored.

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.

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