scholarly journals Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

2015 ◽  
Vol 3 (22) ◽  
pp. 12044-12050 ◽  
Author(s):  
Cai-Chao Ye ◽  
Qi An ◽  
Tao Cheng ◽  
Sergey Zybin ◽  
Saber Naserifar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Reaction Mechanism ◽  
Energetic Materials ◽  
Quantum Molecular Dynamics

A variety of initial reactions are favorable for MTO and MTO3N, two possible candidates for green energetic materials.

Molecular Dynamics Insight into the Evolution of Al Nanoparticles in the Thermal Decomposition of Energetic Materials

2020 ◽  
Vol 124 (19) ◽  
pp. 10783-10792
Author(s):  
Weizhe Hao ◽  
Gang Li ◽  
Liangliang Niu ◽  
Ruijun Gou ◽  
Chaoyang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Energetic Materials ◽  
Al Nanoparticles ◽  
Insight Into

scholarly journals Comparative thermal research on tetraazapentalene-derived heat-resistant energetic structures

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Jing Zhou ◽  
Li Ding ◽  
Yong Zhu ◽  
Bozhou Wang ◽  
Xiangzhi Li ◽  
...  
Keyword(s):  
Differential Scanning Calorimetry ◽  
Thermal Decomposition ◽  
Fourier Transform ◽  
Energetic Materials ◽  
Great Influence ◽  
Fourier Transform Infrared ◽  
Thermal Decomposition Mechanism ◽  
Scanning Calorimetry ◽  
In Situ Ftir Spectroscopy ◽  
Heat Resistant

AbstractOrganic inner salt structures are ideal backbones for heat-resistant energetic materials and systematic studies towards the thermal properties of energetic organic inner salt structures are crucial to their applications. Herein, we report a comparative thermal research of two energetic organic inner salts with different tetraazapentalene backbones. Detailed thermal decomposition behaviors and kinetics were investigated through differential scanning calorimetry and thermogravimetric analysis (DSC-TG) methods, showing that the thermal stability of the inner salts is higher than most of the traditional heat-resistant energetic materials. Further studies towards the thermal decomposition mechanism were carried out through condensed-phase thermolysis/Fourier-transform infrared (in-situ FTIR) spectroscopy and the combination of differential scanning calorimetry-thermogravimetry-mass spectrometry-Fourier-transform infrared spectroscopy (DSC-TG-MS-FTIR) techniques. The experiment and calculation results prove that the arrangement of the inner salt backbones has great influence on the thermal decompositions of the corresponding energetic materials. The weak N4-N5 bond in “y-” pattern tetraazapentalene backbone lead to early decomposition process and the “z-” pattern tetraazapentalene backbone exhibits more concentrated decomposition behaviors.

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