Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials

Author(s):  
Shuangfei Zhu ◽  
Wei Yang ◽  
Qiang Gan ◽  
Changgen Feng
1995 ◽  
Vol 418 ◽  
Author(s):  
M. D. Cook ◽  
J. Fellows ◽  
P. J. Haskins

AbstractModem quantum chemistry and molecular dynamics computer codes are powerful tools with which to study the physics and chemistry of energetic materials at the molecular level. Quantum chemistry calculations, on one or two energetic molecules, can give valuable information about the initial steps in their decomposition. Molecular dynamics calculations, even with empirical potentials, can yield important information about the physical processes involved in the initiation and growth of reaction of energetic materials. The combination of Molecular dynamics and quantum chemistry techniques offers the potential to probe energetic material reaction chemistry in real systems, in some detail, in the near future. Such an approach is vital if we are to be able to create new realistic macroscopic models within hydrocodes that can describe the initiation and growth of reaction in explosives. This paper gives an overview of the approach being adopted at DRA Fort Halstead to understanding energetic materials at the molecular level. In particular, the use of quantum chemistry and Molecular dynamics to help construct new macroscopic models will be discussed.


2018 ◽  
Vol 20 (46) ◽  
pp. 29285-29298 ◽  
Author(s):  
Vitaly G. Kiselev ◽  
Nikita V. Muravyev ◽  
Konstantin A. Monogarov ◽  
Pavel S. Gribanov ◽  
Andrey F. Asachenko ◽  
...  

Kinetics and mechanism of thermal decomposition of tetranitroacetimidic acid, a novel green energetic material, were studied using complementary thermoanalytical methods (DSC and TGA) and quantum chemistry (CCSD(T)-F12).


1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  

1975 ◽  
Vol 95 (4-6) ◽  
pp. 318-319
Author(s):  
W. A. Bingel
Keyword(s):  

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