Initial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling

2021 ◽  
Author(s):  
Shuangfei Zhu ◽  
Wei Yang ◽  
Qiang Gan ◽  
Changgen Feng
Keyword(s):  
Quantum Chemistry ◽  
Energetic Materials ◽  
Unimolecular Decomposition ◽  
Chemistry Modeling

Probing Detonation Physics and Chemistry Using Molecular Dynamics and Quantum Chemistry Techniques

1995 ◽  
Vol 418 ◽  
Author(s):  
M. D. Cook ◽  
J. Fellows ◽  
P. J. Haskins
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Energetic Materials ◽  
Molecular Level ◽  
Energetic Material ◽  
Macroscopic Models ◽  
Empirical Potentials ◽  
Quantum Chemistry Calculations ◽  
Molecular Dynamics Calculations ◽  
Computer Codes

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.

Toward reliable characterization of energetic materials: interplay of theory and thermal analysis in the study of the thermal stability of tetranitroacetimidic acid (TNAA)

2018 ◽  
Vol 20 (46) ◽  
pp. 29285-29298 ◽  
Author(s):  
Vitaly G. Kiselev ◽  
Nikita V. Muravyev ◽  
Konstantin A. Monogarov ◽  
Pavel S. Gribanov ◽  
Andrey F. Asachenko ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Thermal Analysis ◽  
Thermal Decomposition ◽  
Quantum Chemistry ◽  
Energetic Materials ◽  
Energetic Material ◽  
Kinetics And Mechanism ◽  
Mechanism Of Thermal Decomposition ◽  
Thermal Stability Of

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).

PM6, PM7 and RM1 Quantum Chemistry Modeling of MEH-PPV and PEDOT Polymers

2016 ◽  
Vol 6 (2) ◽  
pp. 96-104
Author(s):  
Ageo M. de Andrade ◽  
Alexandre Camilo Junior ◽  
Sergio R. de Lazaro
Keyword(s):  
Quantum Chemistry ◽  
Chemistry Modeling
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