Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

2000 ◽  
Author(s):  
Steven W. Bunte ◽  
Huai Sun
Keyword(s):  
Molecular Modeling ◽  
Force Field ◽  
Energetic Materials ◽  
Nitrate Esters

scholarly journals IM-UFF: Extending the universal force field for interactive molecular modeling

2017 ◽  
Vol 77 ◽  
pp. 350-362 ◽  
Author(s):  
Léonard Jaillet ◽  
Svetlana Artemova ◽  
Stephane Redon
Keyword(s):  
Molecular Modeling ◽  
Force Field ◽  
Universal Force Field

Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX

2014 ◽  
Vol 30 (4) ◽  
pp. 654-661 ◽  
Author(s):  
JIN Zhao ◽  
◽  
LIU Jian ◽  
WANG Li-Li ◽  
CAO Feng-Lei ◽  
...  
Keyword(s):  
Force Field ◽  
Energetic Materials ◽  
Development And Validation

scholarly journals Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics

2020 ◽  
Vol 26 (4) ◽  
Author(s):  
Tomas L. Jensen ◽  
John F. Moxnes ◽  
Erik Unneberg ◽  
Dennis Christensen
Keyword(s):  
Bayesian Analysis ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Energetic Materials ◽  
Impact Sensitivity ◽  
Model Complexity ◽  
Coefficient Of Determination ◽  
Nitrate Esters ◽  
Bond Dissociation ◽  
The Impact

Abstract In order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation, temperature of detonation, and bond dissociation energy for 70 energetic molecules. The bond dissociation energy divided by the temperature of detonation proved to be a good predictor of the impact sensitivity of nitroaromatics, with a coefficient of determination (R2) of 0.81. A separate Bayesian analysis gave similar results, taking model complexity into account. For nitramines, there was no relationship between the impact sensitivity and the bond dissociation energy. None of the models studied gave good predictions for the impact sensitivity of liquid nitrate esters. For solid nitrate esters, the bond dissociation energy divided by the temperature of detonation showed promising results (R2 = 0.85), but since this regression was based on only a few data points, it was discredited when model complexity was accounted for by our Bayesian analysis. Since the temperature of detonation correlated with the impact sensitivity for nitroaromatics, nitramines, and nitrate esters, we consider it to be one of the leading predictive factors of impact sensitivity for energetic materials.

MOLECULAR MODELING: TOWARD A REALISTIC APPROACH TO MODEL ENERGETIC MATERIALS

2013 ◽  
Vol 12 (4) ◽  
pp. 319-333
Author(s):  
David Brochu ◽  
Mounir Jaidann ◽  
Hakima Abou-Rachid ◽  
Jamie Neidert ◽  
Josee Brisson
Keyword(s):  
Molecular Modeling ◽  
Energetic Materials ◽  
Realistic Approach
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