scholarly journals First-principles thermodynamics of energetic materials

2012 ◽  
Author(s):  
Aaron C. Landerville ◽  
Michael W. Conroy ◽  
You Lin ◽  
Mikalai M. Budzevich ◽  
Carter T. White ◽  
...  
Keyword(s):  
First Principles ◽  
Energetic Materials

Predictions of Properties of Energetic Materials from First Principles

2009 ◽  
Author(s):  
Rafal Podeszwa ◽  
Betsy M. Rice ◽  
DeCarlos Taylor ◽  
Fazle Rob ◽  
Krzysztof Szalewicz
Keyword(s):  
First Principles ◽  
Energetic Materials

scholarly journals Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2726
Author(s):  
Zhang Yang ◽  
Zhao Fengqi ◽  
Xu Siyu ◽  
Yang Fusheng ◽  
Yao Ergang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Nitro Group ◽  
First Principles ◽  
Energetic Materials ◽  
Crystal Surface ◽  
Metal Hydrides ◽  
Chemical Adsorption ◽  
Adsorption Energies ◽  
Decomposition Properties ◽  
Energetic Systems

Metal hydrides are regarded as promising hydrogen-supplying fuel for energetic materials while CL-20 (Hexanitrohexaazaisowurtzitane) and FOX-7 (1,1-Diamino-2,2-dinitroethylene) are typical principal components commonly used in energetic materials. Hence, it is interesting to explore the interactions between them for development of new energetic systems. In this paper, the adsorption and decomposition of CL-20 or FOX-7 molecules on the MgH2 (110) crystal surface were investigated by employing the First-Principles. In total, 18 adsorption configurations for CL-20/MgH2 (110) and 12 adsorption configurations for FOX-7/MgH2 (110) were considered. The geometric parameters for the configurations, adsorption energies, charge transfer, density of states, and decomposition mechanism were obtained and analyzed. In most of the configurations, chemical adsorption will occur. Moreover, the orientation of the nitro-group in CL-20 or FOX-7 with regard to the MgH2 (110) surface plays an important role on whether and how the energetic molecule decomposes. The adsorption and decomposition of CL-20 or FOX-7 on MgH2 could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH2 (110) surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

FIRST-PRINCIPLES REACTIVE MOLECULAR DYNAMICS OF CHEMISTRY IN DETONATING ENERGETIC MATERIALS

2008 ◽  
Author(s):  
A. Landerville ◽  
I. I. Oleynik ◽  
M. A. Kozhushner ◽  
C. T. White ◽  
Mark Elert ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Energetic Materials ◽  
Reactive Molecular Dynamics
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