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A computational study of ANTA and NTO derivatives
John F Moxnes1, Øyvind Frøyland2, Tallak Risdal2
1Land Systems Division, Norwegian Defence Research Establishment, PO Box 25, 2027, Kjeller, Norway. john-f.moxnes@ffi.no.
Journal of Molecular Modeling
|July 27, 2017
Summary
Nitrated derivatives of 5-amino-3-nitro-1,2,4-triazole (ANTA) and 3-nitro-1,2,4-triazol-5-one (NTO) show comparable sensitivity to RDX. These compounds offer potential for advanced rocket propellants and explosives with enhanced performance.
Area of Science:
- Energetic Materials Science
- Computational Chemistry
- Propellant Technology
Background:
- 5-amino-3-nitro-1,2,4-triazole (ANTA) and 3-nitro-1,2,4-triazol-5-one (NTO) are low-sensitivity high explosives.
- These compounds exhibit detonation properties comparable to RDX and TNT.
- Previous work demonstrated potential for ANTA/NTO derivatives in glycidyl azide polymer (GAP) matrices for rocket propellants, yielding impulses >2600 m/s with positive oxygen balance.
Purpose of the Study:
- To investigate the sensitivity and detonation properties of nitrated ANTA and NTO derivatives.
- To compare these properties with established explosives like RDX and TNT.
- To explore the potential of these novel compounds in advanced energetic formulations.
Main Methods:
- Experimental sensitivity testing using two distinct methods.
- Computational analysis employing density functional theory (DFT) with B3LYP and M06-2X functionals.
- Inclusion of the 6-31G(d) basis set and the CBS-4M complete basis set method for theoretical calculations.
Main Results:
- Nitrated ANTA and NTO derivatives demonstrate sensitivity levels comparable to RDX.
- Calculations predict significant variations in bond dissociation energies within the nitrimino functional group.
- The heat of detonation for aluminized explosives containing these compounds can surpass that of RDX/aluminum compositions.
Conclusions:
- Nitrated ANTA and NTO derivatives represent promising candidates for next-generation high-performance explosives and propellants.
- Their tunable properties offer advantages for specific applications, including rocket propulsion and advanced explosive formulations.
- Computational methods provide valuable insights into the structure-property relationships of these energetic materials.
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