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Energetic salts from nitroformate ion
Pandurang M Jadhav1, S Radhakrishnan, Vikas D Ghule
1High Energy Materials Research Laboratory (HEMRL), Pune, India.
Journal of Molecular Modeling
|May 4, 2015
Summary
New energetic nitroformate salts offer high performance for explosives and propellants. These compounds exhibit favorable properties, indicating their potential as advanced energetic materials.
Area of Science:
- Energetic Materials Science
- Computational Chemistry
Background:
- Conventional explosives and propellants require higher performance compounds.
- Energetic salts are crucial for developing advanced formulations.
Purpose of the Study:
- To design and evaluate novel energetic salts based on the nitroformate anion.
- To assess the potential of these salts as high-performance explosives.
Main Methods:
- Computational design of ten nitroformate salts with nitrogen-rich cations.
- Geometric optimization using density functional theory.
- Calculation of detonation properties (velocity and pressure).
Main Results:
- Salts demonstrated favorable oxygen balance (-36% to 0%) and heats of formation (47-624 kJ mol(-1)).
- High densities ranging from 1.81 to 1.89 g cm(-3) were observed.
- Calculated detonation velocities (8.62-9.36 km s(-1)) and pressures (33.10-40.01 GPa) indicate high performance.
Conclusions:
- Nitroformate salts show promising properties for energetic applications.
- These compounds are prospective candidates for next-generation high explosives.
- The study highlights the potential of nitroformate-based energetic salts.