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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
PubMed
Summary
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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)).

Related Experiment Videos

  • 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.