Reactive molecular dynamics simulation of energetic materials containing pentazolate ions
Rene Francisco B Gonçalves1, Fausto B Mendonça1, José Atílio F F Rocco1
1Instituto Tecnológico de Aeronáutica, Departamento de Química, Praça Marechal Eduardo Gomes, 50, 12228-900 São José dos Campos, SP, Brazil.
Anais Da Academia Brasileira De Ciencias
|March 19, 2025
Summary
The pentazolate (N5⁻) anion shows potential as a high-energy material. Simulations reveal CNN5 is most reactive, while PolyN5 is most stable under thermal conditions.
Area of Science:
- Energetic Materials Science
- Computational Chemistry
- Chemical Physics
Background:
- The pentazolate anion (N5⁻) is a cyclic, five-nitrogen structure with high energy potential.
- Its unique configuration makes it a promising candidate for advanced energetic applications.
Purpose of the Study:
- To comprehensively review the potential of the N5⁻ anion as an energetic material.
- To elucidate the thermal behavior and stability of pentazolate-containing species using RMD simulations.
Main Methods:
- ReaxFF forcefield simulations were employed to model the pyrolysis of pentazolate-containing materials.
- Simulations covered a temperature range from 1500 K to 3000 K.
- Kinetic parameters and reaction mechanisms were calculated.
Main Results:
- Distinct thermal dynamics and stability trends were observed for different pentazolate species.
- CNN5 exhibited the lowest activation energy (39.14 kJ/mol), indicating high reactivity.
- PolyN5 demonstrated the highest activation energy (52.88 kJ/mol), signifying greater stability.
Conclusions:
- The N5⁻ anion is a promising material for developing next-generation high-energy substances.
- RMD simulations effectively characterized the thermal decomposition pathways and stability of pentazolate compounds.
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