RMD simulations of ADN and ADN/GAP-based propellant

Journal of the Brazilian Society of Mechanical Sciences and Engineering volume 43, Article number: 118 (2021) Cite this article

Abstract

Energetic materials have been used over time in civil and military applications. Concomitantly, studies were conducted focusing on the combustion mechanisms of these materials, including their kinetic and thermodynamic behavior during firing. The objective of this work was to systematically study the mechanisms of thermal decomposition of ammonium dinitramide (ADN), and ADN formulated as a solid composite propellant with glycidyl azide polymer (GAP), through reactive molecular dynamics simulations. The main reactions of the mechanisms were elucidated and analyzed, and the Arrhenius parameters were determined for the global processes. Calculated activation energies for the systems were 127.84 and 354.72 kJ/mol for ADN and ADN/GAP, respectively. Comparison to literature data shows up to 14% of deviation, which proves the methodology useful for predictions and kinetic analyzes of combustion/pyrolysis reactions of energetic materials.

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Affiliations

  1. Department of Chemistry, Instituto Tecnológico de Aeronáutica, Pç Marechal Eduardo Gomes 50, São José dos Campos, SP, Brazil

    Rene F. B. Gonçalves, Leonardo H. Gouvêa & José A. F. F. Rocco

  2. Avibrás Indústria Aeroespacial SA, Rodovia Do Tamoios, Km 14, Bairro Varadouro, Jacareí, SP, Brazil

    Luiz E. N. Almeida

  3. Department of Chemistry, Universidad Técnica Federico Santa Maria, Av. Santa Maria 6400, Vitacura, Santiago, Chile

    Aleksey Kuznetsov

Authors
  1. Rene F. B. Gonçalves
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  2. Leonardo H. Gouvêa
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  3. Luiz E. N. Almeida
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  4. Aleksey Kuznetsov
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  5. José A. F. F. Rocco
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Correspondence to Rene F. B. Gonçalves.

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Gonçalves, R.F.B., Gouvêa, L.H., Almeida, L.E.N. et al. RMD simulations of ADN and ADN/GAP-based propellant. J Braz. Soc. Mech. Sci. Eng. 43, 118 (2021). https://doi.org/10.1007/s40430-021-02823-x

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Keywords

  • Ammonium dinitramide
  • Glycidyl azide polymer
  • Reactive molecular dynamics
  • Thermal decomposition
  • Energetic materials
  • Green propellant