IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v17y2024i2p460-d1321070.html
   My bibliography  Save this article

Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1 H -1,2,4-triazole Salts with Energetic Anions: A Perspective

Author

Listed:
  • Jelena Tamuliene

    (Physics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio Av. 3, LT-10257 Vilnius, Lithuania)

  • Jonas Sarlauskas

    (Life Sciences Center, Department of Xenobiotics Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio Av. 7, LT-10257 Vilnius, Lithuania)

Abstract

The current work is dedicated to the search for new high-energy materials (HEMs) with improved characteristics, which are gained through agglomeration with salts. The research was performed by Becke’s three-parameter hybrid functional approach, with non-local correlation provided by Lee, Yang, and Parr, and the cc-pVTZ basis set. The structure, total energy, and heat of formation, presented as binding energy per atom of the most stable compounds formed due to 3-amino-5-[(2,4,6-trinitrophenyl) amino]-1 H -1,2,4-triazole (APATO) within selected salts, were obtained to foresee its influence on resistance to shock stimuli, detonation pressure, and velocity of the materials under study. The results obtained allow us to foresee that only agglomeration with precise salts could lead to a significant improvement in the stability of the specific high-energy materials and resistance to shock stimuli. We also show that agglomeration leads to better energetic properties of the above-mentioned compound, although the improvement may be insignificant in some cases.

Suggested Citation

  • Jelena Tamuliene & Jonas Sarlauskas, 2024. "Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1 H -1,2,4-triazole Salts with Energetic Anions: A Perspective," Energies, MDPI, vol. 17(2), pages 1-16, January.
    • Handle: RePEc:gam:jeners:v:17:y:2024:i:2:p:460-:d:1321070
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/17/2/460/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/17/2/460/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    1. Jelena Tamuliene & Jonas Sarlauskas, 2023. "Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines," Energies, MDPI, vol. 16(13), pages 1-18, July.
    2. Jelena Tamuliene & Jonas Sarlauskas, 2023. "Impact of Incremental Methylene Groups on the Energetic Properties of Aromatic Nitramines," Energies, MDPI, vol. 16(7), pages 1-14, March.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Jelena Tamuliene & Jonas Sarlauskas, 2023. "Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines," Energies, MDPI, vol. 16(13), pages 1-18, July.
    2. Jelena Tamuliene & Jonas Sarlauskas, 2024. "Polynitrobenzene Derivatives, Containing -CF 3 , -OCF 3 , and -O(CF 2 ) n O- Functional Groups, as Candidates for Perspective Fluorinated High-Energy Materials: Theoretical Study," Energies, MDPI, vol. 17(23), pages 1-22, December.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jeners:v:17:y:2024:i:2:p:460-:d:1321070. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.