Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective
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 P...
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| Format: | Article |
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MDPI AG
2024-01-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/17/2/460 |
| _version_ | 1797344169205694464 |
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| author | Jelena Tamuliene Jonas Sarlauskas |
| author_facet | Jelena Tamuliene Jonas Sarlauskas |
| author_sort | Jelena Tamuliene |
| collection | DOAJ |
| description | 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<i>H</i>-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. |
| first_indexed | 2024-03-08T10:58:27Z |
| format | Article |
| id | doaj.art-a61ede3caabc4b25b97ea629e27a8272 |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-08T10:58:27Z |
| publishDate | 2024-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-a61ede3caabc4b25b97ea629e27a82722024-01-26T16:20:01ZengMDPI AGEnergies1996-10732024-01-0117246010.3390/en17020460Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A PerspectiveJelena Tamuliene0Jonas Sarlauskas1Physics Faculty, Institute of Theoretical Physics and Astronomy, Vilnius University, Sauletekio Av. 3, LT-10257 Vilnius, LithuaniaLife Sciences Center, Department of Xenobiotics Biochemistry, Institute of Biochemistry, Vilnius University, Sauletekio Av. 7, LT-10257 Vilnius, LithuaniaThe 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<i>H</i>-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.https://www.mdpi.com/1996-1073/17/2/4603-amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazoleoxidizible saltsenergetic propertiesoxygen balancestabilityresistance to shock stimuli |
| spellingShingle | Jelena Tamuliene Jonas Sarlauskas Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective Energies 3-amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole oxidizible salts energetic properties oxygen balance stability resistance to shock stimuli |
| title | Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective |
| title_full | Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective |
| title_fullStr | Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective |
| title_full_unstemmed | Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective |
| title_short | Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole Salts with Energetic Anions: A Perspective |
| title_sort | theoretical investigation on selected 3 amino 5 2 4 6 trinitrophenyl amino 1 i h i 1 2 4 triazole salts with energetic anions a perspective |
| topic | 3-amino-5-[(2,4,6-trinitrophenyl)amino]-1<i>H</i>-1,2,4-triazole oxidizible salts energetic properties oxygen balance stability resistance to shock stimuli |
| url | https://www.mdpi.com/1996-1073/17/2/460 |
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