Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules
Understanding the factors that affect the detonation performance of high-energy molecules (HEMs) is crucial for the design of novel explosives and fuels with desirable characteristics. While molecular factors, such as the presence of specific functional groups that give organic molecules explosive p...
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MDPI AG
2025-04-01
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| Series: | Organics |
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| author | Danijela S. Kretić Marija I. Maslarević Dušan Ž. Veljković |
| author_facet | Danijela S. Kretić Marija I. Maslarević Dušan Ž. Veljković |
| author_sort | Danijela S. Kretić |
| collection | DOAJ |
| description | Understanding the factors that affect the detonation performance of high-energy molecules (HEMs) is crucial for the design of novel explosives and fuels with desirable characteristics. While molecular factors, such as the presence of specific functional groups that give organic molecules explosive properties, are key determinants of detonation characteristics, other factors like the geometry of molecules in crystal structures can also affect the high-energy properties of materials. Although it is known that slight deviations in the crystal structure geometry affect the sensitivity of nitroaromatic explosives, the influence of these variations on detonation performance remains unknown. In this study, we extracted different crystal structures of the same high-energy nitroaromatic molecules from the Cambridge Structural Database and calculated their detonation velocities and pressures using the Kamlet–Jacobs equations. Results indicated that different geometries of the same crystal structure can lead to non-negligible differences in detonation velocities and pressures. In the case of the 2,4,6-triamino-1,3,5-trinitrobenzene molecule, discrepancies in detonation pressures among different crystal structures were calculated to be 7.68%. Analysis of geometrical arrangements showed that these differences are mainly the consequence of diverse non-covalent bonding patterns that affect crystal densities. |
| format | Article |
| id | doaj-art-6eab5341dfb449ea9889b68194cc05ed |
| institution | Kabale University |
| issn | 2673-401X |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Organics |
| spelling | doaj-art-6eab5341dfb449ea9889b68194cc05ed2025-08-20T03:27:40ZengMDPI AGOrganics2673-401X2025-04-01621710.3390/org6020017Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic MoleculesDanijela S. Kretić0Marija I. Maslarević1Dušan Ž. Veljković2University of Belgrade, Faculty of Chemistry, Studentski trg 12–16, 11000 Belgrade, SerbiaUniversity of Belgrade, Faculty of Chemistry, Studentski trg 12–16, 11000 Belgrade, SerbiaUniversity of Belgrade, Faculty of Chemistry, Studentski trg 12–16, 11000 Belgrade, SerbiaUnderstanding the factors that affect the detonation performance of high-energy molecules (HEMs) is crucial for the design of novel explosives and fuels with desirable characteristics. While molecular factors, such as the presence of specific functional groups that give organic molecules explosive properties, are key determinants of detonation characteristics, other factors like the geometry of molecules in crystal structures can also affect the high-energy properties of materials. Although it is known that slight deviations in the crystal structure geometry affect the sensitivity of nitroaromatic explosives, the influence of these variations on detonation performance remains unknown. In this study, we extracted different crystal structures of the same high-energy nitroaromatic molecules from the Cambridge Structural Database and calculated their detonation velocities and pressures using the Kamlet–Jacobs equations. Results indicated that different geometries of the same crystal structure can lead to non-negligible differences in detonation velocities and pressures. In the case of the 2,4,6-triamino-1,3,5-trinitrobenzene molecule, discrepancies in detonation pressures among different crystal structures were calculated to be 7.68%. Analysis of geometrical arrangements showed that these differences are mainly the consequence of diverse non-covalent bonding patterns that affect crystal densities.https://www.mdpi.com/2673-401X/6/2/17crystal structureshigh-energy materialCambridge Structural Databasedetonation velocitydetonation pressure |
| spellingShingle | Danijela S. Kretić Marija I. Maslarević Dušan Ž. Veljković Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules Organics crystal structures high-energy material Cambridge Structural Database detonation velocity detonation pressure |
| title | Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules |
| title_full | Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules |
| title_fullStr | Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules |
| title_full_unstemmed | Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules |
| title_short | Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules |
| title_sort | small deviations in geometries affect detonation velocities and pressures of nitroaromatic molecules |
| topic | crystal structures high-energy material Cambridge Structural Database detonation velocity detonation pressure |
| url | https://www.mdpi.com/2673-401X/6/2/17 |
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