A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives
The bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bond plays an important role in the initiation of de...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2019-01-01
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| Series: | Journal of the Serbian Chemical Society |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391800059M.pdf |
| _version_ | 1828729225107996672 |
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| author | Mei Zheng Zhao Fengqi Xu Siyu Ju Xuehai |
| author_facet | Mei Zheng Zhao Fengqi Xu Siyu Ju Xuehai |
| author_sort | Mei Zheng |
| collection | DOAJ |
| description | The bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bond plays an important role in the initiation of detonation. Using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) method and dispersion-corrected density functional theory (DFT-D), the simulation of compressed TNT (2-methyl-1,3,5- -trinitrobenzene) and royal demolition explosive (RDX, hexahydro- -1,3,5-trinitro-1,3,5-triazine) crystals showed that an imbalance of the electrostatic surface potential (ESP) leads to molecular deformation and instability of the explosive under impact pressures. The average charge separation (П) of the molecules was calculated and used to demonstrate the ESP balances. Based on the BDE, П and the experimental H50 values, simple quantitative structure– sensitivity correlations were established for the nitro heterocycles, nitramines, picryl heterocycles and nitro aromatics, respectively. The fitting relationship is simple yet statistically significant with only two variables. The correlation coefficients, R2, are larger than 0.8 with F>F**(0.05) (95 % confidence intervals). |
| first_indexed | 2024-04-12T14:29:10Z |
| format | Article |
| id | doaj.art-e2b4b2574d1d47abaf47fe8129c8c7bd |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-04-12T14:29:10Z |
| publishDate | 2019-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-e2b4b2574d1d47abaf47fe8129c8c7bd2022-12-22T03:29:21ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212019-01-01841274010.2298/JSC180404059M0352-51391800059MA simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosivesMei Zheng0Zhao Fengqi1Xu Siyu2Ju Xuehai3Nanjing University of Science and Technology, School of Chemical Engineering, Key Laboratory of Soft Chemistry and Functional Materials of MOE, Nanjing, P. R. ChinaXi’an Modern Chemistry Research Institute, Laboratory of Science and Technology on Combustion and Explosion, Xi’an, P. R. ChinaXi’an Modern Chemistry Research Institute, Laboratory of Science and Technology on Combustion and Explosion, Xi’an, P. R. ChinaNanjing University of Science and Technology, School of Chemical Engineering, Key Laboratory of Soft Chemistry and Functional Materials of MOE, Nanjing, P. R. ChinaThe bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bond plays an important role in the initiation of detonation. Using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) method and dispersion-corrected density functional theory (DFT-D), the simulation of compressed TNT (2-methyl-1,3,5- -trinitrobenzene) and royal demolition explosive (RDX, hexahydro- -1,3,5-trinitro-1,3,5-triazine) crystals showed that an imbalance of the electrostatic surface potential (ESP) leads to molecular deformation and instability of the explosive under impact pressures. The average charge separation (П) of the molecules was calculated and used to demonstrate the ESP balances. Based on the BDE, П and the experimental H50 values, simple quantitative structure– sensitivity correlations were established for the nitro heterocycles, nitramines, picryl heterocycles and nitro aromatics, respectively. The fitting relationship is simple yet statistically significant with only two variables. The correlation coefficients, R2, are larger than 0.8 with F>F**(0.05) (95 % confidence intervals).http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391800059M.pdfelectrostatic surface potentialnitro explosivesdensity functional theoryenergetic compounds |
| spellingShingle | Mei Zheng Zhao Fengqi Xu Siyu Ju Xuehai A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives Journal of the Serbian Chemical Society electrostatic surface potential nitro explosives density functional theory energetic compounds |
| title | A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| title_full | A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| title_fullStr | A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| title_full_unstemmed | A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| title_short | A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| title_sort | simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives |
| topic | electrostatic surface potential nitro explosives density functional theory energetic compounds |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391800059M.pdf |
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