| Cite this article as: Li Hong-Yan,Lu Mei,Bao Shi-Yuan,Liu Fu-Sheng,Liu Zheng-Tang,Bai Zhi-Xin,Liu Qi-Jun. First-principles calculations of effects of substituents on impact sensitivity of energetic materials [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036001 (in Chinese) |
| First-principles calculations of effects of substituents on impact sensitivity of energetic materials |
| Hits 546 Download times 109 Received:August 14, 2023 Revised:August 24, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036001 |
| Key Words
Energetic materials Impact sensitivity Substituent Mechanical properties Electronic properties |
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| Abstract
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| The type and position of substituents will affect the molecular structure and chemical bond strength of energetic materials, and thus affect their impact sensitivity. In this paper, the influence of amino group and methyl group on impact sensitivity of trinitrobenzene energetic materials is analyzed based on first principles. According to the calculated elastic constants, the volume modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (v) are obtained by Voigt-Reuss-Hill averaging method. Subsequently, the effects of the type and quantity of amino and methyl substituents on mechanical parameters, band structures, and density of states are analyzed. To a certain extent, the number of amino groups is negatively correlated with the impact sensitivity, but positively correlated with the band gap width, and the impact sensitivity of a group of amino polynitroaromatic materials can be judged by comparing the band gap values. In comparison to amino groups, the number of methyl groups displays a stronger correlation with mechanical properties and exerts a more significant influence on the total density of states. Although no direct correlation is observed between the number of methyl groups and the material's impact sensitivity, it does exhibit a negative correlation with the band gap width. Therefore, the impact sensitivity of a group of nitroaromatic energetic materials containing methyl substituents cannot be solely determined based on the magnitude of the band gap value. |
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