134 Papers
1K Citations
Weihua Zhu is an academic researcher from Nanjing University of Science and Technology. The author has contributed to research in topics: Density functional theory & Detonation. The author has an hindex of 25, co-authored 131 publications.
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Papers
External electric field induced conformational changes as a buffer to increase the stability of CL-20/HMX cocrystal and its pure components
TL;DR: In this article, the effects of the external electric field (EEF) on CL-20/HMX cocrystal and its pure components were investigated by molecular dynamics simulations. And the results showed that there exists sudden conformational changes at the EEF intensity of 0.3 and 0.9 V/A.
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Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane
Qiong Wu,Weihua Zhu,Heming Xiao +2 more
TL;DR: The results show that -NO2 or -NH2 is an effective substituent for increasing the gas-phase HOFs of the title compounds, especially -NO3 group, and an analysis of the BDE of the weakest bonds indicates that the substitution of the - NH2 groups and replacing the -NO1 groups of N-NO2 by the -NH1 groups are favorable for improving their thermal stability.
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Comparative Theoretical Studies on Energetic Ionic Salts Composed of Heterocycle-Functionalized Nitraminofurazanate-Based Anions and Triaminoguanidinium Cation
TL;DR: In this paper, density functional theory and volume-based thermodynamics calculations have been performed to study the crystal densities, heats of formation (HOFs), energetic properties, thermodynamics of formation, and impact sensitivity for the salts composed of heterocycle-functionalized nitraminofurazanate-based anions and triaminoguanidinium cation.
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Designing and screening novel explosives with high energy and low sensitivity by appropriately introducing N-oxides, amino groups, and nitro groups into s-heptazine
Qiong Wu,Weihua Zhu,Heming Xiao +2 more
TL;DR: In this article, the authors presented a useful strategy to design novel explosives by incorporating N-oxides, nitro groups, and amino groups into s-heptazine, which can generate new explosives with excellent performance and low sensitivity.
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