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Theoretical studies of novel high energy density materials based on oxadiazoles

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Abstract

In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P, detonation velocity D, detonation heat Q), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N3 group has the greatest improvement in HOF. For the detonation performances, the directly linked -N=N- and -NH-NH- were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic groups changing influenced differently. In general, the introduction of nitro groups contributes to the improvement of the detonation performance of the compounds. In this study, the compounds containing the highest amount of nitro groups were found to have better detonation performance than their counterparts and were not significantly different from RDX and HMX.

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Availability of data and material

The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

This study was supported by the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (No. 20KJB620001) and the National Natural Science Foundation of China (Grant No. 11702129).

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Authors and Affiliations

  1. College of Safety Science and Engineering, Nanjing Tech University, Nanjing, 211816, China

    Wenxin Xia, Renfa Zhang, Xiaosong Xu, Congming Ma, Peng Ma, Yong Pan & Juncheng Jiang

  2. Wisdom Pharmaceutical Co., Ltd., Nantong, China

    Congming Ma

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  1. Wenxin Xia
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  4. Congming Ma
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Contributions

Wenxin Xia: software, data curation, writing—original draft preparation, formal analysis; Congming Ma: conceptualization, methodology, Peng Ma: resources, project administration; Renfa Zhang: investigation, formal analysis; Xiaosong Xu: investigation, validation; Yong Pan: resources; Juncheng Jiang: resources, supervision

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Correspondence to Congming Ma or Peng Ma.

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Xia, W., Zhang, R., Xu, X. et al. Theoretical studies of novel high energy density materials based on oxadiazoles. J Mol Model 27, 204 (2021). https://doi.org/10.1007/s00894-021-04805-1

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