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The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study

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Abstract

The effect of crystal modifier 2,2’,4,4’,6,6’-hexanitrostillbene(HNS) on the reinforcement of crystalline 1,3,5-trinitrotoluene (TNT) was investigated by molecular simulation. The intermolecular interactions between HNS and TNT were revealed by quantum chemistry calculations in detail, strong attractive forces were found between HNS and TNT. The solid interface models of TNT/HNS along three crystalline directions were studied, the distance between HNS molecule and TNT system was narrowed after optimization; the mechanical properties were calculated, showing the mechanism of the reinforcement.

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Acknowledgments

The authors acknowledge the support of NSAF Fund (Grant No.11076002) and NSFC Fund (Grant No.51373159). The computation resources in the Simulation Center of CAEP are appreciated.

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Authors and Affiliations

  1. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621900, China

    Wen Qian, Huarong Li & Qing Ma

  2. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, China

    Yuanjie Shu

  3. Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China

    Qing Ma

Authors
  1. Wen Qian
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  2. Yuanjie Shu
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  3. Huarong Li
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  4. Qing Ma
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Correspondence to Yuanjie Shu.

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Qian, W., Shu, Y., Li, H. et al. The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study. J Mol Model 20, 2461 (2014). https://doi.org/10.1007/s00894-014-2461-8

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  • DOI: https://doi.org/10.1007/s00894-014-2461-8

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