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Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs

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Abstract

In this paper, a primary model is established for MD (molecular dynamics) simulation for the PBXs (polymer-bonded explosives) with RDX (cyclotrimethylene trinitramine) as base explosive and PS as polymer binder. A series of results from the MD simulation are compared between two PBX models, which are represented by PBX1 and PBX2, respectively, including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units. It has been found that their structural, interaction energy and mechanical properties are basically consistent between the two models. A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures, i.e., 195 K, 245 K, 295 K, 345 K, and 395 K. We have found that with the temperature increase, the maximum bond length (L max) of RDX N−N trigger bond increases, and the interaction energy (E N-N) between two N atoms of the N−N trigger bond and the cohesive energy density (CED) decrease. These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases. Therefore, we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.

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Authors and Affiliations

  1. Molecule and Material Computation Institute, Nanjing University of Science and Technology, Nanjing, 210094, China

    JiJun Xiao, Li Zhao & HeMing Xiao

  2. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China

    JiJun Xiao

  3. College of Biological, Chemical Sciences and Engineering, Jiaxing University, Jiaxing, 314001, China

    Wei Zhu

  4. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China

    Jun Chen, GuangFu Ji, Feng Zhao & Qiang Wu

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  1. JiJun Xiao
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  2. Li Zhao
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  3. Wei Zhu
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  4. Jun Chen
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Correspondence to JiJun Xiao or HeMing Xiao.

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Xiao, J., Zhao, L., Zhu, W. et al. Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs. Sci. China Chem. 55, 2587–2594 (2012). https://doi.org/10.1007/s11426-012-4797-1

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  • DOI: https://doi.org/10.1007/s11426-012-4797-1

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