Science Journal of Chemistry

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Molecular Dynamics Calculation on Composition B Adsorption Water

Received: 25 May 2016    Accepted: 03 June 2016    Published: 21 June 2016
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Abstract

To research the adsorption mechanism of water on composition B crystal surfaces and the effect on mechanical properties and sensitivity of explosive, the crystal model of composition B was established by Material Studio (MS). The adsorption process was simulated and the mechanical properties, adsorption energy of different crystal surfaces, trigger bond length, interaction energy of trigger bond and cohesive energy density were got and compared. The results show that the (0 1 0) crystal surface has the best adsorption capacity, the mechanical properties decrease after adsorption and it is more obvious with the increasing of adsorbed gas number, which indicates that the mechanical properties of composition B become worse. The maximum trigger bond length decreases, while the interaction energy of trigger bond and cohesive energy density increase with the increasing of gas number, thus illustrating that the sensitivity of composition B decreases.

DOI 10.11648/j.sjc.20160403.11
Published in Science Journal of Chemistry (Volume 4, Issue 3, June 2016)
Page(s) 29-35
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Physical Chemistry, Composition B, Mechanical Properties, Sensitivity, Material Studio, Molecular Dynamics

References
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Author Information
  • Department of Nuclear Engineering, Xi’an Research Institute of High-Tech, Xi’an, Shaanxi, China

  • Department of Nuclear Engineering, Xi’an Research Institute of High-Tech, Xi’an, Shaanxi, China

  • Department of Nuclear Engineering, Xi’an Research Institute of High-Tech, Xi’an, Shaanxi, China

  • Department of Nuclear Engineering, Xi’an Research Institute of High-Tech, Xi’an, Shaanxi, China

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    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. (2016). Molecular Dynamics Calculation on Composition B Adsorption Water. Science Journal of Chemistry, 4(3), 29-35. https://doi.org/10.11648/j.sjc.20160403.11

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    ACS Style

    Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li. Molecular Dynamics Calculation on Composition B Adsorption Water. Sci. J. Chem. 2016, 4(3), 29-35. doi: 10.11648/j.sjc.20160403.11

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    AMA Style

    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. Molecular Dynamics Calculation on Composition B Adsorption Water. Sci J Chem. 2016;4(3):29-35. doi: 10.11648/j.sjc.20160403.11

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  • @article{10.11648/j.sjc.20160403.11,
      author = {Guiyun Hang and Wenli Yu and Tao Wang and Zhen Li},
      title = {Molecular Dynamics Calculation on Composition B Adsorption Water},
      journal = {Science Journal of Chemistry},
      volume = {4},
      number = {3},
      pages = {29-35},
      doi = {10.11648/j.sjc.20160403.11},
      url = {https://doi.org/10.11648/j.sjc.20160403.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.sjc.20160403.11},
      abstract = {To research the adsorption mechanism of water on composition B crystal surfaces and the effect on mechanical properties and sensitivity of explosive, the crystal model of composition B was established by Material Studio (MS). The adsorption process was simulated and the mechanical properties, adsorption energy of different crystal surfaces, trigger bond length, interaction energy of trigger bond and cohesive energy density were got and compared. The results show that the (0 1 0) crystal surface has the best adsorption capacity, the mechanical properties decrease after adsorption and it is more obvious with the increasing of adsorbed gas number, which indicates that the mechanical properties of composition B become worse. The maximum trigger bond length decreases, while the interaction energy of trigger bond and cohesive energy density increase with the increasing of gas number, thus illustrating that the sensitivity of composition B decreases.},
     year = {2016}
    }
    

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  • TY  - JOUR
    T1  - Molecular Dynamics Calculation on Composition B Adsorption Water
    AU  - Guiyun Hang
    AU  - Wenli Yu
    AU  - Tao Wang
    AU  - Zhen Li
    Y1  - 2016/06/21
    PY  - 2016
    N1  - https://doi.org/10.11648/j.sjc.20160403.11
    DO  - 10.11648/j.sjc.20160403.11
    T2  - Science Journal of Chemistry
    JF  - Science Journal of Chemistry
    JO  - Science Journal of Chemistry
    SP  - 29
    EP  - 35
    PB  - Science Publishing Group
    SN  - 2330-099X
    UR  - https://doi.org/10.11648/j.sjc.20160403.11
    AB  - To research the adsorption mechanism of water on composition B crystal surfaces and the effect on mechanical properties and sensitivity of explosive, the crystal model of composition B was established by Material Studio (MS). The adsorption process was simulated and the mechanical properties, adsorption energy of different crystal surfaces, trigger bond length, interaction energy of trigger bond and cohesive energy density were got and compared. The results show that the (0 1 0) crystal surface has the best adsorption capacity, the mechanical properties decrease after adsorption and it is more obvious with the increasing of adsorbed gas number, which indicates that the mechanical properties of composition B become worse. The maximum trigger bond length decreases, while the interaction energy of trigger bond and cohesive energy density increase with the increasing of gas number, thus illustrating that the sensitivity of composition B decreases.
    VL  - 4
    IS  - 3
    ER  - 

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