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Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen

Received: 17 May 2016     Accepted: 25 May 2016     Published: 21 June 2016
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Abstract

To research the adsorption mechanism of oxygen and nitrogen 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 of composition B before and after adsorption, adsorption energy of different crystal surfaces, maximum trigger bond length distribution, 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 increases, while the interaction energy of trigger bond and cohesive energy density decrease after adsorption, thus illustrating that the sensitivity of composition B increases.

Published in American Journal of Applied Chemistry (Volume 4, Issue 4)
DOI 10.11648/j.ajac.20160404.12
Page(s) 125-131
Creative Commons

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), 2016. Published by Science Publishing Group

Keywords

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

References
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  • APA Style

    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. (2016). Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen. American Journal of Applied Chemistry, 4(4), 125-131. https://doi.org/10.11648/j.ajac.20160404.12

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    ACS Style

    Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li. Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen. Am. J. Appl. Chem. 2016, 4(4), 125-131. doi: 10.11648/j.ajac.20160404.12

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    AMA Style

    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen. Am J Appl Chem. 2016;4(4):125-131. doi: 10.11648/j.ajac.20160404.12

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  • @article{10.11648/j.ajac.20160404.12,
      author = {Guiyun Hang and Wenli Yu and Tao Wang and Zhen Li},
      title = {Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen},
      journal = {American Journal of Applied Chemistry},
      volume = {4},
      number = {4},
      pages = {125-131},
      doi = {10.11648/j.ajac.20160404.12},
      url = {https://doi.org/10.11648/j.ajac.20160404.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20160404.12},
      abstract = {To research the adsorption mechanism of oxygen and nitrogen 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 of composition B before and after adsorption, adsorption energy of different crystal surfaces, maximum trigger bond length distribution, 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 increases, while the interaction energy of trigger bond and cohesive energy density decrease after adsorption, thus illustrating that the sensitivity of composition B increases.},
     year = {2016}
    }
    

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  • TY  - JOUR
    T1  - Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen
    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.ajac.20160404.12
    DO  - 10.11648/j.ajac.20160404.12
    T2  - American Journal of Applied Chemistry
    JF  - American Journal of Applied Chemistry
    JO  - American Journal of Applied Chemistry
    SP  - 125
    EP  - 131
    PB  - Science Publishing Group
    SN  - 2330-8745
    UR  - https://doi.org/10.11648/j.ajac.20160404.12
    AB  - To research the adsorption mechanism of oxygen and nitrogen 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 of composition B before and after adsorption, adsorption energy of different crystal surfaces, maximum trigger bond length distribution, 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 increases, while the interaction energy of trigger bond and cohesive energy density decrease after adsorption, thus illustrating that the sensitivity of composition B increases.
    VL  - 4
    IS  - 4
    ER  - 

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

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

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

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

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