World Journal of Applied Chemistry

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Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures

Received: 01 November 2016    Accepted: 29 December 2016    Published: 20 January 2017
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Abstract

To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.

DOI 10.11648/j.wjac.20170201.11
Published in World Journal of Applied Chemistry (Volume 2, Issue 1, February 2017)
Page(s) 1-6
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), 2024. Published by Science Publishing Group

Keywords

Physical Chemistry, JOB-9003 Explosive, Mechanical Properties, Binding Energy, Materials Studio, Molecular Dynamics

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

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

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

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

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    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. (2017). Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures. World Journal of Applied Chemistry, 2(1), 1-6. https://doi.org/10.11648/j.wjac.20170201.11

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    ACS Style

    Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li. Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures. World J. Appl. Chem. 2017, 2(1), 1-6. doi: 10.11648/j.wjac.20170201.11

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    AMA Style

    Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li. Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures. World J Appl Chem. 2017;2(1):1-6. doi: 10.11648/j.wjac.20170201.11

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  • @article{10.11648/j.wjac.20170201.11,
      author = {Guiyun Hang and Wenli Yu and Tao Wang and Zhen Li},
      title = {Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures},
      journal = {World Journal of Applied Chemistry},
      volume = {2},
      number = {1},
      pages = {1-6},
      doi = {10.11648/j.wjac.20170201.11},
      url = {https://doi.org/10.11648/j.wjac.20170201.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.wjac.20170201.11},
      abstract = {To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.},
     year = {2017}
    }
    

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  • TY  - JOUR
    T1  - Molecular Dynamics Calculation on Mechanical Properties and Binding Energy of JOB-9003 Explosive at Different Temperatures
    AU  - Guiyun Hang
    AU  - Wenli Yu
    AU  - Tao Wang
    AU  - Zhen Li
    Y1  - 2017/01/20
    PY  - 2017
    N1  - https://doi.org/10.11648/j.wjac.20170201.11
    DO  - 10.11648/j.wjac.20170201.11
    T2  - World Journal of Applied Chemistry
    JF  - World Journal of Applied Chemistry
    JO  - World Journal of Applied Chemistry
    SP  - 1
    EP  - 6
    PB  - Science Publishing Group
    SN  - 2637-5982
    UR  - https://doi.org/10.11648/j.wjac.20170201.11
    AB  - To research the effect of temperature on mechanical properties and binding energy of JOB-9003 explosive, the crystal model of JOB-9003 explosive was established by Materials Studio (MS). Molecular dynamics simulation was applied to investigate the mechanical properties and binding energy of explosive by COMPASS (condensed-phase optimized molecular potentials for atomistic simulation studies) force field at different temperatures (195 K, 245 K, 295 K, 345 K, 395 K, 445 K). The results show that with the increasing of temperature, the mechanical properties (tensile modulus, shear modulus, bulk modulus and Cauchy pressure) of JOB-9003 explosive decrease gradually, which indicates that the rigidity and hardness of the explosive becomes worse, while the toughness and plastic property becomes better and it agrees with theoretical analysis result, thus illustrating that MD simulation can be used to predict the mechanical properties of JOB-9003 explosive. The results of binding energy show that the binding energy decreases with the increasing of temperature, thus indicating that the stability of explosive becomes worse. In other words, the increasing of temperature has a negative effect on mechanical properties and binding energy of JOB-9003 explosive. This paper could provide some theoretical references and technological support for the comprehensive assessment of mechanical properties and stability of explosives.
    VL  - 2
    IS  - 1
    ER  - 

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