Molecular Dynamics Calculation on Composition B Adsorption Water

Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li

doi:doi:10.11648/j.sjc.20160403.11

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Molecular Dynamics Calculation on Composition B Adsorption Water

Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li

Published in Science Journal of Chemistry (Volume 4, Issue 3)

Received: 25 May 2016 Accepted: 3 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.

Published in	Science Journal of Chemistry (Volume 4, Issue 3)
DOI	10.11648/j.sjc.20160403.11
Page(s)	29-35
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, Sensitivity, Material Studio, Molecular Dynamics

References

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APA Style

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://article.sciencepublishinggroup.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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Author Information

Guiyun Hang

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

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

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

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

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Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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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