Molecular Dynamics Calculation on Composition B Adsorption Water
Science Journal of Chemistry
Volume 4, Issue 3, June 2016, Pages: 29-35
Received: May 25, 2016; Accepted: Jun. 3, 2016; Published: Jun. 21, 2016
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Authors
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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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.
Keywords
Physical Chemistry, Composition B, Mechanical Properties, Sensitivity, Material Studio, Molecular Dynamics
To cite this article
Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li, Molecular Dynamics Calculation on Composition B Adsorption Water, Science Journal of Chemistry. Vol. 4, No. 3, 2016, pp. 29-35. doi: 10.11648/j.sjc.20160403.11
Copyright
Copyright © 2016 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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