Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen

Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li

doi:doi:10.11648/j.ajac.20160404.12

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Molecular Dynamics Research on Composition B Adsorption Oxygen and Nitrogen

Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li

Published in American Journal of Applied Chemistry (Volume 4, Issue 4)

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), 2024. Published by Science Publishing Group

Keywords

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

References

[1]	Liang Yanhui, Zhang Jianguo, Feng Xiaojun, Zhang Tonglai, Wang Shiying, Tang Zhan, Liu Rui, “Studies on thermal decomposition of composition B using different thermal analysis methods,” Chin. J. Explos. Propellants, vol. 35, pp. 9-14, 2012.
[2]	Ren Xiaoning, Chang Hai, Shao Yinghui, Wang Keyong, Wang Hongxing, “Aging behavior of modified composition B explosive charge,” Chin. J. Explos. Propellants, vol. 36, pp. 37-41, 2013.
[3]	Discover Accelrys. Material Studio 3.0, San Diego, CA, 2004.
[4]	Zhao Li, Xiao Jijun, Chen Jun, Ji Guangfu, Zhu Wei, Zhao Feng, Wu Qiang, Xiao Heming, “Molecular dynamics study on the relationships of modeling, structural structure and energy properties with sensitivity for RDX-based PBXs,” Sci. Sinica Chem, vol. 43, pp. 576-584, 2013.
[5]	Xiao Jijun, Wang Wenrui, Chen Jun, Ji Guangfu, Zhu Wei, Xiao Heming, “Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation,” Physica B, vol. 407, pp. 3504-3509, 2012.
[6]	Xiao Jijun, Zhao Li, Zhu Wei, Chen Jun, Ji Guangfu, Zhao Feng, Wu Qiang, Xiao Heming, “Molecular dynamics study on the relationships of modeling, structural and energy properties with sensitivity for RDX-based PBXs,” Sci. China Chem, vol. 55, pp. 2587-2594, 2012.
[7]	Zhang Xiang, Wang Yuling, “Molecular dynamics simulation of adsorption of mixed gases on JOB-9003 surfaces,” Chin. J. Explos. Propellants, vol. 37, pp. 48-52, 2014.
[8]	Xu Xiaojuan, Xiao Jijun, Huang Hui, Li Jinshan, Xiao Heming, “Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs-primary theoretical studies on HEDM formulation design,” Sci. China Ser B Chem, vol. 50, pp. 737-745, 2007.
[9]	Zhu Wei, Liu Dongmei, Xiao Jijun, Zhao Xiaobin, Zheng Jian, Zhao Feng, Xiao Heming, “Molecular dynamics study on sensitivity criterion, thermal expansion and mechanical properties of multi-component high energy systems,” Chin. J. Energ. Mater, vol. 22, pp. 582-587, 2014.
[10]	Xiao Jijun, Li Songyuan, Chen Jun, Ji Guangfu, Zhu Wei, Zhao Feng, Wu Qiang, Xiao Heming, “Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs,” J. Mol. Model, vol. 19, pp. 803-809, 2013.
[11]	Wang Yuling, Guo yanan, “Effects of surface adsorption on mechanical properties of JO-9159 explosive by molecular dynamics simulation,” Chin. J. Explos. Propellants, vol. 39, pp. 80-85, 2016.
[12]	Xu Xiaojuan, Xiao Heming, Xiao Jijun, Zhu Wei, Huang Hui, Li Jinshan, “Molecular dynamics simulations for pure ε-CL-20 and ε-CL-20-based PBXs,” J. Phys. Chem. B, vol. 110, pp. 7203-7207, 2006.
[13]	Xu Xiaojuan, Xiao Jijun, Huang Hui, Li Jinshan, Xiao Heming, “Molecular dynamic simulations on the structures and properties of ε-CL-20 (0 0 1)/F2314 PBX,” J. Hazard. Mater, vol. 175, pp. 423-428, 2010.
[14]	Sun H, “Compass: An ab initio force-field optimized for condense-phase applications- overview with details on alkanes and benzene compounds,” J. Phys. Chem. B, vol. 102, pp. 7338-7364, 1998.
[15]	Sun H, Ren P, Fried J R, “The COMPASS Force Field: Parameterization and validation for phosphazenes,” Comput. Theore. Polym. Sci, vol. 8, pp. 229-246, 1998.
[16]	Bunte S W, Sun H, “Molecular modeling of energetic materials: the parameterization and validation of nitrate esters in the COMPASS Forcefield,” J. Chem. Chem. B, vol. 104, pp. 2477-2489, 2000.
[17]	Bowden F P, Yoffe A D, “Initiation and growth of explosion in liquids and solids,” Cambridge: Cambridge University Press, 1952.
[18]	Kamlet M J, Adoiph H G, “The relationship of impact sensitivity with structure of organic high explosives,” Propellants, Explos., Pyrotech, vol. 4, pp. 30-34, 1979.
[19]	Mullay J, “Relationship between impact sensitivity and molecular electronic structure,” Propellants, Explos., Pyrotech, vol. 12, pp. 121-124, 1987.
[20]	Owens F J, Jayasuriya K, Abrahmsen L, “Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules,” Chem. Phys. Lett, vol. 116, pp. 434-438, 1985.
[21]	Xiao Heming, Wang Zunyao, Yao Jianmin, “Quantum chemical study on sensitivity and stability of aromatic nitro explosives I: nitro derivatives of amino-benzenes,” Acta Chim. Sinica, vol. 43, pp. 14-18, 1985.
[22]	Turner A G, Davis L P, “Thermal decomposition of TNT: use of 1-nitropropene to model the initial stages of decomposition,” J. Am. Chem. Soc, vol. 106, pp. 5447-5451, 1984.

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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

Guiyun Hang

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

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

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

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

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Plain Text BibTeX RIS

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

Copy | Download

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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download