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

Guiyun Hang; Wenli Yu; Tao Wang; Zhen Li

doi:doi:10.11648/j.wjac.20170201.11

| Peer-Reviewed

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

Guiyun Hang, Wenli Yu, Tao Wang, Zhen Li

Published in World Journal of Applied Chemistry (Volume 2, Issue 1)

Received: 1 November 2016 Accepted: 29 December 2016 Published: 20 January 2017

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

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.

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

Keywords

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

References

[1]	Discover Accelrys, Materials Studio 3.0, San Diego, CA, 2004.
[2]	X. F. Ma, F. Zhao, J. J. Xiao, G. F. Ji, W. Zhu, H. M. Xiao, “Simulation study on structure and property of HMX based multi components PBX,” Explos. Shock Waves, vol. 27, pp. 109-115, 2007.
[3]	F. Chen, J. L. Wang, L. Z. Chen, M. L. Duan, Z. X. Wei, B. C. Ren, “Molecular dynamics simulation of mechanical properties and binding energies of ε-CL-20 /F2311 PBXs,” J. Atomic Mol. Phys. vol. 32, pp. 360-365, 2015.
[4]	D. X. Wang, S. S. Chen, L. J. Li, S. H. Jin, “Simulation on the mechanical behavior of the interface structure in ε-HNIW/F2311 PBX,” Trans. Beijing Inst. of Tech. vol. 35, pp. 213-217, 2015.
[5]	D. M. Liu, L. Zhao, J. J. Xiao, J. Chen, G. F. Ji, W. Zhu, F. Zhao, Q. Wu, H. M. Xiao, “Sensitivity criterion and mechanical properties prediction of HMX and RDX crystals at different temperatures- comparative study with molecular dynamics simulation,” Chem. J. Chin. Univer. vol. 34, pp. 2558-2565, 2013.
[6]	Y. Zhou, X. P. Long, X. W. Wei, “Theoretical study on the diffusive transport of 2, 4, 6-trinitrotoluene in polymer-bonded explosive,” J. Mol. Model. vol. 17, pp. 3015-3019, 2011.
[7]	Y. H. Yu, S. S. Chen, X. Li, J. P. Zhu, H. Liang, X. X. Zhang, Q. H. Shu, “Molecular dynamics simulations for 5, 5′-bistetrazole-1, 1′-diolate (TKX-50) and its PBXs,” RSC Adv. vol. 6, pp. 20034-20041, 2016.
[8]	J. J. Xiao, X. F. Ma, W. Zhu, Y. C. Huang, H. M. Xiao, H. Huang, J. S. Li, “Molecular dynamics simulations of polymer-bonded explosives (PBXs): modeling, mechanical properties and their dependence on temperatures and concentrations of binders,” Propellants, Explos., Pyrotech., vol. 32, pp. 355-359, 2007.
[9]	J. J. Xiao, S. Y. Li, J. Chen, G. F. Ji, W. Zhu, F. Zhao, Q. Wu, H. M. Xiao, “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.
[10]	T. Sun, J. J. Xiao, F. Zhao, H. M. Xiao, “Molecular dynamics simulation of compatibility, interface interactions and mechanical properties of CL-20/DNB cocrystal based PBXs,” Chin. J. Energ. Mater. vol. 23, pp. 309-314, 2015.
[11]	J. J. Xiao, L. Zhao, W. Zhu, J. Chen, G. F. Ji, F. Zhao, Q. Wu, H. M. Xiao, “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.
[12]	T. Sun, Q. Liu, J. J. Xiao, F. Zhao, H. M. Xiao, “Molecular dynamics simulation of interface interactions and mechanical properties of CL-20/HMX cocrystal and its based PBXs,” Acta Chim. Sinica, vol. 72, pp. 1036-1042, 2014.
[13]	S. Ma, Y. J. Li, Y. Li, Y. J. Luo, “Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics,” J. Mol. Model. vol. 22, pp. 43, 2016.
[14]	W. Zhu, J. J. Xiao, W. H. Zhu, H. M. Xiao, “Molecular dynamics simulations of RDX and RDX-based plastic-bonded explosives,” J. Hazard. Mater. vol. 164, pp. 1082-1088, 2009.
[15]	S. C. Chang, P. B. Henry, “A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction,” Acta Cryst. B, vol. 26, pp. 1235-1240, 1970.
[16]	H. H. Cady, A. C. Larson, D. T. Cromer, “The crystal of α-HMX and a refinement of the structure of β-HMX,” Acta Cryst. vol. 16, pp. 617-623, 1963.
[17]	X. Zhang, Y. L. Wang, “Molecular dynamics simulation of adsorption of mixed gases on JOB-9003 surfaces,” Chin. J. Explos. Propellants, vol. 37, pp. 48-52, 2014.
[18]	H. Sun, “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.
[19]	H. Sun, P. Ren, J. R. Fried, “The COMPASS Force Field: Parameterization and validation for phosphazenes,” Comput. Theore. Polym. Sci, vol. 8, pp. 229-246, 1998.
[20]	S. W. Bunte, H. Sun, “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.
[21]	J. H. Weiner, “Statistical Mechanics of Elasticity,” John Wiley, New York, 1983.
[22]	J. L. Wu, “Mechanics of Elasticity,” Tongji University Press, Shanghai, 1993.
[23]	L. Qiu, H. M. Xiao, “Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX- based PBXs,” J. Hazard. Mater. vol. 164, pp. 329-336, 2009.
[24]	X. J. Xu, J. J. Xiao, H. Huang, J. S. Li, H. M. Xiao, “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., vol. 50, pp. 737-745, 2007.
[25]	X. J. Xu, J. J. Xiao, H. Huang, J. S. Li, H. M. Xiao, “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

Cite This Article

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download

Author Information

Guiyun Hang

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

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

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

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

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download