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International Journal of Frontiers in Engineering Technology, 2022, 4(8); doi: 10.25236/IJFET.2022.040806.

Molecular dynamics study on the effect of temperature on the properties of TATB and PBX


Jiahao Yang, Yuling Wang

Corresponding Author:
Jiahao Yang

Xi'an Research Institute of High Technology, Nuclear Engineering College, Xi'an 710025, China


In order to study the effect of temperature on the properties of PBX explosive, three models of TATB pure crystal, JB-9014 coated and mixed structure were established by using material studio (MS) software. Molecular dynamics calculations were carried out at different temperatures (255k, 275k, 295k, 315K, 335k and 355k) using compass II force field. The initiation bond length, bonding diatomic energy, cohesive energy density and mechanical properties of different structures were obtained and compared. The results show that compared with TATB pure crystal, the two PBX structures have less change in the initiation bond length, and the density of bonding diatomic energy and cohesive energy is significantly reduced, and the sensitivity is higher. The results of mechanical properties show that the two PBX structures have less rigidity, stronger elasticity and better ductility compared with TATB pure crystal, which is conducive to the processing and transportation of explosives. In addition, with the increase of temperature, the sensitivity of the two PBX structures increases, the stability becomes worse, and the influence on the mechanical properties tends to be complex.


Physical chemistry; TATB explosive; Material Studio; Molecular dynamics; mechanical property

Cite This Paper

Jiahao Yang, Yuling Wang. Molecular dynamics study on the effect of temperature on the properties of TATB and PBX. International Journal of Frontiers in Engineering Technology (2022), Vol. 4, Issue 8: 38-47. https://doi.org/10.25236/IJFET.2022.040806.


[1] Bedrov D, Borodin O, Smith G D, et al. A molecular dynamics simulation study of crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene as a function of pressure and temperature [J]. The Journal of Chemical Physics, 2009, 131(22): 224703

[2] Fedorov I A, Zhuravlev Y N. Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations [J]. Chemical Physics, 2014, 436/437: 1–7.

[3] Zhu L. Study on electronic structures and properties of explosive molecules of TATB series [D]. Wuhan: Wuhan University of Technology, 2005.

[4] Wang J, Wang Y Q, Qiao Z Q, et al. Self-assembly of TATB 3D architectures via micro-channel crystallization and a formation mechanism [J]. CrystEngComm, 2016, 18(11): 1953–1957.

[5] Nandi A K, Kasar S M, Thanigaivelan U, et al. Formation of the sensitive impurity 1, 3, 5-triamino-2-chloro-4, 6-dinitrobenzene in pilot plant TATB production [J]. Organic Process Research & Development, 2012, 16(12): 2036–2042.

[6] Gao D Y, Xu R, Dong H S, et al. Detonation performance of TATB, TCTNB and TCDNB [J]. Chinese Journal of Explosives & Propellants, 2005, 28(2): 68–71.

[7] Badgujar D M, Talawar M B, Asthana S N, et al. Advances in science and technology of modern energetic materials: an overview [J]. Journal of Hazardous Materials, 2008, 151(2/3): 289–305.

[8] Huang Y F, Wang X F, Feng X J, et al. Preset research and perspective of the high-temperature heat-resistance explosive [J]. Explosive Materials, 2012, 41(6): 1–4.

[9] Xiao J J, Gu C G, Fang G Y, et al. Theoretical study on binding energies and mechanical properties of TATB-based PBX[J]. Journal of Molecular Science, 2006, 63(6):439-444.

[10] Huang Y C, Ying-Jie H U, Xiao J J, et al. Molecular Dynamics Simulation of Binding Energy of TATB-based PBX[J]. Acta Physico-chimica Sinica, 2005.

[11] Bower J K, Kolb J R, Pruneda C O. Polymeric Coatings Effect on Surface Activity and Mechanical Behavior of High Explosives[J]. Industrial & Engineering Chemistry Product Research & Development, 1980, 19(3):326-329.

[12] Zhang Zhaoyang, Shu Yuanjie, Zhao Xiaodong, et al. Kinetic simulation of adsorption of two fluoropolymers on the surface of TATB crystals[J]. Energy Containing Materials, 2005, 13(4):4.

[13] Huang YC, Hu YJ, Xiao JJ, et al. Molecular dynamics simulation of the binding energy of TATB-based PBX[J]. Journal of Physical Chemistry, 2005, 21(4):5.

[14] Hong Huiling. Molecular dynamics simulation of the mechanical properties of polymer-bonded explosives [D]. Chongqing University of Posts and Telecommunications.

[15] Hang G Y, Yu W L, Wang T, et al. Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL- 20/TNT cocrystal and composite explosives by molecular dynamics simulation[J]. Journal of Molecular Modeling, 2017, 23(10):281.

[16] H. H. Cady, A. C. Larson. The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene[J]. Acta Cryst, 1965,18(Pt 3).

[17] Xiao Heming, Zhu Weihua, Xiao Jijun, et al. From molecular, crystalline to composite materials[J]. Energy Containing Materials, 2012, 20(5):14.

[18] Jiang W.C., Chen H., Zhang W. B.. First-principles study of phonon spectra and specific heat capacity of TATB crystals[J]. Journal of Physics, 2016(12): 9.

[19] Stephen A D, Srinivasan P , Kumaradhas P . Bond charge depletion, bond strength and the impact sensitivity of high energetic 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) molecule: a theoretical charge density analysis[J]. Computational & Theoretical Chemistry, 2011, 967(2-3): 250-256.

[20] Wu, J. L.. Elastic Mechanics. 3rd edition [M]. Higher Education Press, 2016.