Computational Study of the Decomposition of Cyclotetramethylenetetranitramine under Impact, Friction, and Electric Fields

Abstract:

Organic CHNO-containing high energy density materials have been widely used for storing large amounts of the chemical energies which can be rapidly transformed into heat upon various external perturbations during detonation. The sensitivity of the energetic materials is subjected to considerable concern for safety and maintenance. Periodic density functional theory with the all-electron basis sets were employed in this work to unravel the impact, friction, and electric-fields induced decomposition of HMX. The minimum energy paths for the N−NO₂ homolysis reactions of HMX in the bulk and gas phases were obtained. The surface-enhanced effect on the decomposition of HMX were calculated for both (010) and (100) surfaces. A general theoretical scheme has been proposed to assess the intrinsic mechanic and electrostatic sensitivities of the pure energetic materials.

• Periodical: Advanced Materials Research (Volume 1096)
• Pages: 407-412
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1096.407
• Online since: April 2015
• Authors: Hui Hu*, Miao Miao Li, Bao Shan Wang
• Keywords: Electric Field, First-Principles, Friction, HMX, Impact, Sensitivity

References

[1] O. Sharia and M. M. Kuklja, Modeling thermal decomposition mechanisms in gaseous and crystalline molecular materials: application to β-HMX, J. Phys. Chem. B, 115 (2011) 12677–12686.

DOI: 10.1021/jp202733d

[2] D. Chakraborty, R. P. Muller, S. Dasgupta, and W. A. Goddard III, Mechanism for unimolecular decomposition of HMX (1, 3, 5, 7-Tetranitro-1, 3, 5, 7-tetrazocine), an ab initio study, J. Phys. Chem. A, 105 (2001) 1302-1314.

DOI: 10.1021/jp0026181

[3] O. Sharia and M. M. Kuklja, Surface-enhanced decomposition kinetics of molecular materials illustrated with Cyclotetramethylene-tetranitramine, J. Phys. Chem. C, 116 (2012) 11077−11081.

DOI: 10.1021/jp301723j

[4] O. Sharia and M. M. Kuklja, Rapid materials degradation induced by surfaces and voids: ab initio modeling of β-Octatetramethylenetetranitramine, J. Am. Chem. Soc., 134 (2012) 11815− 11820.

DOI: 10.1021/ja3044695

[5] B. Delley, From molecules to solids with the DMol3 approach, J. Chem. Phys., 113 (2000), 7756–7764.

DOI: 10.1063/1.1316015

[6] J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett., 77 (1996) 3865–3868.

DOI: 10.1103/physrevlett.77.3865

[7] R. Y. Yee, A. Adicoff, E. J. Dibble, Surface properties of HMX crystal. 17th Combustion meetings: papers JANNAF, (1980).