Study of the Chemical Properties of RDX High-Energy Element and its Derivatives with Different Nanostructures of Mass by Functional Density Theory

Document Type: Research Paper

Author

Centre of Research in Energetic materials, Universiti Teknologi Petronas, Seri Iskandar 32610, Perak, Malaysia.

Abstract

In this research, RDX energy derivatives with different carbon nanoparticles under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.

Keywords


[1] A. Kar, Y.R. Smith, V.R. Subramanian,Environ. Sci. Technol., 43, 3260 (2009).

[2] G. Natu, Y. Wu, J. Phys. Chem. C, 114,6802 (2010).

[3] N.K. Youn, J.E. Heo, O.S. Joo, H. Lee, J.Kim, B.K. Min, J. Hazard. Mater., 177, 216 (2010) .

[4] H. Irie, T. Shibanuma, K. Kamiya,S.Miura, T. Yokoyama, K. Hashimoto ,Appl. Catal. B, 96, 142 (2010).

[5] Y. Lin, H. Lee, J. Hazard. Mater.179, 462(2010).

[6] S. Liu, L. Yang, S. Xu, S. Luo, Q. Cai,Electrochem. Commun., 111, 748 (2009).

[7] M. Numata, R. Takahashi, I. Yamada, K.Nakanishi, S. Sato, Appl. Catal. A Gen., 38, 366 (2010).

[8] K.L. Miller, C.W. Lee, J.L. Falconer, J.W.Medlin, J. Catal., 275, 294 (2010).

[9] J.B. Zhong, Y. Lu, W.D. Jiang, Q.M.Meng, Y. He, J.Z. Li, Y.Q. Chen, J. Hazard.Mater., 168, 1632 (2009).

[10] S. Navalon, M. Miguel, R. Martin, M.Alvaro, H. Garcia, J. Am. Chem. Soc., 133, 2218 (2011).

[11] Z. Yao, F. Jia, Y. Jiang, C. Li, Z. Jiang, X. Bai, Appl. Surf. Sci., 256, 1793 (2010).

[12] B. Zhao, G. Mele, I. Pio, J. Li, L.Palmisano, G. Vasapollo, J. Hazard. Mater. 17, 569 (2010)