Journal of Northeastern University Natural Science ›› 2016, Vol. 37 ›› Issue (6): 824-827.DOI: 10.12068/j.issn.1005-3026.2016.06.014

• Materials & Metallurgy • Previous Articles     Next Articles

Molecular Design and Explosive Properties of N8 Isomers as Potential High Energy Density Materials

WANG Xiao-lin1, GAO Yuan2, JIANG Wei1, ZHAO Xiao-lei3   

  1. 1. School of Chemistry, Beijing Institute of Technology, Beijing 100081, China; 2. Beijing Vocational College of Agriculture, Beijing 102442, China; 3. School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000, China.
  • Received:2014-10-19 Revised:2014-10-19 Online:2016-06-15 Published:2016-06-08
  • Contact: WANG Xiao-lin
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Abstract: Twenty novel N8 molecular structures with different shapes of ring, cage, ladder and etc are designed. Three high-precision quantum chemistry methods are used to optimize these structures and six thermodynamic stable molecular configurations have been screened out from them. Then the reliable theoretical predictions of their structural, electronic and explosive properties are performed to obtain the optimal structural parameters, energy, density, heat of formation and detonation velocity and pressure. The results show that a planar double five-membered cyclic structure has the most thermal stability among the six N8 isomers because it has the lowest molecular tension, the minimum total energy and the maximum HOMO-LUMO energy gap. Moreover, the double five-membered cyclic and cubic structures possess the minimum and maximum heat of formation, respectively. It is also found that the theoretical values of detonation velocity and pressure of these six N8 molecules are greater than those of the hexogen and octogen, which are well-known explosives. Therefore, the six N8 molecules can be considered as potential excellent pollution-free candidates for high energetic materials.

Key words: high energy density materials, quantum chemistry, thermal stability, molecular orbital; detonation velocity and pressure

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