Premium
Effect of Nitrogen‐Doping on Detonation and Stability Properties of CL‐20 Derivatives from a Theoretical Viewpoint
Author(s) -
Hao MengYao,
Chi WeiJie,
Tian Meng,
Li ZeSheng
Publication year - 2017
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201700056
Subject(s) - detonation , detonation velocity , doping , nitrogen , bond dissociation energy , thermal stability , dissociation (chemistry) , materials science , analytical chemistry (journal) , standard enthalpy of formation , sensitivity (control systems) , thermodynamics , chemistry , explosive material , physics , organic chemistry , optoelectronics , engineering , electronic engineering
Six nitrogen‐doping CL‐20 derivatives were designed and investigated as energetic materials at B3LYP/6‐31G** level based on the density functional theory method. Results show that nitrogen‐doping derivatives exhibit high crystal densities (1.98∼2.18 g cm −3 ) and positive heats of formation (451.68∼949.68 kJ mol −1 ). Among nitrogen‐doping derivatives, 2,4,6,8,10,12‐hexanitro‐2,4,6,8,9,10,12‐heptaazaisowurtzitane(A1), 2,4,6,8,10,12‐hexanitro‐2,3,4,6,8,9,10,12‐octaazaisowurtzitane(B1) and 2,4,6,8,10,12‐hexanitro‐1,2,3,4,6,8,9,10,12‐nonaazaisowurtzitane(C1) possess better detonation velocity and pressure than CL‐20, and A1 gives the best performance ( D K‐J•A1 =9.6 km s −1 ; P K‐J•A1 =43.07 GPa). Moreover, the specific impulse, brisance, and power of N‐doping CL‐20 derivatives are also higher than that of CL‐20. The thermal stability and sensitivity of nitrogen‐doping molecules were analyzed via the bond dissociation energy ( BDE ), the characteristic height (h 50 ) and electrostatic sensitivity ( E ES ). The results indicate that the stability of A1, B1 and 2,4,6,8,10,12‐hexanitro‐1,2,3,4,6,7,8,9,10,12‐decaazaisowurtzitane(D1) is comparable with that of CL‐20. Considering detonation performance and stability, A1 and B1 may be promising candidates as energetic materials with superior detonation performance and favorable stability.