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A guiding simulation research on developing promising energetic materials
Author(s) -
Liu MinHsien,
Cheng KenFa,
Chen Cheng,
Hong YawSun
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21894
Subject(s) - detonation , tatb , standard enthalpy of formation , explosive material , chemistry , density functional theory , detonation velocity , thermodynamics , computational chemistry , molecule , quantum chemistry , energetic material , organic chemistry , physics , supramolecular chemistry
This investigation is motivated by the representative synthesis reaction of 1,4,5,8‐tetranitro‐1,4,5,8‐tetraazadecalin (TNAD): ethylene diamine is replaced by 1,1,diamino‐2,2‐dinitroethene (FOX‐7) or 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) to react with glyoxal in order to subsequently obtain promising high energy density materials. The hybrid density functional theory method is used in calculations for some series of compounds with NNO 2 and CNO 2 functional groups. First, we create the corresponding Cartesian coordinates of the molecules under investigation and obtain their optimized molecular geometry; the molecular enthalpy can then be used to calculate the molecular detonation heat upon explosion. Furthermore, the target molecular volumes are obtained using the group additivity approach, which are then transferred into molecular densities. The densities and detonation heats of the corresponding energetics are carried into the Kamlet–Jacobs empirical equations to determine the related detonation velocities and detonation pressures. It was found that 10 of 14 TATB‐ and FOX7‐related molecular derivatives have detonation velocities between 9,302 and 1,1122 m/s and between 396 and 646 kbar, and are superior in performance to the traditional octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) explosive. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009