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High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics
Author(s) -
Roknabadi Akbar Gholami,
Keshavarz Mohammad Hossein,
Esmailpour Karim,
Zamani Mehdi
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201601447
Subject(s) - detonation , detonation velocity , melting point , thermodynamics , enthalpy , enthalpy of fusion , sublimation (psychology) , standard enthalpy of formation , density functional theory , melting temperature , energetic material , deflagration , heat capacity , materials science , chemistry , fusion , explosive material , computational chemistry , organic chemistry , physics , psychology , linguistics , composite material , psychotherapist , philosophy
In this article, density functional theory (DFT) and electrostatic potential (ESP) analysis are used to predict enthalpy of sublimation, crystal density and enthalpy of formation for some isomers of 20 new derivatives of nitroazacubane as new high performance energetic compounds. These data are used to predict detonation and physicothermal properties of the mentioned compounds, including heat, pressure, velocity and temperature of detonation as well as deflagration temperature, melting point and entropy of fusion through appropriate theoretical methods. The predicted properties are compared with octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) as one of well‐known high performance energetic compounds. Detonation performance of nitroazacubane compounds are surprisingly much higher than HMX, which confirm that they can be introduced as novel high performance energetic compounds.