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A New Computer Code for Assessment of Energetic Materials with Crystal density, Condensed Phase Enthalpy of Formation, and Activation Energy of Thermolysis
Author(s) -
Keshavarz Mohammad H.,
Motamedoshariati Hadi,
Moghayadnia Reza,
Ghanbarzadeh Majid,
Azarniamehraban Jamshid
Publication year - 2013
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.201100156
Subject(s) - decomposition , thermal decomposition , crystal (programming language) , enthalpy , source code , code (set theory) , hydrogen , energetic material , thermodynamics , phase (matter) , chemistry , materials science , computer science , physics , organic chemistry , explosive material , set (abstract data type) , programming language , operating system
Crystal density and enthalpy of formation of the condensed phase of energetic compounds are two important input parameters for the performance prediction in several computer codes for rapid hazard assessment of energetic materials. A novel easy‐to‐handle user‐friendly computer code in Visual Basic is introduced to predict these parameters for various energetic compounds including nitroaliphatics, nitrate esters, nitramines, polynitroarenes, and polynitroheteroarenes. The calculated values can be used as inputs for other thermochemical/hydrodynamic computer codes. This computer code is also able to calculate the activation energies of thermal decomposition of polynitroarenes and nitramines in condensed state. The number of carbon, hydrogen, oxygen, and nitrogen atoms and specification of some molecular fragments are input parameters for this code without using any experimental data. The new algorithms on the base of easy‐to‐get input parameters are tested for some new energetic compounds, which provide more reliable results as compared to the best available methods.