A New Computer Code for Assessment of Energetic Materials with Crystal density, Condensed Phase Enthalpy of Formation, and Activation Energy of Thermolysis

摘要

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 nitroa-liphatics, nitrate esters, nitramines, polynitroarenes, and polynitroheteroarenes. The calculated values can be used as inputs for other thermochemical/hydrodynamic comput- er 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.