The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in DifferentTemperature Conditions: A DFT Study

In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) indifferent conditions of temperature, density functional theory methods were studied. For this purpose, thematerial on both sides were geometrically optimized reaction, then the calculation of the thermodynamicparameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperaturesfor different products together, these parameters in the raw material is obtained. And finally, the besttemperature for the synthesis of derivatives of explosives, according to the results of thermodynamicparameters were evaluated.

کلیدواژه ها:

Thermodynamic parameters ، TEX ، Boron nitride cage and Density functional theory