Mehdi Ezzati - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Roya Ahmadi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Tahereh Boroushaki - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Elaheh Sadat Mirkamali - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

In this study the synthesis of the derivative of boron nitride nano- cages with energeticmaterial (HMX) in different conditions of temperature, density functional theory methodswere studied. For this purpose, the material on both sides were geometrically optimizedreaction, then the calculation of the thermodynamic parameters was performed on all of them.The values of ΔH, ΔG, ΔS the reaction at different temperatures for different productstogether, these parameters in the raw material is obtained. And finally, the best temperaturefor the synthesis of derivatives of explosives, according to the results of thermodynamicparameters were evaluated.

Explosives , HMX, Boron nitride cage, Thermodynamic parameters and Density functional theory