The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 1
Abstract
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, 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 products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.
Authors and Affiliations
Mehdi Ezzati; Roya Ahmadi; Tahereh Boroushaki; Elaheh Sadat MirKamali; Behnam Farhang
Keywords
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