The Energetic, Check of Derived Boron Nitride Nano-cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
محل انتشار: فصلنامه شیمی نوین، دوره: 5، شماره: 1
سال انتشار: 1397
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 466
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شناسه ملی سند علمی:
JR_IJNC-5-1_004
تاریخ نمایه سازی: 20 آبان 1397
چکیده مقاله:
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.
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نویسندگان
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