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Ahmadi, Roya, Ebrahimikia, Maryam, Pournamdar, Elham. (1396). Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies. , 14(2), 143-148.
Roya Ahmadi; Maryam Ebrahimikia; Elham Pournamdar. "Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies". , 14, 2, 1396, 143-148.
Ahmadi, Roya, Ebrahimikia, Maryam, Pournamdar, Elham. (1396). 'Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies', , 14(2), pp. 143-148.
Ahmadi, Roya, Ebrahimikia, Maryam, Pournamdar, Elham. Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies. , 1396; 14(2): 143-148.

Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies

Journal of Physical & Theoretical Chemistry
مقاله 5، دوره 14، شماره 2، مهر 2017، صفحه 143-148  XML اصل مقاله (470.84 K)
نوع مقاله: Research Paper
نویسندگان
Roya Ahmadi؛ Maryam Ebrahimikia؛ Elham Pournamdar
چکیده
In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Finally, the effect of nano structures on explosion properties and other chemical attributes of BNA were evaluated.
کلیدواژه‌ها
Enthalpy؛ BNA؛ boron nitride nano cage؛ temperature
آمار
تعداد مشاهده مقاله: 350
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