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

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AHMADI ROYA; EBRAHIMIKIA MARYAM; Pournamdari Elham

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2017 | Volume:14 | Issue:2 Page(s): 143-148

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Title

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

Author(s)

AHMADI ROYA | EBRAHIMIKIA MARYAM | Pournamdari Elham | Issue Writer Certificate

Keywords

Enthalpy

BNA

Boron nitride nano cage

Temperature

Abstract

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 (Δ H), Specific heat capacity (Cv) and Gibbs free energy (Δ G) were computed for these reactions. Finally, the effect of nano structures on explosion properties and other chemical attributes of BNA were evaluated.

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APA: Copy

AHMADI, ROYA, EBRAHIMIKIA, MARYAM, & Pournamdari, Elham. (2017). Adsorption of Bis(1, 4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 14(2), 143-148. SID. https://sid.ir/paper/719328/en

Vancouver: Copy

AHMADI ROYA, EBRAHIMIKIA MARYAM, Pournamdari Elham. Adsorption of Bis(1, 4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2017;14(2):143-148. Available from: https://sid.ir/paper/719328/en

IEEE: Copy

ROYA AHMADI, MARYAM EBRAHIMIKIA, and Elham Pournamdari, “Adsorption of Bis(1, 4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 14, no. 2, pp. 143–148, 2017, [Online]. Available: https://sid.ir/paper/719328/en

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