STUDY OF THERMODYNAMIC PARAMETERS OF (TATB) AND ITS FULLERENE DERIVATIVES WITH DIFFERENT NUMBER OF CARBON (C20, C24, C60), IN DIFFERENT CONDITIONS OF TEMPERATURE, USING DENSITY FUNCTIONAL THEORY

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AHMADI ROYA

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Journal Paper

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Journal: International Journal of Nano Dimension Year:2017 | Volume:8 | Issue:3 Page(s): 250-256

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Title

STUDY OF THERMODYNAMIC PARAMETERS OF (TATB) AND ITS FULLERENE DERIVATIVES WITH DIFFERENT NUMBER OF CARBON (C20, C24, C60), IN DIFFERENT CONDITIONS OF TEMPERATURE, USING DENSITY FUNCTIONAL THEORY

Author(s)

AHMADI ROYA | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORY (DFT)

ENTHALPY

FULLERENE

TATB

THERMODYNAMIC PARAMETERS

Abstract

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of FULLERENE with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, THERMODYNAMIC PARAMETERS of TATB with foregoing nanostructures, in wide of temperature, between 300-400ºK were computed. To this purpose, the materials on both sides of suggested synthesis reactions were geometrically optimized, and then, the calculations of the THERMODYNAMIC PARAMETERS were performed on all of them. The values of ENTHALPY, Gibbs free energy and Specific heat capacity for these reactions were obtained. Also important parameters such as energy levels, the amount of HOMO/LUMO values and related parameters including electrophilicity scale, chemical hardness, chemical potential, and the maximum amount of electronic charge transferred were derived. Finally, the effect of type and molecular weight of nano structure FULLERENE (C20, C24, C60) on explosion properties and other chemical properties of TATB were evaluated.

Cites

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12 N12 ): A Computational Study

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APA: Copy

AHMADI, ROYA. (2017). STUDY OF THERMODYNAMIC PARAMETERS OF (TATB) AND ITS FULLERENE DERIVATIVES WITH DIFFERENT NUMBER OF CARBON (C₂₀, C₂₄, C₆₀), IN DIFFERENT CONDITIONS OF TEMPERATURE, USING DENSITY FUNCTIONAL THEORY. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 8(3), 250-256. SID. https://sid.ir/paper/322332/en

Vancouver: Copy

AHMADI ROYA. STUDY OF THERMODYNAMIC PARAMETERS OF (TATB) AND ITS FULLERENE DERIVATIVES WITH DIFFERENT NUMBER OF CARBON (C₂₀, C₂₄, C₆₀), IN DIFFERENT CONDITIONS OF TEMPERATURE, USING DENSITY FUNCTIONAL THEORY. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2017;8(3):250-256. Available from: https://sid.ir/paper/322332/en

IEEE: Copy

ROYA AHMADI, “STUDY OF THERMODYNAMIC PARAMETERS OF (TATB) AND ITS FULLERENE DERIVATIVES WITH DIFFERENT NUMBER OF CARBON (C₂₀, C₂₄, C₆₀), IN DIFFERENT CONDITIONS OF TEMPERATURE, USING DENSITY FUNCTIONAL THEORY,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 8, no. 3, pp. 250–256, 2017, [Online]. Available: https://sid.ir/paper/322332/en

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