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

Document Type : Reasearch Paper

Author

• Roya Ahmadi

Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH), Shahre-rey Branch, Islamic Azad University, Tehran, Iran

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 300-400 ºK 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.

Keywords

• Density Functional Theory (DFT)
• Enthalpy
• Fullerene
• TATB
• Thermodynamic parameters

20.1001.1.20088868.2017.8.3.8.9

Main Subjects

• Nanochemistry
• Nano Computational

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References

[1] Nic Daeid N., Yu H. A., Beardah M. S., (2017), Investigating TNT loss between sample collection and analysis. Science & Justice. 57: 95-100.

[2] Uesawa S., Nakagawa M., Umetsu A., (2016), Explosive eruptive activity and temporal magmatic changes at Yotei Volcano during the last 50,000 years, southwest Hokkaido, Japan. J. Volcanol. Geotherm. Res. 325: 27-44.

[3] Daryaei R., Eslami A., (2017), Settlement evaluation of explosive compaction in saturated sands. Soil Dynam. Earthq. Eng. 97: 241-250.

[4] DeGreeff L. E., Malito M., Katilie C. J., Brandon A., Conroy M. W., Peranich K., Ananth R., Rose-Pehrsson S. L., (2017), Passive delivery of mixed explosives vapor from separated components. Forensic Chem. 4: 19-31.

[5] Gallastegui G., Lara R. M., Elías A., Rojo N., Barona A., (2017), Black slag fixed bed for toluene, ethylbenzene and p-xylene (TEX) biodegradation and meiofauna development. Int. Biodeterioration & Biodegradation. 119: 349-360.

[6] Ghosh P., Roy P., Ghosh A., Jana S., Murmu N. C., Mukhopadhyay S. K., Banerjee P., (2017), Explosive and pollutant TNP detection by structurally flexible SOFs: DFT-D3, TD-DFT study and in vitro recognition. J. Luminesc. 185: 272-278.

[7] Gross M. L., Meredith K. V., Beckstead M. W., (2015), Fast cook-off modeling of HMX. Combus. Flame. 162: 3307-3315.

[8] Konstantynovski K., Njio G., Holl G., (2017), Detection of explosives–Studies on thermal decomposition patterns of energetic materials by means of chemical and physical sensors. Sensors and Actuators B: Chemical. 246: 278-285.

[9] Dixit V., Yadav R. A., (2015), DFT-B3LYP computations of electro and thermo molecular characteristics and mode of action of fungicides (chlorophenols). Int. J. Pharmac. 491: 277-284.

[10] Talebian E. , Talebian M., (2014), A comparative DFT study on the differences between normal modes of polyethylene and polyethylene glycol via B3LYP Hamiltonian and the Hartree–Fock method in multiple bases. Optik – Int. J. Light and Electron Optics. 125: 228-231.

[11] Yoshimoto M., Matsunaga T., Tanaka M., Kurosawa S., (2016), Determination of thermodynamic parameters for enolization reaction of malonic and metylmalonic acids by using quartz crystal microbalance. Analyt. Chem. Res. 8: 9-15.

[12] Baei M. T., Peyghan A. A., Moghimi M., Hashemian S., (2012), First-principles calculations of structural stability, electronic and electrical responses of GeC nanotube under electric field effect for use in nanoelectronic devices. Superlat. Microstruc. 52: 1119-1130.

[13] Dai X., Meng Y., Xin M., Wang F., Fei D., Jin M., Wang Z., Zhang R., (2012), Energetics and electronic properties of a neutral diuranium molecule encapsulated in C90 fullerene. Procedia Chem. 7: 528-533.

[14] Beheshtian J., Peyghan A. A., Bagheri Z., (2012), Functionalization of [60] fullerene with butadienes: A DFT study. Appl. Surf. Sci. 258: 8980-8984.

[15] Bahrami Panah N., Vaziri R., (2015), Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods. Int. J. Nano Dimens. 6: 157-165.

[16] Jahanbin Sardroodi J., Afshari S., Rastkar Ebrahimzadeh A. R., Abbasi M., (2015), Theoretical computation of the quantum transport of zigzag mono-layer Graphenes with various z-direction widths. Int. J. Nano Dimens. 6: 105-109.