Investigating the Interaction Tetryl Explosive with Carbon Nanotube by Density Functional Theory

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JALALI SARVESTANI MOHAMMAD REZA; AHMADI ROYA

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: NANOSCALE Year:2020 | Volume:7 | Issue:2 Page(s): 52-62

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Information Journal Paper

Title

Investigating the Interaction Tetryl Explosive with Carbon Nanotube by Density Functional Theory

Author(s)

JALALI SARVESTANI MOHAMMAD REZA | AHMADI ROYA | Issue Writer Certificate

Keywords

AdsorptionQ2

TetrylQ1

Carbon nanotubeQ2

SensorQ1

Removal of contaminantsQ1

Abstract

In this study, Tetryl interaction with single walled Carbon nanotube was evaluated by density functional theory. For this purpose, the structures of the investigated compounds were optimized geometrically. Then, IR, frontier molecular orbital (FMO) and Natural bond orbital (NBO) computations were performed on them. The obtained results such as thermodynamic parameters like Adsorption enthalpy changes (Δ Had), Gibbs free energy variations (Δ Gad), thermodynamic equilibrium constant (Kth) revealed that Tetryl interaction with Carbon nanotube is exothermic, spontaneous and non-equilibrium. The effect of temperature on the Adsorption process was also checked out and the results indicated the efficiency of Adsorption process has increased by decreasing the temperature. The values of specific heat capacity (CV) substantiated that the heat sensitivity of Tetryl has declined after its interaction with Carbon nanotube. The results of frontier molecular orbital parameters showed the applicability of Carbon nanotube for construction of new electrochemical Sensors for detection of Tetryl because the bandgap increased sharply when Tetryl was adsorbed on the surface of Carbon nanotube therefore, the resulting decline in the electrical conductivity can be used as a signal for detection of Tetryl.

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APA: Copy

JALALI SARVESTANI, MOHAMMAD REZA, & AHMADI, ROYA. (2020). Investigating the Interaction Tetryl Explosive with Carbon Nanotube by Density Functional Theory. NANOSCALE, 7(2 ), 52-62. SID. https://sid.ir/paper/256972/en

Vancouver: Copy

JALALI SARVESTANI MOHAMMAD REZA, AHMADI ROYA. Investigating the Interaction Tetryl Explosive with Carbon Nanotube by Density Functional Theory. NANOSCALE[Internet]. 2020;7(2 ):52-62. Available from: https://sid.ir/paper/256972/en

IEEE: Copy

MOHAMMAD REZA JALALI SARVESTANI, and ROYA AHMADI, “Investigating the Interaction Tetryl Explosive with Carbon Nanotube by Density Functional Theory,” NANOSCALE, vol. 7, no. 2 , pp. 52–62, 2020, [Online]. Available: https://sid.ir/paper/256972/en

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