Detonation performance of nitroaromatic decorated carbon nanotubes
Autor: | Mehdi Zamani, Susan Sarvarian |
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Rok vydání: | 2021 |
Předmět: |
Isodesmic reaction
010304 chemical physics Explosive material Chemistry Detonation Thermodynamics Carbon nanotube 010402 general chemistry Condensed Matter Physics 01 natural sciences Standard enthalpy of formation 0104 chemical sciences law.invention Enthalpy of sublimation law 0103 physical sciences Molecule Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry |
Zdroj: | Structural Chemistry. 32:1205-1217 |
ISSN: | 1572-9001 1040-0400 |
Popis: | In this study, density functional theory (DFT) was employed to predict thermochemical and energetic properties for single-walled carbon nanotubes (SWCNTs) decorated with one and more nitroaromatic substituents. Heat of sublimation and crystal density of these molecules were estimated on the basis of molecular surface properties calculated by electrostatic potential (ESP) analysis. Heats of formation in gas and solid phases were calculated using isodesmic approach. These data were used to measure velocity, pressure, and heat of detonation based on valid theoretical equations. Results show that crystal density of these molecules is close to TNT and their heat of formation is much larger. The calculated velocity and pressure of detonation for these molecules are approximately 4–6 km/s and 20–123 kbar, respectively; which are in the range of high explosives. However, their performance is lower than TNT. The detonation performance of these molecules increases as the number of nitroaromatic substituents increases. |
Databáze: | OpenAIRE |
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