Internal energy and temperature of a carbon nanotube

Modelling the hydrogen combustion reaction confined in carbon nanotubes (CNTs) implies the effective control of the initial conditions of position and velocities of the gas and of the nanocontainer, so as to reproduce the pressure and temperature of the system. In this work, the initial conditions o...

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Bibliographic Details
Published inFullerenes, nanotubes, and carbon nanostructures Vol. 31; no. 1; pp. 5 - 9
Main Authors Coelho, Daniela V., Brandão, João, Mogo, César
Format Journal Article
LanguageEnglish
Published Taylor & Francis 02.01.2023
Subjects
Carbon nanotubes
energy transfer
virial theorem
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Summary:Modelling the hydrogen combustion reaction confined in carbon nanotubes (CNTs) implies the effective control of the initial conditions of position and velocities of the gas and of the nanocontainer, so as to reproduce the pressure and temperature of the system. In this work, the initial conditions of the gas particles were randomly generated according to the Maxwell-Boltzmann distributions at a given temperature. As for the CNT structure, we follow a procedure which relates the internal energy of the CNT to its temperature, which allowed us to define the kinetic energy to distribute in order to obtain a CNT at the same temperature as the reactive mixture. Results indicate that we can locate the carbon atoms at their equilibrium geometries and use for their average kinetic energy.
ISSN:1536-383X
1536-4046
DOI:10.1080/1536383X.2022.2031164