Characterization of Carbon Nanotube (CNT) in Adsorption Gas: Monte Carlo and Langevin Dynamic Simulation
محورهای موضوعی : Journal of Physical & Theoretical ChemistryL. Mahdavian 1 , M. Monajjemi 2 , R. Zhiani 3
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کلید واژه: Carbon Nanotubes (CNT), Adsorption CH3OH, Mont Carlo Simulation, Interaction of CNT
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, with meth,
چکیده مقاله :
Nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. Thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. Interaction between methanol molecules and carbonnanotube is investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulationmethods. We study the structural, total energy, thermodynamic properties and the acceptance ratiomethanol gas passing through an armchair carbon nanotube (7,7) have obtained in differenttemperatures. Passing gases in it changed the proportion CNT. In this study presented acomprehensive on effects of gases on CNT that it is on its electronic structure and transfer ofcharge from the atoms to the CNT. The total energy is increasing with addition temperatures.We study the structural, total energy and energy band gaps of absorption CH3OH and passesthrough CNT. They are computed with MC and LD Simulation methods at different temperatures.All the calculations were carried out using HyperChem 7.0 program package.
