Characterization of Carbon Nanotube (CNT) in Adsorption Gas: Monte Carlo and Langevin Dynamic Simulation

Abstract

Nanostructures have considerably higher surface areas than their bulk counterparts; therefore<br />surfaces often play important, sometimes even dominant, roles in the nanostructure properties. The<br />nanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offering<br />appealing potential as absorption gas. Interaction between methanol molecules and carbon<br />nanotube is investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulation<br />methods. We study the structural, total energy, thermodynamic properties and the acceptance ratio<br />methanol gas passing through an armchair carbon nanotube (7,7) have obtained in different<br />temperatures. Passing gases in it changed the proportion CNT. In this study presented a<br />comprehensive on effects of gases on CNT that it is on its electronic structure and transfer of<br />charge from the atoms to the CNT. The total energy is increasing with addition temperatures.<br />We study the structural, total energy and energy band gaps of absorption CH3OH and passes<br />through CNT. They are computed with MC and LD Simulation methods at different temperatures.<br />All the calculations were carried out using HyperChem 7.0 program package.