Alcohol sensors based on SWNT as chemical sensors: Monte Carlo and Langevin dynamics simulation

In this research the decomposition products of the alcohol gases and their decomposition stages at the surface of the elements of single walled carbon nanotube (SWNT)-based powder are analyzed. The SWNT-based powders catalytically oxidized ethanol and methanol. The nano-crystalline and nanotubes have low band gaps and high mobility, thus offer applied potential as gas adsorption. Interaction between alcohol molecules and SWNT is investigated using Monte Carlo (MC) and Langevin dynamics (LD) simulation methods. We study the structural, total energy, thermodynamic properties and the acceptance ratio of methanol gas passing through an: armchair SWNT (4, 4) at different temperatures. Passing gas in SWNT changed the properties of it, in this research we have calculated the electrical and structural charges, in addition, transfer of charges from atoms to SWNT was investigated and it was found that there is a direct relation between the total energy and temperature.We study the structure, total energy and energy band gaps of absorption of CH3OH and C2H5OH in SWNT. When exposed to methanol and ethanol, the SWNT-based sensors showed oxidation of products consisting of CH3O and C2H5O. They are calculated with MC and LD simulation methods at different temperatures. All calculations are carried out using Hyperchem7.0 program package.