Molecular Dynamics Simulation of Formaldehyde Adsorption and Diffusion in Single-Wall Carbon Nanotube

摘要

For gas sensor application,adsorption and diffusion of formaldehyde gas in single-wall carbon nanotube were investigated by using molecular dynamics simulation.The conformations of formaldehyde molecule adsorbed in carbon nanotube were optimized according to principle of minimum energy.The axis of conformation is parallel to the axis of carbon nanotube and about 0.3 nm～0.4 nm away from carbon nanotube wall.The conformation,which is different from that of the formaldehyde molecule in the gas-phase,rotates around carbon nanotube axis.The adsorption energy and diffusivity of formaldehyde molecule in single-wall carbon nanotube is of-56.2 kJ/mol and of 0.2×10^(-4) cm^2/s,respectively.