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 are investigated by using molecular dynamics simulation. The conformations of formaldehyde molecule adsorbed in carbon nanotube are optimized according to principle of minimum energy. The axis of conformation is parallel to the axis of carbon nanotube and away from carbon nanotube wall about 0.3-0.4nm. The conformation rotates around carbon nanotube axis. The adsoiption energy and diffusivity of formaldehyde molecule in single-wall carbon nanotube is of -13.387 kcal/mol, which is different from that of the formaldehyde molecule in the gas-phase, of 0.3*10~-5 cm~2/s, respectively.