Transport diffusion in deformed carbon nanotubes (Q2148371)

The authors investigate the transport diffusion of gas in perfect and deformed carbon nanotubes (CNTs) using non-equilibrium molecular dynamics and Monte Carlo methods. The nanotubes are modeled as transport channels which is connected on the left and right with two boxes that play the role of particle reservoirs. The non-equilibrium molecular dynamics method is adopted to derive the motion of the particles. The interactions between the gas molecules and the carbon nanotubes, or among the gas molecules are described by Lennard-Jones potential. The dynamics of the particles is described by the Langevin equation. A Monte Carlo method is employed to maintain the gas concentration in the two particle reservoirs. It is found that the transport diffusion coefficient of the gas does not change in twisted carbon nanotubes, but changes in XY-distortion, Z-distortion and local defect carbon nanotubes compared with that of the perfect carbon nanotube. The transport diffusion coefficient of Z-distortion CNTs is a little different from that of perfect CNT at low temperatures. But in the range of high temperature, the elongated CNTs perform better and the compressed CNT performs lower transport diffusion coefficient. For the XY-distortion and local defect, small deformation has little effect on the diffusion coefficient. This research investigated the transport of single species of helium gas in armchair carbon nanotubes \((8,8)\). Much more researches have to be done about the transport diffusion in deformed nanotubes, e.g., it is significant to figure out whether the results may be affected by the length, diameter or chirality of the deformed CNTs.