Dynamics of flow inside carbon nanotubes

Abstract

Future nanotechnology applications are likely to involve reactive or non-reactive species carried along a fluid stream. We have performed several molecular dynamics simulations of a buckyball, , cage or idealized atom in a helium fluid flowing axially inside a carbon nanotube. The fluid was started at some initial velocity and both the fluid and buckyball allowed to recycle axially via minimum image boundary conditions. A buckyball introduced into the feedstream (started at zero velocity) usually reached fluid velocity within 5 ps. Leakage rates of helium past the depended on the nanotube diameter and fluid velocity. These leakage rates and other important features of the dynamics changed significantly when was modelled as an idealized atom or when the nanotube was held rigid, suggesting that simulations of fluid dynamics inside nanomachines should be fully dynamic and atomistic.