DYNAMICS OF HE/C-60 FLOW INSIDE CARBON NANOTUBES

摘要

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, C-60, 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 C-60 depended on the nanotube diameter and fluid velocity. These leakage rates and other important features of the dynamics changed significantly when C-60 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. [References: 14]