DYNAMICS OF HE C-60 FLOW INSIDE CARBON NANOTUBES/

Future nanotechnology applications are likely to involve reactive or n on-reactive species carried along a fluid stream. We have performed se veral molecular dynamics simulations of a buckyball, C-60, cage or ide alized atom in a helium fluid flowing axially inside a carbon nanotube . The fluid was started at some initial velocity and both the fluid an d buckyball allowed to recycle axially via minimum image boundary cond itions. A buckyball introduced into the feedstream (started at zero ve locity) usually reached fluid velocity within 5 ps. Leakage rates of h elium past the C-60 depended on the nanotube diameter and fluid veloci ty. These leakage rates and other important features of the dynamics c hanged significantly when C-60 was modelled as an idealized atom or wh en the nanotube was held rigid, suggesting that simulations of fluid d ynamics inside nanomachines should be fully dynamic and atomistic.