Non-equilibrium studies of molecular flow through carbon nanotubes

Carbon nanotubes are likely to form an integral part of future nano-fluidic devices. In order to realise such devices, an understanding of the dynamics of molecular flow through nanotubes is crucial. We have conducted continuous-flow non-equilibrium molecular dynamics simulations of argon and hydrogen flow through nanotubes, in order to decipher the fundamental driving forces behind the flow dynamics, upon which the motions of more complex molecules are based. We detail the fundamental mechanisms of flow in the nanoconfined space of a carbon nanotube, and demonstrate how this knowledge can be utilised to control the flow-rate and even convert from smooth to pulsed flow.