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Ian Snook: „Nano fluidics - Simulating flow in thin channels by explicit solvent non-equilibrium molecular dynamics”
RMIT Melbourne, Australia

Flow through very fine channels (nano-fluidics) is becoming a very active field of research. However, theoretical treatments of such flows by traditional, continuum fluid mechanics (CFM) must break down when the dimensions of the channel become very small. So the question must be asked, "under what conditions can one use CFM and when do such continuum theories breakdown (“how small is small”) ?". In order to shed some light on this question we have performed non-equilibrium molecular dynamics (NEMD) simulations of shear flow in channels of varying widths and with varying shear rates foe several systems.

Here I will outline the NEMD methods used, some problems encountered with them and what answers to the above question we have obtained using NEMD. The topics to be discussed are:

  • Temperature in Non-equilibrium (a Sheared System)
  • Flow of a Suspension in a channel versus channel width and shear rate
  • Flow of a Polymer Solution in a channel versus channel width and shear rate
  • Flow of Water, Aqueous Salt Solution
  • Flow of Aqueous Salt Solution in a Pore