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Re: [lammps-users] How do I model Couette Flow in a NVT system with a void space
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Re: [lammps-users] How do I model Couette Flow in a NVT system with a void space

From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Fri, 13 Apr 2018 07:49:02 -0400

If I understand correctly, you are modeling an air/water interface, where one face of the water film is exposed to the vacuum.  The water film will inevitably deform to minimize its total surface energy.

If that's not the correct interpretation, can you explain more clearly what you're trying to model?


On Fri, Apr 13, 2018 at 1:22 AM, 罗爽 <luoshuang@...7337...> wrote:
Dear Lammps users

The simulation system contains a rigid surface and a water film of 5-7 layers molecules sitting on the surface.  To avoid unnecessary water-surface interactions caused by PBCs, a void space above the water is used.  I am looking a way to model the Couette flow of water in this system.  I know that the linear velocity profile of the fluid can be obtained by dragging a wall or used fix nvt/slood and fix deform commands.  But I don't want my box be deformed and I also don't want the water confined in a channel.  I tried to add a velocity paralleling to the surface to water molecules in the upper-most layers.  However, the volume of the water is changed due to the void space.  Thus, it's difficult to define the water molecules in the upper most layer.  How can I do to get the couette flow in this system?

Any help will be highly appreciated

Thank you all very much


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Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD