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Re: [lammps-users] Helium flow
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Re: [lammps-users] Helium flow

From: mohamed amin <siasas@...16...>
Date: Wed, 16 May 2018 15:21:43 +0000 (UTC)

Thanks Axel,
I have experience with Gromacs and Ab-initio MD. However, it is my first time using LAMMPS and also simulating gas flow. So could you please suggest a starting point?


Muhamed Amin

On Wednesday, May 16, 2018, 4:42:20 PM GMT+2, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Wed, May 16, 2018 at 7:54 AM, mohamed amin via lammps-users <> wrote:
Hi All,
I'm new to LAMMPS. I want to know if I can simulate the helium flow through a tube at 100 m/s fluid speed and at 4 Kelvin?

​new to the LAMMPS software or new to MD simulation​s in general?

yes, it is possible to set up such a simulation. you can easily compute the necessary lateral velocity for the flow and add it to the velocity of the (pre-equilibrated and pre-thermalized) mobile atom.
Is there a sample input file for such a simple system?

no. ​from the perspective of setting up an MD simulation, this doesn't qualify as a "simple" system for several reasons:
- you have a non-equilibrium system
- you have a multi-component system
- you have a non-bulk system
- you have to use what is called in LAMMPS a temperature bias to apply a thermalization to the desired 4K temperature without including the kinetic energy due to the flow​ itself.

so, if you are new to LAMMPS *and* new to MD, you should start and gain experience with simpler systems (bulk, equilibrium, and single component) and reproduce published results with those and then add "complications" one-by-one.


Then I will add a nano particle to the simulation.

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.