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Re: [lammps-users] Input file for cylendical shape of Li-Na-K-F mixture
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Re: [lammps-users] Input file for cylendical shape of Li-Na-K-F mixture


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 18 Dec 2017 18:00:15 -0500



On Mon, Dec 18, 2017 at 4:31 PM, Zahed Ghelichkhah <zghelich@...43...4...> wrote:
Hi, Everybody, 

How can I create a input file for a molten salt mixture (LiF-NaF-KF) ionic mixture  (Cylindrical shape) on the graphite layers?  

​there are many ways to skin a cat, and for this one, too. since you likely want to make certain, that your chunk of molten salt is neutral, i would create a rectangular stick, or rather multiple stacks of the desired  components, so that they are giving the right mixture and then melt and equilibrate it while contained in a cylinder defined with fix wall/region.

this can be done in a separate simulation. then you can combine this with your graphite, that you also have equilibrated separately.

axel.


 

Kind regards,
Zahed.

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.