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Re: [lammps-users] Reg:LJ potential parameters at high temperature and pressure (phase change)
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Re: [lammps-users] Reg:LJ potential parameters at high temperature and pressure (phase change)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 3 Jul 2017 09:22:02 -0400

On Mon, Jul 3, 2017 at 8:14 AM, Zeeshan Ahmed <zeeshan.ahmed@...5589...> wrote:
> Dear All,
>
> I am using LJ interaction potential parameters to determine the transport
> properties of CO2 at room temperature and pressure. Can I use the same
> potential parameters at high temperatures and pressures (Phase change of
> CO2)? Also, in some application there is a phase change during the process,
> so at that time will the same potential parameters validates the actual
> transport properties?

whether a potential is applicable for your specific simulation
conditions is for you to find out.
you can look at the publication describing the parameters you are
using to see what they are intended for, and then you can make tests
to a) confirm, that you can reproduce these stated properties and then
b) test, whether those parameters are transferable to other conditions
you are interested in, or rather how well. all empirical parameters
will only match certain properties well and others less so, even at
intended conditions. it is up to you, to make an assessment (and
justify it in any publication) as to how representative is for your
own purposes.

for a compound as commonly and frequently studied as CO2, there should
be a wealth of published information.

axel.

>
> Please help! Thanks.
>
>
> Best,
> Zeeshan
> PhD Student (Mechanical Engineering)
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.