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Re: [lammps-users] which force field implemented in lammps should I use for battery electrolyte simulation
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Re: [lammps-users] which force field implemented in lammps should I use for battery electrolyte simulation


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 23 Oct 2017 09:39:03 -0400

On Mon, Oct 23, 2017 at 8:08 AM, Nnanna Ukoji <nukoji@...7190...> wrote:
> Dear LAMMPS users,
>
> I am having a hard time choosing a suitable force field for my battery
> electrolyte model. I intend to use the QEQ package with Buckingham
> potential, is it good enough?

impossible to answer in this generality. what is "good enough" depends
on the specifics of your system and the conditions you want to
simulate and the specific parameterization you are using. this the
only suitable source for getting the answers you are looking for is
the published literature.

axel.

>
> I will appreciate your prompt response
> Best regards,
> N.
>
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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.