[QE-users] [EXT] Surface-model slab: ESM and definition of a liquid region inside the vacuum

[Mauro Sgroi]

Dear Oliviero,
Good to know.
I also started to use Environ, so I will try to use a mixed explicit -
implicit solvation model.
Thanks a lo and bests regards,
Mauro.

Il sab 27 giu 2020, 01:07 Andreussi, Oliviero <Oliviero.Andreussi at unt.edu>
ha scritto:

> Hi Mauro,
>
> Environ has the possibility to define a confining potential (keyword
> env_confine, only available in Environ 1.1). Although this feature was
> added for other purposes, we found that it helps keeping solvent molecules
> on the surface of a slab, without adding too much of a constraint. As you
> know, Environ is not compatible with ESM, but it should allow similar
> simulations of charged surfaces in electrolyte media.
>
> Best,
>
> Oliviero Andreussi
> Department of Physics
> University of North Texas
> www.materialab.org
>
> On Jun 26, 2020, at 5:58 PM, Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
> wrote:
>
> 
> Dear all,
> I'm trying to simulate the interface between a charged doped graphene
> layer and a liquid electrolyte.
> I would like to treat the solvent explicitly. So I should place some
> molecules of the solvent in the vacuum region of my slab model.
> I've seen that with the OpenMX code it is possible to use the ESM method
> and define a potential to confine the liquid in a certain portion of the
> space between periodic images of the substrate. This prevents the liquid
> filling all the vacuum space of the supercell during MD.
>
> Here is an explicative figure:
> http://www.openmx-square.org/openmx_man3.7/node118.html
> <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.openmx-square.org%2Fopenmx_man3.7%2Fnode118.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce629d94e0041405af89e08d81a246595%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637288090952975915&sdata=rGmUkDZbaQXtQrzhOC4Y6qUf7dZYo1kaPjQ38B3q2HQ%3D&reserved=0>
>
> Is something similar implemented in Quantum Espresso?
> Or is it possible to obtain it using constraints on the coordinates?
>
> Thanks a lot in advance and best regards,
> Mauro Sgroi.
> Centro Ricerche FIAT.
>
>
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