Depth of the solvation medium

[Arindamsannyal]

Dear Altruists

I have a rough metal surface on top of which I am considering the PCM solvation modeled by the VASPsol. I would like to know that is it possible to control the uniform depth or thickness of the PCM electrolyte on top of the metal surface by the VASPsol. If so, which tag should I consider for changing the depth or thickness of the electrolyte?

Thank you very much for your kind dedication.

Arindam Sannyal

[rhennig]

Dear Arindam,

If I understand your question correctly, you are talking about the double layer of the electrolyte at the metal/electrolyte interface. Its thickness is controlled by the ionic concentration of the electrolyte, which is set by LAMBDA_D_K. The Debye screening length LAMBDA_D_K is given by 3.04 Å / sqrt(M), where M is the ionic strength or concentration in mol/liter.

Best wishes, Richard

— Richard G. Hennig Professor and Alumni Professor of Materials Science and Engineering Associate Director, Quantum Theory Project Department of Materials Science and Engineering, University of Florida Email: @.**@.> Web: http://hennig.mse.ufl.edu

On Mar 30, 2021, at 5:58 AM, Arindamsannyal @.**@.>> wrote:

[External Email]

Dear Altruists

I have a rough metal surface on top of which I am considering the PCM solvation modeled by the VASPsol. I would like to know that is it possible to control the uniform depth or thickness of the PCM electrolyte on top of the metal surface by the VASPsol. If so, which tag should I consider for changing the depth or thickness of the electrolyte?

Thank you very much for your kind dedication.

Arindam Sannyal

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[Arindamsannyal]

Dear Sir

Thank you very much for your kind response. Yes Sir, your right that I would like to consider a double layer of electrolyte on the metal surface. Sir, my further inquery is that how can I set the EB_K and LAMBDA_D_K tags for each of the layers.

Thank you very much.

[rhennig]

The solvation model uses one set of parameters throughout the solvation region. The model self-consistently determines the polarization of the dielectric and the ionic concentration in the electrolyte. You can write out and plot the bound charge density (LRHOB = T), which is based on the dielectric polarization, and the ionic charge density (LRHOION = T) to analyze your double layer.

[Arindamsannyal]

Dear Sir

Thank you very much for your explanation.

Best regards Arindam Sannyal

On Sat, Apr 3, 2021, 4:36 AM Richard Hennig @.***> wrote:

The solvation model uses one set of parameters throughout the solvation region. The model self-consistently determines the polarization of the dielectric and the ionic concentration in the electrolyte. You can write out and plot the bound charge density (LRHOB = T), which is based on the dielectric polarization, and the ionic charge density (LRHOION = T) to analyze your double layer.

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