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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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Can VASPsol simulate solvated effects on the adsorption of radionuclide ions on 2D materials #57

Closed sesaravarghese closed 3 years ago

sesaravarghese commented 3 years ago

Dear developers of VASPsol,

I am working on modeling and simulation of radionuclide ions (U (VI), Sr (II), Th(IV) etc.) on graphene oxides. I would like to investigate the effect of solvent on the adsorption configurations of radionuclide ions on graphene oxides. I understand from the articles that VASPsol parameters were fit to a range of neutral molecules and surfaces. Can VASPsol be applied for simulating the solvated effects on ion-adsorbed graphene oxide systems by modifying the default parameters. I would greatly appreciate any response on this.

Thanks in advance, Seba

ericfonseca95 commented 3 years ago

Hello Seba,

Thank you for reaching out. The proposed calculations you have described should be possible within the VASPsol framework. As you have pointed out, the default parameters in VASPsol are for a set of neutral molecules and surfaces. Therefore, I would advise investigating the choice of shape-function parameters and fitting to experimental values where available.

Eric Fonseca