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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.29674 |
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Table of Contents:
- We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular dynamics results from the literature. We use the gold-electrolyte interface as the main test case and analyze solvent and ionic density profiles, the differential capacitance, and the solvation contribution to CO adsorption. The results show a strong sensitivity to the Lennard-Jones parametrization of metal-ion and metal-water interactions. In particular, we find that the default Lorentz-Berthelot mixing rules to be inadequate and lead to excessive Na+ accumulation at the interface, which results in an increase of the differential capacitance at negative electrode potentials. We demonstrate that introducing pair-specific metal-ion parameters yields more symmetric charging behavior and provides greater flexibility. Our findings suggest that using pair-specific parameters, rather than relying on Lorentz-Berthelot mixing rules, improves the accuracy of the model and opens the way for future studies with this improved yet equally performant model.