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Supercell Modeling of Charged Insulator-Electrolyte Interfaces

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Atomistic modelling of an electrical double layer (EDL) at solid/electrolyte interfaces is a challenge for methods based on supercells as commonly used for condensed phase simulations. The electrostatic potential due to the net dipole of an EDL seems incompatible with 3D cell periodicity. The problems become even more serious when the solid is a semiconductor because of the poor screening. In this work we analysed the electrostatics of the charged insulator-electrolyte interfaces and used a classical force field model to validate our method to overcome these difficulties.

This talk is part of the Electronic Structure Theory series.

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