Title
Electrified interface from a nanoscale point-of-view
Technique
Molecular modelling
Description
The setup used to model electrified interfaces from a nanoscale point-of-view is presented. The sketch shows an atomistic representation extracted from ab initio molecular dynamics, fully accounting for the solvent and the voltage. Two electrodes sandwich a central region, where a self-assembled monolayer (SAM) of anticorrosive molecules covers one side. The notebook shows a plot for the water distribution, demonstrating that the stable SAM film can physically protect the metal from corroding.

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