Capturing charge and size effects of ions at the graphene-electrolyte interface using polarizable force field simulations.

ABSTRACT: We present a systematic investigation capturing the charge and size effects of ions interacting with a graphene surface using polarizable simulations. Our results utilizing the Drude polarizable force field (FF) for ions, water and graphene surfaces, show that the graphene parameters previously developed by us are able to accurately capture the dynamics at the electrolyte-graphene interface. For monovalent ions, with increasing size, the solvation shell plays a crucial role in controlling the ion-graphene interactions. Smaller monovalent ions directly interact with the graphene surface, while larger ions interact with the graphene surface via a well-formed solvation shell. For divalent ions, both interaction modes are observed. For the anion Cl^-, we observe direct interac

SUBMITTER: H H 

PROVIDER: S-EPMC9891073 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature