On the thickness of the double layer in ionic liquids

Abstract

In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from 1-ethyl-3-methylimidazolium tetrafluoroborate (EMImBF4) ionic liquid on the Au(111) surface. At both DFT and MD levels, we evaluated the capacitance-potential dependence for the Helmholtz model of the interface. Using MD simulations, we also explored a more realistic, multilayer EDL model accounting for the ion layering. Concurrent analysis of the DFT and MD results provides a ground for thinking whether the electrical double layer in ionic liquids is one- or multi-ionic-layer thick.

References in corpus (8)

• Canonical sampling through velocity-rescaling
• Double layer in ionic liquids: Overscreening vs. crowding
• The electric double layer has a life of its own
• Interfacial ordering and accompanying divergent capacitance at ionic liquid-metal interfaces
• Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging
• Anomalously large capacitance of an ionic liquid described by the restricted primitive model
• Double layer in ionic liquids: capacitance vs temperature
• Desktop to Cloud Migration of Scientific Computing Experiments

Cited by in corpus (3)

• Graphene-ionic liquid interfacial potential drop from DFT-MD simulations
• Interfacial water asymmetry at ideal electrochemical interfaces
• Double layer in ionic liquids: capacitance vs. temperature from atomistic simulations