Litcius/Paper detail

Dielectric response of confined water films from a classical density functional theory perspective

Daniel Borgis, Damien Laage, Luc Belloni, Guillaume Jeanmairet

2023Chemical Science19 citationsDOIOpen Access PDF

Abstract

, 1339-1342], and to discuss the notion of the interfacial dielectric constant. We argue that the observed properties as a function of slab dimensions, in particular the very low dielectric constants of the order of 2-3 measured for thin slabs of ∼1 nm thickness do not highlight any special properties of water but can be recovered for a generic polar solvent having similar particle size and the same high dielectric constant. Regarding the transverse polarisation case where the perturbing field is parallel to the walls, the associated effective dielectric constant as a function of slab dimensions reaches bulk-like values at much shorter widths than in the longitudinal case. In both cases, we find an oscillatory behaviour for slab thicknesses in the one nanometer range due to packing effects.

Topics & Concepts

Perspective (graphical)Density functional theoryDielectric responseDielectricMaterials scienceTheoretical physicsChemical physicsPhysicsQuantum mechanicsComputer scienceArtificial intelligenceSpectroscopy and Quantum Chemical StudiesElectrostatics and Colloid InteractionsNanopore and Nanochannel Transport Studies