Work

Stochastic Density Functional Theory for Ions in a Polar Solvent

Year: 2024

Type: article

Abstract: In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such models, however, treat solvents implicitly, ignoring their generally polar nature. In the present study, starting from microscopic principles, we derive a fully explicit SDFT theory that applies to ions in a polar solvent. These equations are solved to compute observables like dynamic charge structure factors and dielectric susceptibilities. We unveil the relative importance of the different contributions (solvent, ions, cross terms) to the dynamics of electrolytes, which are key to understand the couplings between ions and the fluctuations of their microscopic environment.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.133.268002

Authors: Pierre Illien, Antoine Carof, Benjamin Rotenberg

Institutions: Sorbonne Université, PHENIX laboratory, Laboratoire de Physique et Chimie Théoriques, Université de Lorraine, Réseau sur le Stockage Electrochimique de l'énergie

Language: English

Topic: Electrostatics and Colloid Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: European Commission, Horizon 2020 Framework Programme, European Research Council

Awards: G434337789, G4550398265, G515402747