The Role of Energy Scales for the Structure of Ionic Liquids at Electrified Interfaces: A Theory-Based Approach.

ABSTRACT: Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion, which can be quantitatively determined by both experimental and theoretical methods, models the electrolyte on the nanoscale. In this article, we perform a systematic series expansion of this integral formulation, derive a description of chemical potentials in terms of higher-order concentration gradients, and rationalize the appearance of fourth-order derivative operators in modified Poisson equations, as recently proposed in this context. In this way, we formulate a rigorous multiscale methodology from atomistic quantum chemistry calculations to phenomenological continuum m

SUBMITTER: Schammer M 

PROVIDER: S-EPMC9014416 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature