Alexander Schlaich

Bridging Scales in Modeling the Electrochemical Interface.

Liquids in contact with conducting interfaces are ubiquitous in numerous highly relevant applications ranging from energy storage to electrocatalysis, yet a consistent modeling framework to bridge insights from quantum-chemical calculations to lab-scale experimental observables is leaking [1]. In this talk, I will show how simple physical models can contribute to understanding thermodynamic phenomena like the wetting transition when comparing insulating and conducting materials [2]. Employing the modified Restricted Primitive Model further allows to study the equilibrium density of a binary charged liquid in nano-confinement by introducing a novel Grand-Canonical sampling method based on the Wang-Landau approach [3]. Importantly, this allows for also studying the adsorption behavior and discussing the pore-size dependence of the vapor-liquid coexistence curve for such a charged liquid. I will then discuss how to extract the relevant macroscopic observable, i.e. the capacitance, of nano-confined water from position-resolved dielectric profiles in molecular simulations [4] within a consistent analysis workflow following the F.A.I.R. principles [5]. Finally, I conclude on sketching a consistent modeling framework bridging from ab-initio DFT calculations of water at a gold electrode to semi-classical models which allows to study water’s capabilities to serve as energy storage material in nano-porous materials.