Speaker Name:Prof. Alexander Schlaich,(Hamburg University of Technology, Germany)

Date:15-04-2026 (Wednesday)

Time: 11:00 AM

Venue:Chemical Engineering Room CL119

Abstract:Liquids in contact with conducting interfaces are ubiquitous in many technologically important applications, ranging from energy storage to electrocatalysis. However, a consistent modeling framework that bridges insights from quantum-chemical calculations to lab-scale experimental observables is still leaking. In this talk, I will demonstrate how simple physical models can enhance our understanding of thermodynamic phenomena such as wetting transitions when comparing insulating and conducting materials. By employing a modified Restricted Primitive Model, it becomes possible to study the equilibrium density of a binary charged liquid under nano-confinement using a novel grand-canonical sampling method based on the Wang–Landau approach. This method also enables the investigation of adsorption behavior and the pore-size dependence of the vapor–liquid coexistence curve for such charged systems. Furthermore, I will discuss how to extract key macroscopic observables, specifically capacitance, of nano-confined water from position-resolved dielectric profiles obtained through molecular simulations, within a consistent analysis workflow aligned with F.A.I.R. principles. Finally, I will outline a comprehensive modeling framework that bridges ab initio density functional theory calculations of water at a gold electrode with semi-classical models, providing insights into water’s potential as an energy storage medium in nanoporous materials.