Bottom-up modeling of conducting porous materials via molecular simulation

Conducting porous materials are commonly used in modern energy storage and battery systems as socalled supercapacitors due to their large available surface area, but are also of fundamental relevance for green chemistry in the electrocatalytic reduction of CO₂ to (re-)usable fuels. The hierarchical character of  such porous media is employed widely in industry for separation, catalysis, etc. and combines several porosity scales to overcome slow diffusion in microporous solids. Available modelling approaches for the transport, and thus the charging and reaction dynamics, even when based on a physical ground, are limited to empirical parameters which cannot be derived from molecular adsorption/transport coefficients as typically in such strong confinement even the amount of mobile charge carriers is unknown. This project aims at developing a bottom-up model of the subtle interplay between voltage-dependent adsorption and transport in multi-scale conducting porous materials using data-driven approaches combining molecular simulation, theory and experimental data. The goal of this research is to determine the fundamental physical characteristics of transport and adsorption on different length scales from molecular investigations. The obtained insight will be incorporated into the research of SimTech collaborators to bridge the multi-scale and multi-physics character not only relevant for industrial applications but also in biology or environmental engineering.