Molecular modelling of adsorption and transport in swelling, semiconducting porous materials: from ab-initio to coarse-grained simulations

The dynamics of electrochemical doping, bias-induced swelling and the coupled dynamics of (conducting) polymeric systems is highly involved since the doping process also strongly influences ionic, electron and hole mobilities. In this project, we want to address this complex interplay by simulations on multiple length-scales: ab-initio simulations based on density functional theory will provide insight into the interaction between ionic charges and the swelling material. Classical force-field based atomistic simulation including constant potential approaches will be complemented by machine-learned potentials. A full study of swelling phenomena based on the molecular transport coefficients under different humidity, salt concentration and doping conditions will parametrize a coarse-grained model coupled to continuum solvers for hydrodynamic and electrostatic interactions with the electrolyte. This work shall be performed in close collaboration with experimental groups within the RTG that study the swelling and doping dynamics as well as rheological properties.