Adsorption of pharmaceuticals and personal care products in hydrophobic zeolites investigated with atomistic modelling

In this dissertation the interactions of pharmaceuticals and agent of personal care products (PPCPs) and hydrophobic zeolites are investigated computationally with atomistic modelling. PPCPs are pollutants that occur frequently in wastewater streams and zeolites can be selective molecular filters for their adsorption. This work provides a thorough understanding of the interactions between these molecules and hydrophobic zeolites to pave the way for their application in wastewater treatment.
Various computational methods are employed throughout this work from wavefunction based "high accuracy" approaches over classical force fields to machine-learned potentials. Screening approaches consider a large number of possible PPCP-zeolite combinations allowing for the efficient identification of strongly interacting combinations for further study. The molecular shape-topology relation governing the affinity between zeolites and PPCPs is investigated and enhanced sampling simulations allow for the direct comparison with experimentally derived free energies. In addition to equilibrium interactions the diffusion behavior is considered to make recommendations for the development of selective and efficient filter materials for PPCP adsorption.