Adsorption of pharmaceuticals and personal care products in hydrophobic zeolites – Linking simulations and experiments

The pollution of different environmental compartments by pharmaceuticals and personal care products (PPCPs) is an issue of increasing concern. In order to increase the efficiency of PPCP removal in wastewater treatment plants, various technological options are being explored. In the field of adsorption-based removal techniques, synthetic high-silica zeolites, which exhibit hydrophobic properties, could be an interesting option [Jiang et al., 2018]. Due to their well-defined pore size and shape, zeolites are likely to be most attractive for scenarios in which the affinity towards one or a few species should be optimised, for example, in the treatment of wastewaters from pharmaceutical production facilities. As the number of possible zeolite-PPCP combinations is very large, atomistic simulations can be a suitable pathway to identify zeolites that might be particularly promising for the removal of a specific compound. This contribution will summarise some of our recent research efforts in this area, covering screening studies of numerous zeolite-PPCP combinations using force field methods [Brauer & Fischer 2024] as well as in-depth investigations of the adsorption of individual PPCPs using density functional theory [Fischer 2024, 2025]. For the specific case of carbamazepine adsorption, initial results of a joint computational-experimental study will be presented.

J. Brauer, M. Fischer, ChemPhysChem 25, 2024, e202400347

M. Fischer, CrystEngComm 26, 2024, 3795

M. Fischer, Chem. Eur. J. 31, 2025, e202500833

N. Jiang, R. Shang, S. G. J. Heijman, L. C. Rietveld, Water Res. 144, 2018, 145

Funding by the German Research Foundation (project numbers 455871835, 492604837) is gratefully acknowledged.