Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

26 February 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The pollution of water resources by pharmaceuticals and agents of personal care products (PPCPs) poses an increasingly pressing issue that has received considerable attention from scientists and government agencies alike. Hydrophobic zeolites can serve as selective adsorbents to remove these contaminants from aqueous solution. So far, the adsorption of PPCPs in zeolites has often been investigated in case studies focusing on a small number of contaminants and one or a few zeolites. We present a computational screening approach to investigate the interaction of 53 PPCPs with 14 all-silica zeolites, aiming at a more comprehensive understanding of factors that are beneficial for a strong host-guest interaction and thus an efficient adsorption. The systems are modelled on the classical force field level of theory, allowing for the efficient computational treatment of a large number of PPCP-zeolite combinations and evaluated in terms of the interaction energy between PPCP and zeolite framework. For selected PPCP-zeolite combinations additional Free Energy Perturbation simulations are employed to compute Free Energies of Transfer between the aqueous phase and the adsorbed state. These results can serve as a starting point for experimental studies of relevant PPCP-zeolite combination or more in-depth theoretical investigations. Furthermore, the calculations can provide guidelines for the design of zeolite composite materials or even new zeolite frameworks with enhanced adsorption properties.


emerging contaminants
molecular simulations
environmental remediation

Supplementary materials

Supporting Information PDF
The supporting information document contains a table of the PPCPs considered in this study with their respective abbreviation, PubChem CID, CAS number, drug class and environmental impact. The optimization of the zeolite structures is documented in more detail and a table comparing the experimental and optimized structures. The validation of the forcefield parameters against DFT interaction energies and the validation of the λ path and the length of the FEP simulations per λ step are presented in more detail. A table of interaction energies of the low energy configurations for each PPCP-zeolite combination where insertion was successful is provided as well as a table listing the Free Energies of Adsorption and Hydration separately. Lastly the adapted source code for the compute_fep.cpp file to carry out the FEP simulations is documented alongside with example inputs for the insertion and simulated annealing and the FEP simulations.
Archive of CIF files
Structures of the optimized zeolites and of low-energy adsorption configurations for each successful PPCP-zeolite combination (in CIF format)


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