Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study

The recent synthetic accessibility of aluminosilicate and all-silica zeolites with extremely large pore sizes opens new opportunities in materials science. Beyond their catalytic applications, these novel materials uniquely enable the adsorption of very large molecules—a capability previously unrealized with conventional zeolites due to pore size restrictions, which consequently hindered adsorption studies of such compounds. This work explores new use cases for these materials by investigating the adsorption of various antibiotics, with molar masses up to 900 g/mol, in hydrophobic extra-large pore zeolites. We highlight the significant potential of these advanced zeolites for critical applications, like the removal of antibiotics from wastewater and the development of novel drug delivery systems. Employing classical forcefield-based simulations, we explain the main molecular structure-topology relationships that govern the formation of strongly interacting combinations between specific antibiotics and extra-large pore zeolite frameworks. • Novel zeolites are investigated for applications in water treatment or drug delivery • Classical forcefield simulations give atomistic insight into adsorption • ZMQ-1's bimodal pores strongly interact with antibiotics of various sizes • Adsorption is heavily dispersion dominated