ArticleMolecules (Basel, Switzerland)2026
Combined Neutron and X-Ray Diffraction Study of Ibuprofen and Atenolol Adsorption in Zeolite Y.
Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The widespread occurrence of pharmaceutical residues in aquatic environments necessitates the development of advanced porous materials for efficient remediation. This study investigates the adsorption mechanisms of ibuprofen and atenolol within the high-silica zeolite Y. Batch adsorption experiments demonstrated significant uptake, with loading capacities of 191.6 mg/g for ibuprofen and 273.0 mg/g for atenolol, confirming the material's effectiveness. Using a combination of neutron and X-ray powder diffraction, complemented by Rietveld refinement and simulated annealing algorithms, we achieved the exact localization of the guest molecules. While the pristine zeolite maintains cubic symmetry Fd3¯, the incorporation of pharmaceutical molecules induces significant residual nuclear density and anisotropic lattice distortions. To accurately model these perturbations, a systematic symmetry reduction to the acentric triclinic space group
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