{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T04:01:04Z","timestamp":1791518464248,"version":"4.3.4"},"reference-count":107,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T00:00:00Z","timestamp":1768521600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"CNRST (Centre National pour la Recherche Scientifique et Technique) in Morocco","award":["-"],"award-info":[{"award-number":["-"]}]},{"name":"BIOVIA through the Biovia Science Ambassador program","award":["-"],"award-info":[{"award-number":["-"]}]},{"name":"atural Sciences and Engineering Research Council (NSERC) of Canada","award":["RGPIN-2024-05202"],"award-info":[{"award-number":["RGPIN-2024-05202"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Quercetin\u2019s therapeutic potential is limited by its poor water solubility and rapid degradation. Natural clay minerals such as kaolinite present sustainable platforms for drug delivery, yet the molecular mechanisms of drug encapsulation are not fully understood. Specifically, the role of kaolinite\u2019s structural polarity, its hydrophilic aluminol (001) and hydrophobic siloxane (00-1) basal surfaces, in selective drug adsorption remains unexplored. This study combines Monte Carlo sampling and Density Functional Theory (DFT) to provide the first quantitative, atomistic comparison of quercetin adsorption on both kaolinite surfaces. The results demonstrate a pronounced polarity-driven selectivity. Strong, exothermic adsorption (\u2212206.65 kJ mol\u22121) occurs on the hydrophilic (001) surface, stabilized by a network of five hydrogen bonds. In contrast, the hydrophobic (00-1) surface exhibits significantly weaker sorption (\u2212147.16 kJ mol\u22121), dominated by van der Waals interactions. Charge-transfer analysis shows that the hydrophilic (001) surface exhibits a net charge transfer of \u22120.198 e, approximately 2.4 times greater than that of the hydrophobic (00-1) surface (\u22120.083 e), consistent with differential electron density maps and partial density of states. By linking hydrogen bonding and charge transfer to adsorption energy, these results elucidate how surface polarity dictates drug encapsulation. This work establishes a predictive framework for designing kaolinite-based nanocarriers with optimized stability, bioavailability, and controlled release, guiding the development of sustainable drug delivery systems. It is noted that this DFT study models adsorption at 0 K using periodic slab models in a vacuum.<\/jats:p>","DOI":"10.3390\/ma19020368","type":"journal-article","created":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T14:46:33Z","timestamp":1768574793000},"page":"368","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study"],"prefix":"10.3390","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-1026-1458","authenticated-orcid":false,"given":"Abdelilah","family":"Ayad","sequence":"first","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Achraf","family":"Harrou","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelouahad","family":"El Himri","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2815-9091","authenticated-orcid":false,"given":"Mohammed","family":"Benali","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Technologie de Compi\u00e8gne, Ecole Sup\u00e9rieure de Chimie Organique et Min\u00e9rale, TIMR (Integrated Transformations of Renewable Matter), Centre de Recherches de Royallieu-CS, 60319-60203 Compi\u00e8gne Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelouassia","family":"Dira","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9996-2426","authenticated-orcid":false,"given":"Santiago","family":"Aparicio","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Burgos, 09001 Burgos, Spain"},{"name":"International Research Centre in Critical Raw Materials-ICCRAM, University of Burgos, 09001 Burgos, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2000-7413","authenticated-orcid":false,"given":"Alberto","family":"Guti\u00e9rrez","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Burgos, 09001 Burgos, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5467-5714","authenticated-orcid":false,"given":"Armand","family":"Soldera","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Universit\u00e9 de Sherbrooke, Sherbrooke, QC J1K 2R1, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8036-5242","authenticated-orcid":false,"given":"Elkhadir","family":"Gharibi","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1910566","DOI":"10.1002\/adfm.201910566","article-title":"Nanocarrier-mediated cytosolic delivery of biopharmaceuticals","volume":"30","author":"He","year":"2020","journal-title":"Adv. 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