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Volume 19
Issue 2
10.3390/ma19020368
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study

by
Abdelilah Ayad
1,*,
Achraf Harrou
1,†,
Abdelouahad El Himri
1,
Mohammed Benali
2,
Abdelouassia Dira
1,
Santiago Aparicio
3,4,*,
Alberto Gutiérrez
3,
Armand Soldera
5,* and
Elkhadir Gharibi
1,*
1
Laboratory of Applied Chemistry and Environment, Faculty of Sciences, Mohammed First University, BP 717, Oujda 60000, Morocco
2
Université de Technologie de Compiègne, Ecole Supérieure de Chimie Organique et Minérale, TIMR (Integrated Transformations of Renewable Matter), Centre de Recherches de Royallieu-CS, 60319-60203 Compiègne Cedex, France
3
Department of Chemistry, University of Burgos, 09001 Burgos, Spain
4
International Research Centre in Critical Raw Materials-ICCRAM, University of Burgos, 09001 Burgos, Spain
5
Department of Chemistry, Université de Sherbrooke, Sherbrooke, QC J1K 2R1, Canada
*
Authors to whom correspondence should be addressed.
†
Current address: Geology and Sustainable Mining Institute (GSMI), Mohammed VI Polytechnic University (UM6P), Benguerir 43150, Morocco
Materials 2026, 19(2), 368; https://doi.org/10.3390/ma19020368
Submission received: 26 November 2025 / Revised: 30 December 2025 / Accepted: 9 January 2026 / Published: 16 January 2026
Versions Notes

Abstract

Quercetin’s 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’s 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 (−206.65 kJ mol−1) 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 (−147.16 kJ mol−1), dominated by van der Waals interactions. Charge-transfer analysis shows that the hydrophilic (001) surface exhibits a net charge transfer of −0.198 e, approximately 2.4 times greater than that of the hydrophobic (00-1) surface (−0.083 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.
Keywords: clay; flavonoid; surface engineering; nanocarrier design; food; encapsulation clay; flavonoid; surface engineering; nanocarrier design; food; encapsulation

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MDPI and ACS Style

Ayad, A.; Harrou, A.; El Himri, A.; Benali, M.; Dira, A.; Aparicio, S.; Gutiérrez, A.; Soldera, A.; Gharibi, E. Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study. Materials 2026, 19, 368. https://doi.org/10.3390/ma19020368

AMA Style

Ayad A, Harrou A, El Himri A, Benali M, Dira A, Aparicio S, Gutiérrez A, Soldera A, Gharibi E. Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study. Materials. 2026; 19(2):368. https://doi.org/10.3390/ma19020368

Chicago/Turabian Style

Ayad, Abdelilah, Achraf Harrou, Abdelouahad El Himri, Mohammed Benali, Abdelouassia Dira, Santiago Aparicio, Alberto Gutiérrez, Armand Soldera, and Elkhadir Gharibi. 2026. "Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study" Materials 19, no. 2: 368. https://doi.org/10.3390/ma19020368

APA Style

Ayad, A., Harrou, A., El Himri, A., Benali, M., Dira, A., Aparicio, S., Gutiérrez, A., Soldera, A., & Gharibi, E. (2026). Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study. Materials, 19(2), 368. https://doi.org/10.3390/ma19020368

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