RT info:eu-repo/semantics/article
T1 Polarity-Driven Selective Adsorption of Quercetin on Kaolinite: An Integrated DFT and Monte Carlo Study
A1 Ayad, Abdelilah
A1 El Himri, Abdelouahad
A1 Harrou, Achraf
A1 Benali, Mohammed
A1 Dira, Abdelouassia
A1 Aparicio Martínez, Santiago
A1 Gutiérrez Vega, Alberto
A1 Soldera, Armand
A1 Gharibi, Elkhadir
K1 Clay
K1 Flavonoid
K1 Surface engineering
K1 Nanocarrier design
K1 Food
K1 Encapsulation
K1 Caolinita
K1 Kaolinite
AB Quercetin’s therapeutic potential is limited by its poor water solubility and rapid degradation.Natural clay minerals such as kaolinite present sustainable platforms for drugdelivery, yet the molecular mechanisms of drug encapsulation are not fully understood.Specifically, the role of kaolinite’s structural polarity, its hydrophilic aluminol (001) and hydrophobicsiloxane (00-1) basal surfaces, in selective drug adsorption remains unexplored.This study combines Monte Carlo sampling and Density Functional Theory (DFT) to providethe first quantitative, atomistic comparison of quercetin adsorption on both kaolinitesurfaces. The results demonstrate a pronounced polarity-driven selectivity. Strong, exothermicadsorption (−206.65 kJ mol−1) occurs on the hydrophilic (001) surface, stabilized bya network of five hydrogen bonds. In contrast, the hydrophobic (00-1) surface exhibitssignificantly weaker sorption (−147.16 kJ mol−1), dominated by van derWaals interactions.Charge-transfer analysis shows that the hydrophilic (001) surface exhibits a net chargetransfer 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 densityof states. By linking hydrogen bonding and charge transfer to adsorption energy, theseresults elucidate how surface polarity dictates drug encapsulation. This work establishes apredictive framework for designing kaolinite-based nanocarriers with optimized stability,bioavailability, and controlled release, guiding the development of sustainable drug deliverysystems. It is noted that this DFT study models adsorption at 0 K using periodic slabmodels in a vacuum.
PB MDPI
YR 2026
FD 2026-01
LK https://hdl.handle.net/10259/11996
UL https://hdl.handle.net/10259/11996
LA eng
NO AS gratefully acknowledges the Natural Sciences and Engineering ResearchCouncil (NSERC) of Canada (Grant no. RGPIN-2024-05202). A. Ayad gratefully acknowledges theCNRST (Centre National pour la Recherche Scientifique et Technique) in Morocco for the PhD scholarship.Authors gratefully acknowledges Eleni Gianni, Applied Mineralogy|Molecular Simulations,Centre for Research and Technology Hellas.
DS Repositorio Institucional de la Universidad de Burgos
RD 06-sep-2026