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 derWaals 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.
