A research article from the Department of Physics, College of Science at Sultan Qaboos University (SQU), has been featured on the cover page of The Journal of Physical Chemistry C , a leading peer-reviewed journal published by the American Chemical Society (ACS) and ranked in the Q1 category in physical chemistry and materials science.
The study, titled “Coverage-Induced Confinement Effects on the Solvation Structure and Thermodynamics of Functionalized Gold Nanoparticles,” investigates how surface functionalization and molecular coverage influence the behavior of gold nanoparticles at the nanoscale.
Gold nanoparticles with surface functionalization are widely used to enhance stability and biocompatibility, making them suitable candidates for advanced biomedical technologies such as drug delivery systems, biosensors, bioimaging, and photothermal cancer therapy. They are also increasingly utilized in catalysis and energy applications. Their performance in these areas depends strongly on how their surfaces interact with the surrounding medium—particularly interfacial water—at the nanoscale. Understanding the thermodynamics and intermolecular structure of interfacial water is therefore essential in the nanoparticle design process.
Using molecular dynamics (MD) simulations and grid inhomogeneous solvation theory (GIST) analysis, the researchers examined how varying the surface coverage density of functional groups on gold nanoparticles affects their interaction with surrounding water molecules. As surface functionalization density increases, a nanoscale confinement effect emerges, restructuring nearby water molecules and modifying both enthalpic and entropic contributions to stability. These nanoscale structural changes directly influence macroscopic thermodynamic behavior, demonstrating that nanoparticle miscibility and stability can be tuned through precise engineering of surface functional group density.
Overall, the research provides mechanistic insight into how surface chemistry governs interfacial water structure, offering practical design principles for optimizing nanoparticle performance across biomedical, catalytic, and energy-related applications.
Selection of the study for the journal’s cover reflects the editorial board’s recognition of the scientific relevance and visual impact of the work. Cover articles are chosen from a limited number of published papers to represent each issue and highlight research of particular interest to the international scientific community.
This achievement underscores Sultan Qaboos University’s growing global presence in nanoscience and advanced materials research.
The Journal of Physical Chemistry C
Computational simulation/modeling
Not applicable
Coverage-Induced Confinement Effects on the Solvation Structure and Thermodynamics of Functionalized Gold Nanoparticles: A Molecular Dynamics Simulation and Grid Inhomogeneous Solvation Theory Study
16-Nov-2025