Charge-Confinement Interactions at the Nanoscale: From Hydration Dynamics to Nanoscale Thermodynamics

This seminar explores solute-solvent interactions in nanoconfined environments, emphasizing how molecular-scale electrostatics, hydration dynamics, and confinement govern ion transport. Molecular dynamics simulations reveal that disruption of hydration shells plays a key role in ion selectivity, with strongly hydrated anions facing enhanced electrostatic repulsion upon partial dehydration.

The study highlights how confinement alters interfacial electrostatics, leading to effects like over-screening and modified wettability. It also shows that hydration thermodynamics can redefine classical interfacial concepts, such as the Hamaker constant, by incorporating both Coulombic and van der Waals interactions. Additionally, confinement induces ordering in solute and solvent structures, affecting overall transport energetics.

By combining nonequilibrium thermodynamics with interfacial physics, the lecture provides a framework to understand nanoscale transport phenomena, with implications for nanofluidics, selective membranes, and energy systems.