Adsorption at Nanoconfined Solid-Water Interfaces

Abstract

Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and computational models have made tremendous progress in capturing reactions at solid surfaces. The interfacial reactivity of a solid surface, however, can change dramatically and unexpectedly when it is confined to the nanoscale. Nanoconfinement can arise in different geometries such as pores/cages (3-D confinement), channels (2-D confinement) and slits (1-D confinement). Therefore, measurements on unconfined surfaces, and molecular models parameterized based on these measurements, fail to capture chemical behaviors under nanoconfinement. This review evaluates recent experimental and theoretical advances, with a focus on adsorption at solid-water interfaces. We review how nanoconfinement alters the physico-chemical properties of water, and how the structure and dynamics of nanoconfined water dictate energetics, pathways, and products of adsorption in nanopores. The implications of these findings and future research directions are discussed.

Manuscript accepted for publication Annu. Rev. Phys. Chem (2023)

References in corpus (3)

• ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
• Machine learning for molecular simulation
• Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity

Cited by in corpus (3)

• Atomic scale insights into NaCl nucleation in nanoconfined environments
• Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange
• Anomalous Ion Confinement Penalties and Giant Ion-Screening Effects in One-Dimensional Nanopores