Atomic scale insights into NaCl nucleation in nanoconfined environments

Abstract

In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our simulations, we successfully induce phase transitions between solid, liquid, and a hydrated phase, typically observed at lower temperatures in bulk environments. Interestingly, while generally speaking nano-confinement serves to stabilize the solid phase and elevate melting points, there are subtle variations in the thermodynamics of competing phases with the precise extent of confinement. Our simulations explain these findings by underscoring the significant role of water, alongside ion aggregation and subtle, anisotropic dielectric behavior, in driving nucleation within nano-confined environments. This report thus provides a framework for sampling, analyzing and understanding nucleation processes under nano-confinement.