Atomic scale insights into NaCl nucleation in nanoconfined environments

• DOI: 10.1039/d4sc04042b
• Publication Date: 2024-08-23T10:22:04Z
• Authors: Ruiyu Wang; Pratyush Tiwary
• Keywords: Chemical Physics (physics.chem-ph); Chemistry; Physics - Chemical Physics; FOS: Physical sciences; 0210 nano-technology; 0104 chemical sciences

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, successfully induce phase transitions between solid, liquid, and a hydrated phase, typically observed at lower temperatures in bulk environments. Interestingly, nano-confinement serves to stabilize solid elevate melting points. Our explain these findings by underscoring significant role of water, alongside ion aggregation subtle, anistropic dielectric behavior, driving nano-constrained This letter thus provides framework for sampling, analyzing understanding processes under nano-confinement.