Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces.

ABSTRACT: Desolvation barriers are present for solute-solvent exchange events, such as ligand binding to an enzyme active site, during protein folding, and at battery electrodes. For solution-grown crystals, desolvation at kink sites can be the rate-limiting step for growth. However, desolvation and the associated kinetic barriers are poorly understood. In this work, we use rare-event simulation techniques to investigate attachment/detachment events at kink sites of a NaCl crystal in water. We elucidate the desolvation mechanism and present an optimized reaction coordinate, which involves one solute collective variable and one solvent collective variable. The attachment/detachment pathways for Na⁺ and Cl^- are qualitatively similar, with quantitative differences that we attribut

SUBMITTER: Joswiak MN 

PROVIDER: S-EPMC5789917 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature