Crumbling crystals: on the dissolution mechanism of NaCl in water.

ABSTRACT: Dissolution of ionic salts in water is ubiquitous, particularly for NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they provide the spatio-temporal resolution that can be difficult to obtain experimentally. Nevertheless, the complexity of various inter- and intra-molecular interactions require careful treatment and long time scale simulations, both of which are typically hindered by computational expense. Here, we use advances in machine learning potential methodology to resolve at an ab initio level of theory the dissolution mechanism of NaCl in water. The picture that emerges is that of a steady ion-wise unwrapping of the crystal preceding its rapid disintegration, reminiscent o

SUBMITTER: O'Neill N 

PROVIDER: S-EPMC11483817 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature