Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles

Gerard Novell Leruth, Alena Kuznetsova, João Tedim, José R. B. Gomes, Tiago L. P. Galvão
2022 Nanomaterials  
A classical molecular dynamics (MD) model of fully unconstrained layered double hydroxide (LDH) particles in aqueous NaCl solution was developed to explore the initial stages of the anion exchange process, a key feature of LDHs for their application in different fields. In particular, this study focuses on the active corrosion protection mechanism, where LDHs are able to entrap aggressive species from the solution while releasing fewer corrosive species or even corrosion inhibitors. With this
more » ... rpose in mind, it was explored the release kinetics of the delivery of nitrate and 2-mercaptobenzothiazole (MBT, a typical corrosion inhibitor) from layered double hydroxide particles triggered by the presence of aggressive chloride anions in solution. It was shown that the delamination of the cationic layers occurs during the anion exchange process, which is especially evident in the case of MBT−.
doi:10.3390/nano12224039 pmid:36432324 pmcid:PMC9695576 fatcat:kfq6g5penvgjdo3mn54dppukuy