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


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 purpose 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-.



subject category

Chemistry; Science & Technology - Other Topics; Materials Science; Physics


Leruth, GN; Kuznetsova, A; Tedim, J; Gomes, JRB; Galvao, TLP

our authors


This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 & LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). It was also financed in the framework of projects DataCor (POCI-010145-FEDER-030256 and PTDC/QUI-QFI/30256/2017,, NATURAL (CENTRO-01-0247-FEDER-047080), and the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement ID 101007430 (COAT4LIFE). Alena Kuznetsova thanks FCT for an individual PhD grant (SFRH/BD/89490/2012).

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