Molecular modeling applied to corrosion inhibition : a critical review
Castillo-Robles, Jose Maria (Institut Català de Nanociència i Nanotecnologia)
Martins, Ernane (Institut Català de Nanociència i Nanotecnologia)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Cole, Ivan (Royal Melbourne Institute of Technology)

Data:	2024
Resum:	In the last few years, organic corrosion inhibitors have been used as a green alternative to toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental mechanisms determining their inhibition performance are still far from understood. Molecular modeling can provide important insights into those mechanisms, allowing for a detailed analysis of the corrosion inhibition (CI) process. However, CI modeling is frequently underexplored and commonly used in a standardized way following a pre-determined recipe to support experimental data. We highlight six fundamental aspects (A) that one should consider when modeling CI: (A1) the electronic properties of isolated inhibitors, (A2) the interaction of the inhibitor with the surface, (A3) the surface model, (A4) the effect of the anodic and cathodic zones on the surface, (A5) the solvent effects, and (A6) the electrodes' potential effects. While A1-A3 are more frequently investigated, A4-A6 and some more complex surface models from A3 are usually not considered and represent gaps in the CI modeling literature. In this review, we discuss the main features of molecular modeling applied to CI, considering the aforementioned key aspects and focusing on the gaps that the emerging approaches aim to fill. Filling these gaps will allow performing more detailed simulations of the CI process, which, coupled with artificial intelligence (AI) methods and multiscale approaches, might construct the bridge between the nanoscale CI modeling and the continuum scale of the CI processes.
Ajuts:	Agencia Estatal de Investigación PID2022-139776NB-C62 Agència de Gestió d'Ajuts Universitaris i de Recerca 2021/SGR-1519 Agencia Estatal de Investigación CEX2021-001214-S
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article de revisió ; recerca ; Versió publicada
Publicat a:	npj Materials Degradation, Vol. 8 (July 2024) , art. 72, ISSN 2397-2106

DOI: 10.1038/s41529-024-00478-2

20 p, 2.4 MB

El registre apareix a les col·leccions:
Documents de recerca > Documents dels grups de recerca de la UAB > Centres i grups de recerca (producció científica) > Ciències > Institut Català de Nanociència i Nanotecnologia (ICN2)
Articles > Articles de recerca
Articles > Articles publicats