Molecular dynamics simulations of ion migration and adsorption on the surfaces of AFm hydratesShow others and affiliations
2023 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 615, article id 156390Article in journal (Refereed) Published
Abstract [en]
Chloride salts can cause severe corrosion damage to reinforcing steel bars in cement-based materials whereas nitrite salts inhibit corrosion. The storage and release of these two anions in cement materials occurs mainly at the interface of monosulfoaluminate (AFm) hydrates. In this paper, molecular dynamics are used to analyze the interaction between anions and AFm phases and clarify the competitive relationships between the anions at adsorption sites on the AFm surface. It was found that the ordered structure of the [Ca2Al(OH)6]+ layers of the AFm plays a key role in anion adsorption and that the mobility of ions desorbed from AFm layers decreases linearly with increasing proximity to the AFm surfaces.
Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 615, article id 156390
Keywords [en]
Interface interaction, Ion corrosion, Ion mobility, Molecular dynamics, Monosulfoaluminate hydrate
National Category
Physical Chemistry
Research subject
Structural Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-95563DOI: 10.1016/j.apsusc.2023.156390ISI: 000963225500001Scopus ID: 2-s2.0-85146673191OAI: oai:DiVA.org:ltu-95563DiVA, id: diva2:1736092
Note
Validerad;2023;Nivå 2;2023-02-10 (hanlid);
Funder: National Natural Science Foundation of China (51378104); Jiangsu Province (BZ2021011)
2023-02-102023-02-102023-04-21Bibliographically approved