Molecular Dynamics Simulations of Chloride and Sulfate Ion Transport in C-S-H gel and γ-FeOOH Nanopores Show others and affiliations
2022 (English) In: JOURNAL OF ADVANCED CONCRETE TECHNOLOGY, ISSN 1346-8014, Vol. 20, no 12, p. 720-731Article in journal (Refereed) Published
Abstract [en]
Interactions between Cl-, SO42-and cementitious materials, reinforcement passive films influence the durability of rein-forced concrete structures. Transport of three solutions (NaCl, Na2SO4, mixed) in calcium silicate hydrate (C-S-H) gel, gamma- FeOOH nanopores was investigated using molecular dynamics. Solution transport in gamma-FeOOH nanopores is slower than in C-S-H gel nanopores because of the lesser hydrophilicity of gamma-FeOOH surface. SO42-can form ion clusters to hinder the solution transport and atomic motion, and the ion clusters appear in the solution more frequently than at the interface. Temporary adsorption of Cl-, SO42-on substrate surfaces occurs during transport because of Ca-Cl, Ca-SO4 ionic bonds on the C-S-H surface and Ho (hydroxyl hydrogen atoms)-Cl, Ho-SO4 hydrogen bonds on the gamma-FeOOH surface, and these bonds are influenced by the local structure. Two substrates interact with water, Cl-, SO42-via distinct microscopic mechanisms.
Place, publisher, year, edition, pages Japan Concrete Inst , 2022. Vol. 20, no 12, p. 720-731
National Category
Construction Management Physical Chemistry
Research subject Structural Engineering
Identifiers URN: urn:nbn:se:ltu:diva-95335 DOI: 10.3151/jact.20.720 ISI: 000906864900001 Scopus ID: 2-s2.0-85144613858 OAI: oai:DiVA.org:ltu-95335 DiVA, id: diva2:1729075
Note Validerad;2023;Nivå 2;2023-01-19 (joosat);
Funder: National Natural Science Foundation of China (51378104)
2023-01-192023-01-192023-05-08 Bibliographically approved