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Molecular Dynamics Simulations of Chloride and Sulfate Ion Transport in C-S-H gel and γ-FeOOH Nanopores
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering. Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, 211189, Nanjing, P.R. China; National Engineering Research Center for Prestressing Technology, Southeast University, 211189, Nanjing, P.R. China.ORCID iD: 0000-0002-8372-1967
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, 211189, Nanjing, P.R. China.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering. Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, 211189, Nanjing, P.R. China.ORCID iD: 0000-0003-2668-1329
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, 211189, Nanjing, P.R. China.ORCID iD: 0000-0001-8942-0180
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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-95335DOI: 10.3151/jact.20.720ISI: 000906864900001Scopus ID: 2-s2.0-85144613858OAI: oai:DiVA.org:ltu-95335DiVA, id: diva2:1729075
Note

Validerad;2023;Nivå 2;2023-01-19 (joosat);

Funder: National Natural Science Foundation of China (51378104)

Available from: 2023-01-19 Created: 2023-01-19 Last updated: 2023-05-08Bibliographically approved

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Tu, YongmingLiu, DongyunCao, JieDas, OisikFörsth, MichaelSas, GabrielElfgren, Lennart

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