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Molecular dynamics study on coupled ion transport in aluminum-doped cement-based materials
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering. School of Civil Engineering, Southeast University, 211189 Nanjing, PR China; National Engineering Research Center for Prestressing Technology, Southeast University, 211189 Nanjing, PR China.ORCID iD: 0000-0002-8372-1967
School of Civil Engineering, Southeast University, 211189 Nanjing, PR China.
School of Civil Engineering, Southeast University, 211189 Nanjing, PR China.
School of Civil Engineering, Southeast University, 211189 Nanjing, PR China.ORCID iD: 0000-0001-8942-0180
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2021 (English)In: Construction and Building Materials, ISSN 0950-0618, E-ISSN 1879-0526, Vol. 295, article id 123645Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations were performed to investigate coupled ion transport in the two main hydration products of aluminum-doped cement-based materials, including calcium aluminate-silicate hydrate (C-A-S-H) gel and calcium hydroxide (CH). Each material was simulated in three solutions (1 mol/L NaCl, 0.5 mol/L NaCl + 0.5 mol/L Na2SO4, and 1 mol/L Na2SO4). Sulfate ions were found to promote the aggregation of other ions in solution to form ion clusters that block the materials’ nanopores to some degree, slowing their erosion. The magnitude of this reduction is significantly greater for the C-A-S-H than for CH because the ion clusters in the C-A-S-H gel are adsorbed at the interface where they cause “necking”, whereas in CH they move with the solution and are not adsorbed at the material’s surface. Sodium ions adsorb more strongly to C-A-S-H gels than chloride ions, but the opposite is true for CH. The two hydration products thus have markedly different effects on ions transport.

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 295, article id 123645
Keywords [en]
Molecular dynamics simulation, Coupling transport, Aluminum-doped cement-based materials, Concrete durability
National Category
Physical Chemistry
Research subject
Structural Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-84656DOI: 10.1016/j.conbuildmat.2021.123645ISI: 000663785900007Scopus ID: 2-s2.0-85106646737OAI: oai:DiVA.org:ltu-84656DiVA, id: diva2:1557951
Note

Validerad;2021;Nivå 2;2021-05-27 (beamah);

Forskningsfinansiär: National Natural Science Foundation of China (51378104)

Available from: 2021-05-27 Created: 2021-05-27 Last updated: 2023-02-08Bibliographically approved

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Tu, YongmingCao, JieSas, GabrielElfgren, Lennart

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