DataVXAdvances in Cement ResearchPaper
journal article·2023-02

Molecular dynamics study on coupled ion transport in aluminium-doped cement-based materials: effect of concentration

Rongjia Wen, Yongming Tu, Tong Guo, Qian Yu, Pan Shi, Yuanhui Ji, Oisik Das, Michael Försth, Gabriel Sas, Lennart Elfgren

Advances in Cement Research· Volume 35· Issue 2
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Source abstract

Abstract

The mutual inhibition effect of transport of sulfate and chloride in concrete specimens was determined in a macroscopic experiment. A higher concentration of sulfate has a better inhibition effect on chloride transport and the opposite is also true. In this paper, molecular dynamics (MD) simulation was performed to explore the effect of concentration (0, 0.5, 1.0 mol/l) on the transport of mixed solutions (sodium chloride (NaCl) and sodium sulfate (Na2SO4)) in the main hydration products of aluminium-doped cement-based materials (i.e. calcium–aluminium–silicate–hydrate (C–A–S–H) gel). Sulfate was found to promote the aggregation of other ions to form ion clusters, which can reduce the effective width of the channel entrance and create a ‘necking’ effect, thus reducing the overall transport rate of the solution. With the increase of sodium chloride concentration, sulfate ions in the mixed solution can adsorb more Na+ and Cl− ions, and then form larger ion clusters to block the nanopores. Moreover, with increasing sodium sulfate concentration, a higher amount of sulfate ions existing in the solution makes it possible to form more ion clusters. The results can provide a reasonable nanoscale explanation for macroscopic experiment.
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Research context

Nanomaterials

OpenAlex topics: Concrete and Cement Materials Research · Smart Materials for Construction · Ferroelectric and Piezoelectric Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Research Assistant, Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, Nanjing, P. R. China

Associate Professor, Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, Nanjing, P. R. China (corresponding author: , )

National Engineering Research Center for Prestressing Technology, Southeast University, Nanjing, P. R. China

Division of Structural and Fire Engineering, Department of Civil, Environmental and Natural Resources Engineering, Luleå University of Technology, Luleå, Sweden

Professor, Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, Nanjing, P. R. China

PhD student, Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, Nanjing, P. R. China

Master student, Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, School of Civil Engineering, Southeast University, Nanjing, P. R. China

Professor, School of Chemistry and Chemical Engineering, Southeast University, Nanjing, P. R. China

Researcher, Division of Structural and Fire Engineering, Department of Civil, Environmental and Natural Resources Engineering, Luleå University of Technology, Luleå, Sweden

Professor, Division of Structural and Fire Engineering, Department of Civil, Environmental and Natural Resources Engineering, Luleå University of Technology, Luleå, Sweden

Professor, SINTEF Narvik AS, Narvik, Norway

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