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Volume 16
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10.3390/ma16031116
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Article

The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials

by
Krzysztof Szyszkiewicz-Warzecha
1,
Grażyna Wilczek-Vera
2,
Andrzej Lewenstam
1,
Anna Górska
1,
Jacek Tarasiuk
1 and
Robert Filipek
1,*
1
Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Kraków, Poland
2
Department of Chemistry, McGill University, 845 Sherbrooke Street West Montreal, Montreal, QC H3A 0G4, Canada
*
Author to whom correspondence should be addressed.
Materials 2023, 16(3), 1116; https://doi.org/10.3390/ma16031116
Submission received: 22 December 2022 / Revised: 20 January 2023 / Accepted: 21 January 2023 / Published: 28 January 2023
(This article belongs to the Special Issue Mathematical Modeling of Building Materials)
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Abstract

The significance of ion activity in transport through a porous concrete material sample with steel rebar in its center and bathing solution is presented. For the first time, different conventions and models of ion activity are compared in their significance and influence on the ion fluxes. The study closes an interpretational gap between ion activity in a stand-alone (stagnant) electrolyte solution and ion transport (dynamic) through concrete pores. Ionic activity models developed in stationary systems, namely, the Debye–Hückel (DH), extended DH, Davies, Truesdell–Jones, and Pitzer models, were used for modeling the transport of ions driven through the activity gradient. The activities of ions are incorporated into a frame of the Nernst–Planck–Poisson (NPP) equations. Calculations were done with COMSOL software for a real concrete microstructure determined by X-ray computed tomography. The concentration profiles of four ions (Na+, Cl−, K+, OH−), the ionic strength, and the electric potential in mortar (with pores) and concrete samples (with aggregates and pores) are presented and compared. The Pitzer equation gave the most reliable results for all systems studied. The difference between the concentration profiles calculated with this equation and with the assumption of the ideality of the solution is negligible while the potential profiles are clearly distinguishable.
Keywords: multi-ion transport modeling; Nernst–Planck–Poisson equations; cementitious materials; activity of ions; concentrated electrolyte; Pitzer model; X-ray computed tomography; 3D concrete microstructure multi-ion transport modeling; Nernst–Planck–Poisson equations; cementitious materials; activity of ions; concentrated electrolyte; Pitzer model; X-ray computed tomography; 3D concrete microstructure

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MDPI and ACS Style

Szyszkiewicz-Warzecha, K.; Wilczek-Vera, G.; Lewenstam, A.; Górska, A.; Tarasiuk, J.; Filipek, R. The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials. Materials 2023, 16, 1116. https://doi.org/10.3390/ma16031116

AMA Style

Szyszkiewicz-Warzecha K, Wilczek-Vera G, Lewenstam A, Górska A, Tarasiuk J, Filipek R. The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials. Materials. 2023; 16(3):1116. https://doi.org/10.3390/ma16031116

Chicago/Turabian Style

Szyszkiewicz-Warzecha, Krzysztof, Grażyna Wilczek-Vera, Andrzej Lewenstam, Anna Górska, Jacek Tarasiuk, and Robert Filipek. 2023. "The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials" Materials 16, no. 3: 1116. https://doi.org/10.3390/ma16031116

APA Style

Szyszkiewicz-Warzecha, K., Wilczek-Vera, G., Lewenstam, A., Górska, A., Tarasiuk, J., & Filipek, R. (2023). The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials. Materials, 16(3), 1116. https://doi.org/10.3390/ma16031116

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