Investigation of the Penetration of Water and Chloride into Unsaturated Concrete: An Experimental and Molecular Dynamics Study
Publication: Journal of Materials in Civil Engineering
Volume 36, Issue 12
Abstract
Unsaturated transport of water and chloride into concrete was investigated using capillary absorption tests and molecular dynamics (MD) modeling. Results showed that a linear relation between capillary absorption rate and saturation degree (SD) of concrete was significantly influenced by water to cement ratio () due to different pore-size distributions. Chloride penetration depth was reduced at high SD and low . The relationship model of chloride diffusion coefficient with and SD is proposed. MD modeling was conducted to simulate water molecules and ion transport in the nanopores of calcium silicate hydrate gel. The MD study indicated that the rapid capillary absorption of water and ions in the dry state followed the Lucas–Washburn equation, and the slow diffusion of solution species in the saturated state matched well with Fick’s second law. MD also attributed the slow transport rate of water and ions in cementitious materials with fine microstructures to the pronounced filter effect of nanometer confinement and the longer resident time on a hydrate’s surface as a result of the electrostatic trapping of surface silicate and calcium atoms.
Get full access to this article
View all available purchase options and get full access to this article.
Data Availability Statement
Some or all data, models, or code that support the findings of this study are available from the corresponding author upon reasonable request.
Acknowledgments
The authors gratefully acknowledge financial support from National Natural Science Foundation of China (No. 52278263), the Mount Taishan Scholar Programme of Shandong Province (No. tsqn202306231), and Tmduracon 2022006.
References
Abdelrahman, M., and Y. Xi. 2018. “The effect of w/c ratio and aggregate volume fraction on chloride penetration in non-saturated concrete.” Constr. Build. Mater. 191 (Dec): 260–269. https://doi.org/10.1016/j.conbuildmat.2018.10.013.
ASTM. 2020. Standard test method for measurement of rate of absorption of water by hydraulic-cement concretes. ASTM C1585-13. West Conshohocken, PA: ASTM.
Conciatori, D., H. Sadouki, and E. Brühwiler. 2008. “Capillary suction and diffusion model for chloride ingress into concrete.” Cem. Concr. Res. 38 (12): 1401–1408. https://doi.org/10.1016/j.cemconres.2008.06.006.
de Vera, G., M. A. Climent, E. Viqueira, C. Antón, and C. Andrade. 2007. “A test method for measuring chloride diffusion coefficients through partially saturated concrete. Part II: The instantaneous plane source diffusion case with chloride binding consideration.” Cem. Concr. Res. 37 (5): 714–724. https://doi.org/10.1016/j.cemconres.2007.01.008.
fib (Fédération Internationale du Béton). 2006. Fib bulletin 34-model code for service life design. Hoboken, NJ: Wiley.
fib (Fédération Internationale du Béton). 2013. Fib model code for concrete structures 2010. Hoboken, NJ: Wiley.
Guimarães, A. T. C., M. A. Climent, G. D. Vera, G. de Vera, F. J. Vicente, F. T. Rodrigues, and C. Andrade. 2011. “Determination of chloride diffusivity through partially saturated Portland cement concrete by a simplified procedure.” Constr. Build. Mater. 25 (2): 785–790. https://doi.org/10.1016/j.conbuildmat.2010.07.005.
Homan, L., A. N. Ababneh, and Y. Xi. 2016. “The effect of moisture transport on chloride penetration in concrete.” Constr. Build. Mater. 125 (Oct): 1189–1195. https://doi.org/10.1016/j.conbuildmat.2016.08.124.
Hou, D. S., Y. T. Jia, J. Yu, P. G. Wang, and Q. F. Liu. 2018. “Transport properties of sulfate and chloride ions confined between calcium silicate hydrate surfaces: A molecular dynamics study.” J. Phys. Chem. C 122 (49): 28021–28032. https://doi.org/10.1021/acs.jpcc.8b07484.
Hou, D. S., Z. Y. Lu, P. Zhang, and Q. J. Ding. 2016. “Molecular structure and dynamics of an aqueous sodium chloride solution in nano-pores between portlandite surfaces: A molecular dynamics study.” Phys. Chem. Chem. Phys. 18 (3): 2059–2069. https://doi.org/10.1039/C5CP05884H.
Hou, D. S., T. J. Zhao, P. G. Wang, Z. J. Li, and J. R. Zhang. 2014. “Molecular dynamics study on the mode I fracture of calcium silicate hydrate under tensile loading.” Eng. Fract. Mech. 131 (Nov): 557–569. https://doi.org/10.1016/j.engfracmech.2014.09.011.
Huet, B., V. L’Hostis, G. Santarini, D. Feron, and H. Idrissi. 2007. “Steel corrosion in concrete: Determinist modeling of cathodic reaction as a function of water saturation degree.” Corros. Sci. 49 (4): 1918–1932. https://doi.org/10.1016/j.corsci.2006.10.005.
Iqbal, P. O. N., and T. Ishida. 2007. “Modeling of chloride transport in concrete coupled with moisture migration in marine environment based on thermodynamic approach.” Soc. Social Manage. Syst. Internet J. 3 (1): 40–52.
Jiang, J., L. Guo, L. Tang, and Y. Zhang. 2021. “The manner and extent to which the hydration shell impacts interactions between hydrated species.” Phys. Chem. Chem. Phys. 23 (36): 20496–20508. https://doi.org/10.1039/D1CP03368A.
Kalinichev, A. G., J. Wang, and R. J. Kirkpatrick. 2007. “Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials.” Cem. Concr. Res. 37 (3): 337–347. https://doi.org/10.1016/j.cemconres.2006.07.004.
Kameche, Z. A., F. Ghomari, M. Choinska, and A. Khelidj. 2014. “Assessment of liquid water and gas permeabilities of partially saturated ordinary concrete.” Constr. Build. Mater. 65 (Aug): 551–565. https://doi.org/10.1016/j.conbuildmat.2014.04.137.
Kiani, B., R. Y. Liang, and J. Gross. 2018. “Material selection for repair of structural concrete using VIKOR method.” Case Stud. Constr. Mater. 8 (Jun): 489–497. https://doi.org/10.1016/j.cscm.2018.03.008.
Li, C. Q. 2009. Study on water and ionic transport processes in cover concrete under drying-wetting cycles. Beijing, China: Tsinghua Univ.
Li, W., M. Pour-Ghaz, P. Trtik, M. Wyrzykowski, B. Münch, P. Lura, P. Vontobel, E. Lehmann, and W. J. Weiss. 2016. “Using neutron radiography to assess water absorption in air entrained mortar.” Constr. Build. Mater. 110 (May): 98–105. https://doi.org/10.1016/j.conbuildmat.2016.02.001.
Manual DC. 2000. The European Union-Brite Euram III-general guidelines for durability design and redesign. Bath, UK: Univ. of Bath.
Min, W., and B. Johannesson. 2014. “Impact of sample saturation on the detected porosity of hardened concrete using low temperature calorimetry.” Thermochim. Acta 580 (3): 66–78. https://doi.org/10.1016/j.tca.2014.02.002.
Mishra, R. K., et al. 2017. “cemff: A force field database for cementitious materials including validations, applications and opportunities.” Cem. Concr. Res. 102 (Dec): 68–89. https://doi.org/10.1016/j.cemconres.2017.09.003.
Nielsen, E. P., and M. R. Geiker. 2003. “Chloride diffusion in partially saturated cementitious material.” Cem. Concr. Res. 33 (1): 133–138. https://doi.org/10.1016/S0008-8846(02)00939-0.
Oyarzua, E., J. H. Walther, A. Mejía, and H. A. Zambrano. 2015. “Early regimes of water capillary flow in slit silica nanochannels.” Phys. Chem. Chem. Phys. 17 (22): 14731–14739. https://doi.org/10.1039/C5CP01862E.
Panesar, D. K., and S. E. Chidiac. 2009. “Capillary suction model for characterizing salt scaling resistance of concrete containing GGBFS.” Cem. Concr. Compos. 31 (8): 570–576. https://doi.org/10.1016/j.cemconcomp.2009.01.004.
Polder, R. B., G. Leegwater, D. Worm, and W. Courage. 2014. “Service life and life cycle cost modelling of cathodic protection systems for concrete structures.” Cem. Concr. Compos. 47 (Mar): 69–74. https://doi.org/10.1016/j.cemconcomp.2013.05.004.
Rucker-Gramm, P., and R. E. Beddoe. 2010. “Effect of moisture content of concrete on water uptake.” Cem. Concr. Res. 40 (1): 102–108. https://doi.org/10.1016/j.cemconres.2009.09.001.
Saetta, A. V., R. V. Scotta, and R. V. Vitaliani. 1993. “Analysis of chloride diffusion into partially saturated concrete.” ACI Mater. J. 90 (5): 441–451. https://doi.org/10.14359/3874.
Sánchez, M., et al. 2018. “External treatments for the preventive repair of existing constructions: A review.” Constr. Build. Mater. 193 (Dec): 435–452. https://doi.org/10.1016/j.conbuildmat.2018.10.173.
Shan, X., and H. Chen. 1993. “Lattice Boltzmann model for simulating flows with multiple phases and components.” Physical Rev. E 47 (3): 1815–1819. https://doi.org/10.1103/PhysRevE.47.1815.
Smyl, D., F. Ghasemzadeh, and M. Pour-Ghaz. 2016. “Modeling water absorption in concrete and mortar with distributed damage.” Constr. Build. Mater. 125 (Oct): 438–449. https://doi.org/10.1016/j.conbuildmat.2016.08.044.
Taffese, W. Z., and E. Sistonen. 2017. “Machine learning for durability and service-life assessment of reinforced concrete structures: Recent advances and future directions.” Autom. Constr. 77: 1–14.
Vedalakshmi, R., R. R. Devi, B. Emmanuel, and N. Palaniswamy. 2008. “Determination of diffusion coefficient of chloride in concrete: An electrochemical impedance spectroscopic approach.” Mater. Struct. 41 (7): 1315–1326. https://doi.org/10.1617/s11527-007-9330-1.
Wang, P. G., Y. T. Jia, T. Li, D. S. Hou, and Q. Zheng. 2018. “Molecular dynamics study on ions and water confined in the nanometer channel of Friedel’s salt: Structure, dynamics and interfacial interaction.” Phys. Chem. Chem. Phys. 20 (42): 27049–27058. https://doi.org/10.1039/C8CP02450B.
Wang, P. G., R. Mo, S. Li, J. Xu, Z. Q. Jin, T. J. Zhao, and D. Z. Wang. 2021. “A chemo-damage-transport model for chloride ions diffusion in cement-based materials: Combined effects of sulfate attack and temperature.” Constr. Build. Mater. 288 (Jun): 123121. https://doi.org/10.1016/j.conbuildmat.2021.123121.
Wang, P. G., R. Mo, X. M. Zhou, J. Xu, Z. Q. Jin, and T. J. Zhao. 2021b. “A chemo-thermo-damage-transport model for concrete subject to combined chloride-sulfate attack considering the effect of calcium leaching.” Constr. Build. Mater. 306 (9): 124918. https://doi.org/10.1016/j.conbuildmat.2021.124918.
Wang, P. G., Y. Wang, T. J. Zhao, C. S. Xiong, P. Z. Xu, J. Zhou, and Z. H. Fan. 2020. “Effectiveness protection performance of an internal blending organic corrosion inhibitor for carbon steel in chloride contaminated simulated concrete pore solution.” J. Adv. Concr. Technol. 18 (3): 116–128. https://doi.org/10.3151/jact.18.116.
Washburn, E. W. 1921. “The dynamics of capillary flow.” Phys. Rev. 17 (3): 273–283. https://doi.org/10.1103/PhysRev.17.273.
Yang, C. C., and C. T. Chiang. 2005. “On the relationship between pore structure and charge passed from RCPT in mineral-free cement-based materials.” Mater. Chem. Phys. 93 (1): 202–207. https://doi.org/10.1016/j.matchemphys.2005.03.044.
Zhang, M., G. Ye, and K. van Breugel. 2012. “Modeling of ionic diffusivity in non-saturated cement-based materials using lattice Boltzmann method.” Cem. Concr. Res. 42 (11): 1524–1533. https://doi.org/10.1016/j.cemconres.2012.08.005.
Zhang, Y., L. Guo, J. Shi, Q. Luo, J. Jiang, and D. S. Hou. 2022a. “Full process of calcium silicate hydrate decalcification: Molecular structure, dynamics, and mechanical properties.” Cem. Concr. Res. 161 (Nov): 106964. https://doi.org/10.1016/j.cemconres.2022.106964.
Zhang, Y., T. Li, D. S. Hou, J. R. Zhang, and J. Y. Jiang. 2018. “Insights on magnesium and sulfate ions’ adsorption on the surface of sodium alumino-silicate hydrate (NASH) gel: A molecular dynamics study.” Phys. Chem. Chem. Phys. 20 (27): 18297–18310. https://doi.org/10.1039/C8CP02469C.
Zhang, Y., H. Liu, C. Zhao, J. W. Ju, and M. Bauchy. 2021. “Deconstructing water sorption isotherms in cement pastes by lattice density functional theory simulations.” J. Am. Ceram. Soc. 104 (8): 4226–4238. https://doi.org/10.1111/jace.17829.
Zhang, Y., Z. Yang, and J. Jiang. 2022b. “Insight into ions adsorption at the CSH gel-aqueous electrolyte interface: From atomic-scale mechanism to macroscopic phenomena.” Constr. Build. Mater. 321 (Feb): 126179. https://doi.org/10.1016/j.conbuildmat.2021.126179.
Zhang, Y., and M. Zhang. 2014. “Transport properties in unsaturated cement-based materials—A review.” Constr. Build. Mater. 72 (Dec): 367–379. https://doi.org/10.1016/j.conbuildmat.2014.09.037.
Zhang, Y., S. Zhang, X. Jiang, Q. Chen, Z. W. Jiang, J. W. Ju, and M. Bauchy. 2022c. “Insights into the thermal effect on the fracture toughness of calcium silicate hydrate grains: A reactive molecular dynamics study.” Cem. Concr. Compos. 134 (Nov): 104824. https://doi.org/10.1016/j.cemconcomp.2022.104824.
Zibara, H., R. D. Hooton, M. D. A. Thomas, and K. Stanish. 2008. “Influence of the C/S and C/A ratios of hydration products on the chloride ion binding capacity of lime-SF and lime-MK mixtures.” Cem. Concr. Res. 38 (3): 422–426. https://doi.org/10.1016/j.cemconres.2007.08.024.
Information & Authors
Information
Published In
Journal of Materials in Civil Engineering
Volume 36 • Issue 12 • December 2024
Copyright
© 2024 American Society of Civil Engineers.
History
Received: Feb 23, 2023
Accepted: May 2, 2024
Published online: Sep 25, 2024
Published in print: Dec 1, 2024
Discussion open until: Feb 25, 2025
ASCE Technical Topics:
- Absorption
- Cement
- Chemical compounds
- Chemical processes
- Chemicals
- Chemistry
- Chloride
- Concrete
- Dynamic tests
- Engineering fundamentals
- Engineering materials (by type)
- Environmental engineering
- Hydration
- Laboratory tests
- Laminating
- Materials engineering
- Materials processing
- Pollutants
- Salts
- Sorption
- Tests (by type)
- Water and water resources
- Water management
- Water supply
- Water supply systems
Authors
Metrics & Citations
Metrics
Citations
Download citation
If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download.