氯离子与硫酸根离子在水化硅酸钙表面竞争吸附的分子动力学研究

doi:10.11896/cldb.20030217

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Abstract Hydrated calcium silicate (C-S-H) gel is the main bonding colloid in cement-based materials, and it is also the main source of physical adsorption of chloride and sulphate ions. Due to that the process of C-S-H physical adsorption and the change of the adsorption amount with time cannot be reflected directly by experimental methods. In this paper, a molecular dynamics model was used to simulate the process of C-S-H phy-sical adsorption of chloride and sulphate ions. The interaction between chloride and sulfate ions during the adsorption process was investigated. The coordination number and the isothermal adsorption method were used to calculate the adsorption amount of Cl^- and SO₄^2- in 3.5% NaCl and 3.5% NaCl + 3.5% Na₂SO₄ solution. The research results show that the adsorption capacity of C-S-H gel for Cl^- in the two solutions is almost the same, about 0.1 mmol/g, and the adsorption capacity for SO₄^2- is about 0.04 mmol/g in compound salts solution .The physical adsorption includes short-range Coulomb interaction between ions and long-range van der Waals (VDW) interaction. The adsorption of C-S-H to Cl^- is delayed and the long-range VDW effect of C-S-H on Cl^- is weakened by SO₄^2-. However, the presence of SO₄^2- doesn't reduce the amount of Cl^- adsorption at the site, it only delays the time of adsorption. SiOCa⁺ is the main adsorption site for Cl^- and SO₄^2-. The SiOH sites which have no obvious adsorption effect on SO₄^2- have ability to adsorb Cl^-, but the amount is negligible. Moreover, there is also a competitive relationship between SiOCa⁺ and SiOH sites. The ions adsorption of C-S-H calculated by molecular dynamic is consistent with the ion adsorption of the C-S-H synthesized by experimental methods or the C-S-H in cement slurry. It can be proved that molecular dynamics simulations can be used to accurately and reliably characterize the complex interactions of aggressive ions in cement-based materials.

Key words： C-S-H adsorption kinetics model chloride ions sulphate ions physical adsorption

Published: 10 May 2021

CLC number:

TU528

Fund:National Natural Science Foundation of China (51778133) and National Key Research and Development Program Funded Projects(973 Program,2015CB655102).

About author:: Liping Guo, Ph. D., professor, Ph.D. supervisor. Research interests: ultra-high ductility cementitious composites, durability of concrete, self-cleaning inorganic coating made by recycled waste solids. She is presiding over a NSFC project research (Grant No. 51778133) and the National 973 Project “Basic Research on Long Life of Concrete Materials and Structures in Harsh Environments” (Project Number: 2015CB655102).
Xiangpeng Fei, a graduate student of Southeast University, is mainly engaged in the research of concrete durability and participated in the research of the Natio-nal 973 Project “Basic Research on Long Life of Concrete Materials and Structures in Harsh Environments” (Project Number: 2015CB655102).
†These authors contributed equally to this work.

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Cite this article:

GUO Liping,FEI Xiangpeng,CAO Yuanzhang, et al. Molecular Kinetics of Competitive Adsorption of Chloride and Sulphate Ions on C-S-H Surface[J]. Materials Reports, 2021, 35(8): 8034-8041.

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http://www.mater-rep.com/EN/10.11896/cldb.20030217 OR http://www.mater-rep.com/EN/Y2021/V35/I8/8034

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