水合硅酸钙
材料科学
分子动力学
雪硅钙石
水合物
硅酸钙
硅酸盐
化学工程
化学物理
离子
水溶液
作者
Dongshuai Hou,Wei Zhang,Jia Sun,Jigang Zhang
标识
DOI:10.1016/j.conbuildmat.2021.122875
摘要
Abstract The adsorption of Fe ions in the calcium-silicate-hydrate (C-S-H) is of great importance as it involves the corrosion process of reinforced concrete structures. In this paper, molecular dynamics simulation was carried out to study the structure, dynamics and mechanical properties evolution of C-S-H induced by Fe ions. Through the analyses of local structure, atomic dynamics and bond stability, the results show that Fe ions are in tetrahedral coordination in the C-S-H and form 3 shells with neighbor atoms which are consistent with the extended X-ray absorption fine structure (EXAFS) results. In addition, the incorporation of Fe ions could reduce the polymerization of silicate chains by disordering the distribution of Os and Si atoms and weakening the strength of Si-O bonds. On the contrary, the connection between Caw (interlayer Ca atoms) and O atoms was slightly enhanced by Fe ions. The mechanical properties of C-S-H in three directions all decrease with the increasing Fe/Ca ratios (i.e., corrosion degree) as the silicate chains and interlayer connection were weakened by Fe ions. Hopefully, the properties of Fe ions adsorbed in the C-S-H could provide new insights on understanding and predicting performance of concrete structure under corrosion environment.
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