Effects of Aluminum Incorporation in Tobermorite Structure on Chloride Diffusion: A Molecular Dynamics Simulation Study

In this paper, the effects of different aluminum to silicon ratios in silicate chains of calcium silicate hydrates (C-S-H) are evaluated on the diffusion coefficient of chloride ions by molecular dynamics method. Tobermorite is a crystalline phase that is used for studying C-S-H properties in nano scale, because of its analogous chemical composition to C-S-H. Aluminum incorporation in C-S-H and the formation of calcium aluminosilicate hydrates (C-A-S-H) is due to both of hydration of tricalcium aluminate (C3A) in portland cement and aluminum oxides in pozzolans. There exist different Al/Si ratios in the tetrahedral chains of C-A-S-H depending on available aluminum oxides in cementitious raw materials. In order to compare the simulation results with previously-published experimental researches on cement pastes, a novel method is introduced here to calculate Al/Si ratio in tetrahedral chains of C-A-S-H using pozzolan replacement ratio in cementitious paste. MK (metakaolin) and FC3R (Fluid Catalytic Cracking Catalyst Residue) are the pozzolans that are used to validate the obtained results in this paper. Results showed that diffusion coefficients of chloride ions in C-A-S-H decrease by Al/Si ratio increasing in the tetrahedral chains as it was observed experimentally in previous researches.