Porewater compositions of Portland cement with and without silica fume calculated using the fine-tuned CASH+NK solid solution model

The CASH+ sublattice solid solution model of C–S–H aims to predict the composition of C–S–H and its ability to take up alkalis. It was originally developed for dilute systems with high water–solid ratios, and thus in this paper further optimized and benchmarked against measured pore solution compositions of hydrated Portland cement (PC) and PC blended with silica fume (SF) at realistic water-binder ratios. To get an improved agreement with the pore solution data, the stability of two CASH+ model endmembers, TCKh and TCNh, has been fine-tuned with standard Gibbs energy corrections of + 7.0 and + 5.0 kJ·mol(−1), respectively (at 1 bar, 25 °C). The agreement was maintained with the experiments used to originally parameterize the CASH+ model for the uptake of K and Na in dilute systems. The K and Na concentrations predicted using the fine-tuned CASH+NK model are in a good agreement with the measured values for PC and PC + SF system at different water to binder ratios, silica fume additions, and at temperatures up to 80 °C. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1617/s11527-022-02045-0.