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This paper presents a cement hydration model over time using the cemdata07 thermodynamic database and a series of derived discrete solid phases (DSPs) to represent calcium silicate hydrate (C-S-H) as a binary solid solution with two end-members. C-S-H in cement is amorphous and poorly crystalline with a range of molar Ca/Si ratios from 0.6 to 1.7. It displays strongly incongruent dissolution behaviour, where the release of calcium into solution is several orders of magnitude greater than silicon. It is, therefore, important that any cement hydration model provides a credible account of this behaviour. C-S-H has been described in the cemdata07 thermodynamic database as a number of solid solutions using different end-members with differing levels of complexity. While solid solutions can be included in most modern geochemical software programs, they often lead to a significant increase in computation time. This paper presents how an incongruent solid solution between two C-S-H end-members may be represented as a number of DSPs to model cement hydration over time using the PHREEQC geochemical software. By using DSPs rather than modelling C-S-H as a nonideal solid solution, this gives the user full control of the input for the model, reducing the computational demand and analysis time with no loss in accuracy in predicting stable-phase assemblages and their associated pore chemistry over time.
Holmes N, Tyrer M, Kelliher D. Employing Discrete Solid Phases to Represent C-S-H Solid Solutions in the Cemdata07 Thermodynamic Database to Model Cement Hydration Using the PHREEQC Geochemical Software. Applied Sciences. 2022; 12(19):10039. DOI: 10.3390/app121910039
This research is supported through a US-Ireland grant tri-funded by the National Science Foundation (NSF, 1805818), Science Foundation Ireland (SFI, 17/US/3424), and the Department for the Economy of Northern Ireland (DfE, USI 127).