Thermodynamic Modelling of Cementitious Materials

Thermodynamic modelling of cementitious materials applies principles of chemical equilibrium and solid-solution theory to predict which mineral phases form, transform or dissolve during cement hydration and ageing. By combining comprehensive thermodynamic databases with computational algorithms, researchers can simulate the stability domains of key hydration products—such as calcium–silicate–hydrate, ettringite and hydrogarnet—across a range of temperatures, pressures and pore solution chemistries. This approach enables the prediction of phase assemblages, porosity evolution and ion transport, supporting assessments of durability, mechanical performance and chemical resistance. Thermodynamic models are essential for optimising cement formulations, evaluating the long-term behaviour of concrete in infrastructure applications and ensuring the safe encapsulation of hazardous wastes. In an era of climate challenge and infrastructure renewal, these predictive tools guide the design of low-carbon binders, the integration of supplementary cementitious materials and the management of deleterious processes such as sulphate attack or chloride ingress. By offering mechanistic insight and quantitative forecasts, thermodynamic modelling underpins both fundamental research and practical decision-making in the cement and concrete community.

Research from Nature Portfolio

No recent Nature Portfolio content available.

Thermodynamic Modelling of Cementitious Materials publication trend

The graph below shows the total number of articles in thermodynamic modelling of cementitious materials across all publications each year (not limited to Nature Index journals).

Technical terms

Thermodynamic modelling: Computational approach to predict equilibrium phase assemblages and solution chemistries from fundamental thermodynamic data.

Phase assemblage: The stable combination of mineral phases present in a hydrated cement system under specified conditions.

Calcium–silicate–hydrate (C–S–H): The principal binding phase in hydrated Portland cement, often represented by a solid-solution model to capture variable composition.

Pore solution: The aqueous phase contained within the capillary porosity of cement paste, whose composition governs phase stability and transport processes.

Solid-solution model: A thermodynamic representation that accounts for compositional variability within a mineral phase by describing sublattice occupancy.

Supplementary cementitious materials (SCMs): Industrial by-products or natural pozzolans added to cement to modify hydration kinetics, microstructure and overall sustainability.

References

1. Thermodynamic modelling of BFS-PC cements under temperature conditions relevant to the geological disposal of nuclear wastes. Cement and Concrete Research (2019).
2. Exploring machine learning to predict the pore solution composition of hardened cementitious systems. Cement and Concrete Research (2022).
3. Porewater compositions of Portland cement with and without silica fume calculated using the fine-tuned CASH+NK solid solution model. Materials and Structures (2022).