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Article Dans Une Revue Cement and Concrete Research Année : 2022

A review of coarse grained and mesoscale simulations of C–S–H

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The nano-to-micro mesoscale is crucial for cementitious materials; here reactions and interactions between molecules produce complex mechanisms that determine the behavior of cement minerals, especially C-S-H. This manuscript reviews the current state of the art in coarse-grained and mesoscale simulations of C-S-H. These simulations leverage a rigorous statistical mechanical framework, linking atomistic description with coarsegrained modelling through several pivotal concepts: potential of mean force, ion-ion correlations between charged surfaces, and grand canonical reactive ensemble. The second part of the manuscript discusses the effective interaction potentials between C-S-H particles that are currently used, followed by methods to simulate C-S-H formation. Structural, physical and mechanical properties predicted by the existing simulations are then presented. Finally the manuscript highlights opportunities for future research, which are driving the multi-scale modelling of C-S-H but also of other mesostructured materials.
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hal-03698585 , version 1 (18-06-2022)

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Katerina Ioannidou, Christophe Labbez, Enrico Masoero. A review of coarse grained and mesoscale simulations of C–S–H. Cement and Concrete Research, 2022, 159, ⟨10.1016/j.cemconres.2022.106857⟩. ⟨hal-03698585⟩
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