A framework is presented to coarse-grain atomistic simulations at the nano-micro mesoscale.
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Focus is on solid-solution interfaces in C–S–H, which determine interaction forces and cohesion.
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Effective interactions currently used in particle-based simulations of C–S–H are reviewed.
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Results on C–S–H formation end emergence of mesoscale properties are reviewed and discussed.
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An outlook on open questions and promising developments is provided.
Abstract
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 coarse-grained 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.