Ioannidou, Katerina, Labbez, Christophe and Masoero, Enrico 2022. A review of coarse grained and mesoscale simulations of C–S–H. Cement and Concrete Research 159 , 106857. 10.1016/j.cemconres.2022.106857 |
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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.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Engineering |
Additional Information: | This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
Publisher: | Elsevier |
ISSN: | 0008-8846 |
Date of First Compliant Deposit: | 21 June 2022 |
Date of Acceptance: | 25 May 2022 |
Last Modified: | 06 Jan 2024 02:11 |
URI: | https://orca.cardiff.ac.uk/id/eprint/150557 |
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