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

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
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: 21 Jun 2022 09:15
URI: https://orca.cardiff.ac.uk/id/eprint/150557

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