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

https://doi.org/10.1016/j.cemconres.2022.106857Get rights and content
Under a Creative Commons license
open access

Highlights

  • A framework is presented to coarse-grain atomistic simulations at the nano-micro mesoscale.

  • Focus is on solid-solution interfaces in C–S–H, which determine interaction forces and cohesion.

  • Effective interactions currently used in particle-based simulations of C–S–H are reviewed.

  • Results on C–S–H formation end emergence of mesoscale properties are reviewed and discussed.

  • 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.

Keywords

Mesoscale
Simulations
Modelling
Cement

Cited by (0)

PACS: 0000, 1111

2000 MSC: 0000, 1111