Molecular simulation of calcium-silicate-hydrate and its applications: A comprehensive review

Calcium silicate hydrate (C-S-H) is a crucial component in cementitious materials which greatly contributes to the strength and properties of cement-based concrete. However, understanding the origin of C-S-H strength and durability at the nanoscale level remains largely unclear. Molecular dynamics (MD) simulation is an effective bottom-up approach to address this issue. This paper provides a comprehensive review of the current state-ofthe-art in MD simulation of C-S-H and its applications. The mechanical properties of C-S-H are first discussed, followed by water and ionic transport in C-S-H nanopores, the investigation of C-S-H composites with other molecular structures, and low-carbon binders. Furthermore, recent progress in coarse-grain molecular dynamics is presented. This study provides insights into advanced simulation methods for C-S-H and highlights promising avenues for future research in this field.