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With the continuous research efforts, sophisticated predictive molecular dynamics (MD) models for C-S-H have been developed, and the application of MD simulation has been expanded from fundamental understanding of C-S-H to nano-engineered cement composites. This paper comprehensively reviewed the current state of MD simulation on calcium-silicate-hydrate (C-S-H) and its diverse applications to nano-engineered cement composites, including carbon-based nanomaterials (i.e., carbon nanotube, graphene, graphene oxide), reinforced cement, cement–polymer nanocomposites (with an application on 3D printing concrete), and chemical additives for improving environmental resistance. In conclusion, the MD method could not only compute but also visualize the nanoscale behaviors of cement hydrates and other ingredients in the cement matrix; thus, fundamental properties of C-S-H structure and its interaction with nanoparticles can be well understood. As a result, the MD enabled us to identify and evaluate the performance of new advanced nano-engineered cement composites.

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