Portland cement concrete is the most widely used building material in the world. It plays an important role in infrastructure as well as private building construction. The hydration products within Portland cement are what glue the individual particles of the filler together to form a solid material. A quantitative understanding of cement hydrate at the atomic to 100-nm scale is one of the most important and long-standing necessities in cement science, as it can be used to explain how to control the mechanical, transport, and chemical properties of hydrated cement paste. Fortunately, with recent technological advances, a wide range of molecular simulation tools, ranging from highly accurate quantum mechanics to coarse-grained molecular dynamics at the mesoscale level, are now available for the elucidation of the nanoscience of cementitious materials.

The aim of this Research Topic is to publish papers that advance molecular simulation in the field of cement chemistry through the application of modern computational chemistry methods alone, or in conjunction with experimental techniques to discover the nanoscale nature of cementitious material and to guide nanotechnological applications in cement-based materials. The scope of this Research Topic includes (but is not limited to):

• Hydration reaction mechanisms at the molecular level: Dissolution of anhydrous clinker and growth of solid hydrous cement phases.
• Understanding the mechanical and fracture nature of cement-based materials at the nanoscale level.
• Migration process of water and ions in the nanometer channel of cement-based materials, and interactions between solution species and solid substrate.
• New computational chemistry methodologies and Force Field database development for cement-based materials (empirical force field, reactive force field, and coarse-grained force field).
• Molecular simulations of novel cementitious material to advance sustainability such as geopolymers, magnesium phosphate cement materials, etc.
• Mechanisms of waste/cement interactions (storage of radioactive and non-radioactive waste)
• Nanotechnology applications in modifying cement-hydrate properties (incorporation of polymers, carbon nanotubes, graphene oxides, etc. in the cement matrix).

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Frontiers in Materials

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