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C-S-H model evolution and its interface behaviour based on molecular dynamics method
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DOI：10.1080/08927022.2026.2629970.png)
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Abstract
En 中文
As the primary binding phase in cement-based materials, the nanoscale structure and interfacial behaviour of calcium silicate hydrate (C-S-H) gel directly influence its mechanical properties and durability. Traditional experimental techniques are limited by their inability to resolve temporal and spatial scales, thereby hindering the comprehensive observation of transient phenomena such as ion migration, chemical bond reconstruction, and interfacial reactions. Molecular dynamics (MD) simulations offer atomic-scale spatiotemporal resolution, enabling the reproduction of dynamic processes in cement hydration, including water molecule diffusion in gel pores, ion distribution in the electrical double layer, and interfacial atomic bonding. These capabilities provide an intuitive understanding of C-S-H gel's intrinsic properties. This review traces the representative evolution of C-S-H structural models and outlines the key structural features identified. Based on above structure models, the mechanical behaviour of C-S-H and the ion adsorption & chemical bonding mechanisms at the interface with electrolyte and solid phase were explored.
Keywords:
Calcium silicate hydrate (C-S-H)
molecular dynamics
structural models
mechanical properties
interfacial behaviour