Modelling Hydration Process of Cement Nanoparticles by using an Agent-based Molecular Formation Algorithm

E. Cerro-Prada, M.J. Vzquez-Gallo, J. Alonso-Trigueros, and A.L. Romera-Zarza (Spain)


Nanoscale modelling, molecular formation, hydrated Portland cement, nanostructure prediction


This paper presents an agent-based modelling approach for hydration process of Portland cement taking place at the nanoscale. By following a combination of stochastic, deterministic and adaptive rules, cement system is allowed to evolve from an anhydrous separated state to a bond state with enhanced mechanical properties. We consider the two main chemical reactions producing C-H S gel and portlandite, and identify the related anhydrous cement components as two autonomous agents, while water and hydration time are viewed as activator agents. The material representation consists of a geometrical configuration based on a two-dimensional granular fluid, which shows to be suitable when studying nanostructure formation. The resulting agent-based model is tested on a 103 μm x 103 μm thin film with 20μm thickness containing anhydrous cement. We evaluate the modelling approach after 7 days of hydration from comparison with experimental results, and agreement is good.

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