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Molecular Dynamics Simulation on Structure and Characteristics of Cement Hydration Products

Structure and characteristics of cement hydration products were studied by means of molecular dynamics simulation. Stable structure of cement hydration products was obtained by using energy minimization theory, and layered structure which water filling in was in good agreement with the literature. Through simulation and calculation of the stability system, X-ray Diffraction (XRD) diagram, radial distribution function (RDF), the interatomic distances and coordination number were obtained. The results show that, the majority of cement hydration products are amorphous CSH gel. Molecular dynamics simulation provides new means for further study on the structure and characteristics of cement hydration products.