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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 28(17), p. 18477-18494

DOI: 10.1039/c5cp02823j

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From lime to silica and alumina: systematic modeling of cement clinkers using a general force-field

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This paper is available in a repository.

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Abstract

Thirteen different cement-clinker crystalline phases present in the lime-silica-alumina system have been systematically modeled using a simple and general force field. The results were validated using experimental density and structural data. Six amorphous phases (corresponding to calcium/silicon ratios corresponding to belite, rankinite, wollastonite and alumina-doped wollastonite with 5, 10 and 15% alumina content) were also studied using Molecular Dynamics simulations. The obtained MD trajectories were used to characterize the different crystalline and amorphous phases in terms of the corresponding radial distribution functions, aggregate analyses and connectivity among silica groups.