Modeling cement hydrates

Concrete is the most prevalent synthetic material on Earth, yet the detailed nature of its primary binding constituent, hydrated cement, is only poorly understood. When cement, a dry powder that consists mostly of calcium oxide and silicate, is mixed with water, the material hardens through the formation of a complex hydrated oxide called calcium-silicate-hydrate. But the microscopic structure of C-S-H is largely unknown—even its stoichiometry, as suggested by convention with hyphens. C-S-H’s structure had been thought to be related to that of two naturally occurring calcium silicate minerals, but those minerals can’t explain C-S-H’s observed properties. Armed with recent measurements of C-S-H’s density and its ratio of calcium to silicon atoms, a team of researchers at MIT has proposed a new molecular model for C-S-H based on atom-scale simulations: Layers of calcium ions (gray in the figure) are surrounded by silicon (yellow) and oxygen (red) arranged as short silica chains one, two, and five units long; between those layers are water (oxygen in purple, hydrogen in white) and interlayer calcium ions (green) that ensure overall neutrality. The model’s chemical composition, (CaO)_1.65(SiO₂)(H₂O)_1.75, agrees well with results from neutron scattering experiments. In addition to reproducing the known structural properties of the material, the model also suggests that at short length scales C-S-H should be viewed as a glassy phase. With an atom-level model of the C-S-H structure now in hand, the researchers hope to be able to manipulate the macroscopic properties of concrete, such as its strength and temperature resistance. (R. J.-M. Pellenq et al., Proc. Natl. Acad. Sci. USA 106 , 16102, 2009. http://dx.doi.org/10.1073/pnas.0902180106 )