At the atomic scale, tobermorite and other minerals resemble the regular, layered geometric patterns of kilim rugs, with horizontal layers of triangles interspersed with layers of colored stripes. But a two-dimensional look at a unit of cement hydrate would show layers of triangles (the silica tetrahedra) with every second, fifth or eighth triangle turned up or down along the horizontal axis, reaching into the layer of calcium oxide above or below..
And it is in these messy areas - where breaks in the silica tetrahedra create small voids in the corresponding layers of calcium oxide - that water molecules attach, giving cement its robust quality. Those erstwhile "flaws" in the otherwise regular geometric structure provide some give to the building material at the atomic scale that transfers up to the macro scale. When under stress, the cement hydrate has the flexibility to stretch or compress just a little, rather than snapping.
"We've known for several years that at the nano scale, cement hydrates pack together tightly like oranges in a grocer's pyramid. Now, we've finally been able to look inside the orange to find its fundamental signature. I call it the DNA of concrete," said Franz-Josef Ulm, the Macomber Professor in the Department of Civil and Environmental Engineering (CEE), a co-author of the paper. "Whereas water weakens a material like tobermorite or jennite, it strengthens the cement hydrate. The 'disorder' or complexity of its chemistry creates a heterogenic, robust structure
CEE Visiting Professor Roland Pellenq, director of research at the Interdisciplinary Center of Nanosciences at Marseille, which is part of the French National Center of Scientific Research and Marseille University, pinned down the exact chemical shape and structure of C-S-H using atomistic modeling on 260 co-processors and a statistical method called the grand canonical Monte Carlo simulation.
Like its name, the simulation requires a bit of gambling to find the answer. Pellenq first removed all water molecules from the basic unit of tobermorite, watched the geometry collapse, then returned the water molecules singly, then doubly and so on, removing them each time to allow the geometry to reshape as it would naturally. After he added the 104th water molecule, the correct atomic weight of C-S-H was reached, and Pellenq knew he had an accurate model for the geometric structure of the basic unit of cement hydrate.
The team then used that atomistic model to perform six tests that validated its accuracy.
"This gives us a starting point for experiments to improve the mechanical properties and durability of concrete. For instance, we can now start replacing silica in our model with other materials," said Pellenq.