"Now that we have a validated molecular model, we can manipulate the chemical structure to design concrete for strength and environmental qualities, such as the ability to withstand higher pressure or temperature," said Ulm.
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.
|Contact: Denise Brehm|
Massachusetts Institute of Technology, Department of Civil and Environmental Engineering