|Title||Combinatorial molecular optimization of cement hydrates|
|Publication Type||Journal Article|
|Year of Publication||2014|
|Authors||Qomi M.J.Abdolhosse, Krakowiak K.J., Bauchy M., Stewart K.L., Shahsavari R., Jagannathan D., Brommer D.B., Baronnet A., Buehler M.J., Yip S., Ulm F.-J, Van Vliet K.J., Pellenq R.J-.M.|
Despite its ubiquitous presence in the built environment, concreteâ€$(1s (Bmolecular-level properties are only recently being explored using experimental and simulation studies. Increasing societal concerns about concreteâ€$(1s (Benvironmental footprint have provided strong motivation to develop new concrete with greater specific stiffness or strength (for structures with less material). Herein, a combinatorial approach is described to optimize properties of cement hydrates. The method entails screening a computationally generated database of atomic structures of calcium-silicate-hydrate, the binding phase of concrete, against a set of three defect attributes: calcium-to-silicon ratio as compositional index and two correlation distances describing medium-range silicon-oxygen and calcium-oxygen environments. Although structural and mechanical properties correlate well with calcium-to-silicon ratio, the cross-correlation between all three defect attributes reveals an indentation modulus-to-hardness ratio extremum, analogous to identifying optimum network connectivity in glass rheology. We also comment on implications of the present findings for a novel route to optimize the nanoscale mechanical properties of cement hydrate.