JA Qomi, M Bauchy, RJM Pellenq, FJ Ulm
Proceedings of the Ninth International Conference on Creep, Shrinkage, and ...
Publication year: 2013

To explain the similarities between a glass and amorphous C-S-H, a C-S-H molecular structure with stoichiometry of (CaO)1.7(SiO2)1(H2O)1.9 is produced using a mixed reactive-nonreactive force field modeling. As the consequence of reactive modeling using REAXFF potential, part of water molecules in the interlayer spacing dissociate in to hydroxyl groups and proton, which produces Ca-OH bonds. In addition, it is shown that monomers condensate to produce dimmers. This reduces the monomer content and increases the mean silicate chain length. Comprehensive topological analysis is performed to identify the local environment of each atom, which is indicative of short range order in C-S-H. Specially, the topological analysis is shown to be essential to distinguish between oxygen atoms in water, hydroxyl groups, silica chain and calcium oxide sheets. The medium range order in C-S-H is shown to exist using first sharp diffraction pattern derived from structure factor calculations.