Figure 2: Effect of C/S on the nano-texture of C-S-H.

(a) The state of water in C-S-H interlayers at 300 K. The total equivalent water contains both the hydroxyl groups and molecular water in the interlayer spacing. The water content is comparable with total equivalent water measured in SANS performed by Allen et al.⁵ and a set of controlled drying experiments done by Cong and Kirkpatrick²⁵. (b) Number of Ca-OH bonds measured via topological analysis at 300 K along with linear fit to the simulation data and their comparison with INS experiments measured by Thomas et al.²⁸ (c) The effect of C/S ratio on the mean silicate chain length in reacted and unreacted models at room temperature compared with NMR experiments of this work and those carried out by Chen et al.³¹ and hyperbolic fits to the experimental data. The inset presents the variation of MCL before and after reactive modelling. About 20% of molecular models exhibit extra silica condensation and 5% show silica chains dissociations. (d) The total pair correlation function calculated from molecular dynamics trajectory at 300 K and the comparison with X-ray diffraction experiments of Soyer-Uzun et al.³⁹ The inset provides the comparison between coordination number of calcium ion as calculated from atomistic simulation and measured from X-ray diffraction³⁹.