Fig. 3: Sketch-map representation of the C4S4H8 and C4H4S2 clusters.
From: Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations
Each point represents a different primary particle (PP), and the distances between points represent the structural similarity between the PPs. The closer the points are, the more similar their structures are and vice versa. The colormap in (a–f) represents the energy difference ΔE with respect to the lowest energy PP for each stoichiometry. The atomic structure of the best PPs are also shown, with Ca atoms represented in green, Si atoms in orange, O atoms in red and H atoms in white. The regions I and II each represent a group of low energy PPs with similar structural properties. b–d Collection of structural properties of the clusters color mapped into the same Sketch-map for C4S4H8 PPs. e The different silicate arrangements found in the PPs. g–i Collection of structural properties of the clusters color mapped into the same Sketch-map for C4S4H2 PPs. nchain shows the silicate arrangement as shown in (e). n\({}_{{{{{{{{{\rm{H}}}}}}}}}_{2}{{{{{{{\rm{O}}}}}}}}}\) and nOH represent the number of water molecules and hydroxil groups in the PP. Source data are provided as a Source Data file.
