Fig. 4: Aggregation of the C-S-H complexes and primary particles.
From: Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations
a Free energies of the primary particles (PP) aggregation for several formation paths. The values are given in kJ mol−1. b Representation of the Plombierite (tobermorite 14 Å) atomic structure. The two highlighted features are comparable to the atomic arrangement of the C2S2Hx -I and the C4S4H2 prymary particles (PP). c Example of an aggregate formed from C2S2H20 clusters in solution after 10ns of MD simulation. d Computed pair distribution functions G(r) for the largest aggregate over the last 5ns of simulation, and its comparison with the computed G(r) of a bulk C-S-H model with Ca/Si = 1.566 and tobermorite 14 Å. e Evolution of the averaged aggregate size < S > over time. The size is defined in terms of number of atoms that for the aggregate normalized by the number of atoms in a primary particle (PP) S0. f Average water loss < H2O > from the aggregates over time. g Asphericity of the aggregates as a function of the gyration radius Rg. Source data are provided as a Source Data file.
