Role of porosity on the stiffness and stability of (001) surface of the nanogranular C–S–H gel

We present here a nanoscale modeling of the bulk and surface states of the nanogranular Calcium Silicate Hydrate (C–S–H) gel. Regarding the mechanical properties as well as porosity, we identify two main phases: a ductile one, for a porosity from 12.4% to 27% and a brittle phase for a porosity lower than 12.4% or higher than 27%. Particularly, our calculations show that 20% of gel porosity gives a better structural stability to C–S–H and a higher stiffness. Besides, we have explored the (001) surface of C–S–H gel at the nanoscale level and have proved that more water on the surface will stabilize thermodynamically the nanostructure. This means that adsorbed H2O molecules lead to the coexistence of Si–OH and Ca–OH groups on the surface. The calcium-terminated plane is a polar and unstable surface, and will either reconstruct to neutralize the dipole moment or adsorb ions to remove it. Our results also show that the (001) surface of low density C–S–H tends to be more stable than the surface of high density phase since the obtained surface energy decreases with increasing gel porosity.

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