A molecular dynamics study of the aluminosilicate chains structure in Al‐rich calcium silicate hydrated (C–S–H) gels

Calcium silicate hydrated (C–S–H) gel is the principal binding phase of the cement paste and responsible for its strength. It is basically composed of silicate chains held together with CaO layers, where different guest ions can enter its structure. In particular, the substitution of Al in the silicate chains is expected to play a decisive role for the resulting properties of the cementitious materials. This work explores by means of molecular dynamics simulation the incorporation of aluminium into C–S–H gel. For that purpose we simulate the polymerisation of C–S–H gel in presence of Al atoms and analyse both the connectivity of the (alumino)silicate chains and the position of the aluminium atoms within the structure of C–S–H gel.This work has been supported by the Basque Government (NANOMATERIALES and MATCONFOR projects), the Spanish Government (MONACEM project), and, in parts, by the Schwerpunktprogramm 1165 and the Sonderforschungsbereich 611 of the Deutsche Forschungsgemeinschaft.Peer reviewe