RT journal article
T1 A patchy particle model for C-S-H formation
A1 Prabhu, Achutha
A1 Dolado, Jorge S.
A1 Koenders, Eddie A.B.
A1 Zarzuela Sánchez, Rafael
A1 Mosquera Díaz, María Jesús
A1 Garcia-Lodeiro, Inés
A1 Blanco-Varela, María Teresa
A2 Química Física
K1 Calcium-silicate-hydrate (C-S-H)
K1 Cement Simulations
K1 Silicate polymerization
AB The composition and structure of Calcium-Silicate-Hydrate (C-S-H) phases depends on various reaction parameters leading to its formation. Molecular Dynamic simulation studies probing the formation and structure of C-S H are generally computationally expensive and can reach only very short time scales. Herein, we propose a coarse graining approach to model the formation of C-S-H, using patchy particles and a modified Patchy Brownian Cluster Dynamics algorithm. The simulations show that patchy particle systems can recover the qualitative kinetic evolution of C-S-H formation, and the obtained final structures were comparable to previously reported molecular dynamics studies and experiments. The model was extended to study the effect of water in the polymerization of tetraethoxysilane oligomers, the principal component of an impregnation treatment for deteriorated concrete surfaces. The intermediate system properties predicted by the simulations, such as viscosity and gel time, and structure were found to be well in accordance with the tailored experiments.
PB ELSEVIER
SN 0008-8846
YR 2022
FD 2022-02
LK http://hdl.handle.net/10498/26270
UL http://hdl.handle.net/10498/26270
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 08-nov-2026