A structurally-consistent CASH+ sublattice solid solution model for fully hydrated C-S-H phases: Thermodynamic basis, methods, and Ca-Si-H2O core sub-model

Kulik, Dmitrii A.; Miron, George Dan; Lothenbach, Barbara

doi:10.1016/j.cemconres.2021.106585

Cited by 42 publications

(20 citation statements)

References 62 publications

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“…The present approach opens up the door to study more complex cementitious systems such as the reaction between admixtures and cements using simplified representations. Further, patchy particle models seems to have a potential application to study the mesoscale structure of C-S-H, where the nucleation and growth leads to the observed foil like structures [19] and directional growths give rise to various growth patterns and morphology.…”

Section: Discussionmentioning

confidence: 99%

“…Studies following microscopy techniques describe C-S-H to have a foil like and fiber like morphology [18], the formation of which was explored recently using computational simulations [19]. At nano scale, simulations have also showed the nano-branched [3] structure.…”

Section: Introductionmentioning

confidence: 99%

“…Whether these structures evolve from a common starting point akin to the "bricks" in ref. [19] via difference in aggregation/organization is something that still needs further exploration.…”

Section: Introductionmentioning

confidence: 99%

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A patchy particle model for C-S-H formation

Prabhu

Dolado

Koenders

et al. 2022

Cement and Concrete Research

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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.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A patchy particle model for C-S-H formation

Prabhu

Dolado

Koenders

et al. 2022

Cement and Concrete Research

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“…The calculations were performed using the GEM-Selektor [ 18 ] v.3.9.3 geochemical modeling package and the thermodynamic data for cement phases from the Cemdata18 thermodynamic database [ 19 ], except for the model for C–S–H, where the CASH+ [ 16 , 17 ] was used. The relevant stable phases and solid solutions considered in the calculations are given in Table 2 .…”

Section: Calculation Setupmentioning

confidence: 99%

“…Recently, a new C–S–H solid solution model, CASH+ , has been suggested by Kulik et al [ 16 ]. The CASH+ model is a sublattice non ideal solid-solution model based on the defect tobermorite structure.…”

Section: Introductionmentioning

confidence: 99%

Porewater compositions of Portland cement with and without silica fume calculated using the fine-tuned CASH+NK solid solution model

2022

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The CASH+ sublattice solid solution model of C–S–H aims to predict the composition of C–S–H and its ability to take up alkalis. It was originally developed for dilute systems with high water–solid ratios, and thus in this paper further optimized and benchmarked against measured pore solution compositions of hydrated Portland cement (PC) and PC blended with silica fume (SF) at realistic water-binder ratios. To get an improved agreement with the pore solution data, the stability of two CASH+ model endmembers, TCKh and TCNh, has been fine-tuned with standard Gibbs energy corrections of + 7.0 and + 5.0 kJ·mol−1, respectively (at 1 bar, 25 °C). The agreement was maintained with the experiments used to originally parameterize the CASH+ model for the uptake of K and Na in dilute systems. The K and Na concentrations predicted using the fine-tuned CASH+NK model are in a good agreement with the measured values for PC and PC + SF system at different water to binder ratios, silica fume additions, and at temperatures up to 80 °C.

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