Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review

Claverie, Jérôme; Wang, Qianqian; Kamali-Bernard, Siham; Bernard, Fabrice

doi:10.1016/j.cemconres.2022.106711

Cited by 22 publications

(5 citation statements)

References 137 publications

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“…On other M3-C 3 S surfaces, the hydration mechanism was described as "reaction and hopping" process [95]. Such process induced a diffusion of protons inside the bulk, then a desorption of calcium atoms and a rearrangement of silicate tetrahedrons, which may lead to their oligomerization [96]. Similar process was found for hydration of γ-C 2 S and β-C 2 S [36].…”

Section: Early-age Hydration Reactionmentioning

confidence: 70%

“…In this review, the recent advances in the molecular modeling of cementitious materials are presented and discussed. For more in-depth discussion, there are several review papers recently published on some of the topics discussed here [66,96,[119][120][121]. Many of the simulations that have been done so far are primarily, in our view, more of validation or comparison of structural and mechanical properties.…”

Section: Discussionmentioning

confidence: 99%

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Molecular modelling of cementitious materials: current progress and benefits

et al. 2023

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Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding since the hydration reaction and the cement chemistry are particularly dominated by mechanisms at the atomic scale. In this letter, we review the application of two major approaches namely classical (including reactive) molecular dynamics simulations and density function theory calculations of cementitious materials. We give an overview of molecular simulations involving the major mineral and hydrate phases.

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Section: Early-age Hydration Reactionmentioning

confidence: 70%

Section: Discussionmentioning

confidence: 99%

Molecular modelling of cementitious materials: current progress and benefits

et al. 2023

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“…These simulations have significantly contributed to enhancing our understanding of the complex chemistry of cementitious materials, complementing and, at the same time, making use of experimental results. 71 For instance, the knowledge concerning the atomic structure of the C–S–H building blocks, 50 , 72 , 69 and its surface characteristics, 73 the dissolution of clinker phases, 74 the physicochemical properties of admixtures, 75 the drying shrinkage in cementitious materials 76 and the mesoscale structure and properties, 69 have all greatly benefited from the application of computational models.…”

Section: Cement Hydrationmentioning

confidence: 99%

Exploring the Potential of Nonclassical Crystallization Pathways to Advance Cementitious Materials

Ruiz-Agudo,

Cölfen

2024

Chem. Rev.

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“…Irradiated semiconductor materials are considered promising photocatalysts due to their engineering. These Portland cement composites are widely used because they have a low cost and are adaptable to different use situations [52][53][54][55][56][57]. The research involving cementitious materials is advancing toward the production of lighter, stronger, and more durable structures [58,59].…”

Section: Introductionmentioning

confidence: 99%

Photocatalytic Applications of SnO2 and Ag2O-Decorated SnO2 Coatings on Cement Paste

Vendramini,

Benatto,

Ashtiani

et al. 2023

Catalysts

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Recently, the production of new photocatalytic materials has attracted considerable attention as a promising strategy to mitigate anthropogenic environmental degradation. In this study, cement paste composites (water/cement ratio = 0.5) were prepared using a coating based on nanoparticles of SnO2 (SnO2/cement paste) and SnO2 decorated with Ag2O (Ag2O-decorated SnO2/cement paste) for photocatalytic applications. These coatings were prepared in this study by using the hydrothermal method as the strategy. Thus, photocatalyst efficiency was evaluated through the degradation of methylene blue (MB) and methyl red (MR) as cationic and anionic dyes, respectively, and the simultaneous degradation of MB/MR (1:1 v/v) dyes. Moreover, the photocatalytic mechanism was investigated in the presence of scavengers. Notably, an increase in pH in the range of 2–6 resulted in selective degradation of the MB/MR dye mixtures. Overall, the photocatalytic performance of these materials provides a novel platform technology focused on advanced civil engineering applications, which consequently facilitates the mitigation of various environmental problems.

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Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review

Cited by 22 publications

References 137 publications

Molecular modelling of cementitious materials: current progress and benefits

Molecular modelling of cementitious materials: current progress and benefits

Exploring the Potential of Nonclassical Crystallization Pathways to Advance Cementitious Materials

Photocatalytic Applications of SnO2 and Ag2O-Decorated SnO2 Coatings on Cement Paste

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