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The initial stages of cement hydration at the molecular level

Xinhang Xu1*, Chongchong Qi1,2,3*, Xabier M. Aretxabaleta4*, Chundi Ma1*, Dino Spagnoli2*, Hegoi Manzano4*

1 School of Resources and Safety Engineering, Central South University, Changsha 410083, China

2 School of Molecular Sciences, University of Western Australia, Perth, 6009, Australia

3 School of Metallurgy and Environment, Central South University, Changsha 410083, China

4 Department of Physics, Faculty of Science and Technology, University of the Basque Country UPV/EHU, Barrio Sarriena s/n, 48940 Leioa, Bizkaia, Spain

* Corresponding authors emails: x578817460@163.com, chongchong.qi@csu.edu.cn, xabier.mendez@ehu.eus, machundi456@csu.edu.com, dino.spagnoli@uwa.edu.au, hegoi.manzano@ehu.eus
DOI10.24435/materialscloud:sj-db [version v1]

Publication date: Mar 11, 2024

How to cite this record

Xinhang Xu, Chongchong Qi, Xabier M. Aretxabaleta, Chundi Ma, Dino Spagnoli, Hegoi Manzano, The initial stages of cement hydration at the molecular level, Materials Cloud Archive 2024.45 (2024), https://doi.org/10.24435/materialscloud:sj-db


Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the molecular level. An in-depth understanding of cement hydration is required for the development of environmentally friendly cement and consequently the reduction of carbon emissions in the cement industry. Here, we use molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C₃S) and dicalcium silicate (C₂S) up to 40 ns. Our simulations provide theoretical support for the rapid initial hydration of C₃S compared to C₂S at the molecular level. The dissolution pathways of calcium ions in C₃S and C₂S are revealed, showing that, two dissolution processes are required for the complete dissolution of calcium ions in C₃S. Our findings promote the understanding of the calcium dissolution stage and serve as a valuable reference for the investigation of the initial cement hydration.

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File name Size Description
Molecular dynamics trajectories.rar
512.7 KiB Initial structure: Atomic coordinates of the initial models of C2S and C3S at 0ns. Structures at 40ns: Atomic coordinates of the near-surface region for C2S and C3S at 40ns.
348 Bytes A description of the Molecular dynamics trajectories.rar.


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External references

Journal reference
Xinhang Xu, Chongchong Qi, Xabier M. Aretxabaleta, Chundi Ma, Dino Spagnoli, Hegoi Manzano. Nature Communications. (Accepted) doi:https://doi.org/10.1038/s41467-024-46962-w


Cement hydration molecular dynamics simulation ReaxFF reactive force field

Version history:

2024.45 (version v1) [This version] Mar 11, 2024 DOI10.24435/materialscloud:sj-db