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Ab initio mechanism revealing for tricalcium silicate dissolution

Author

Listed:
  • Yunjian Li

    (University of Macau)

  • Hui Pan

    (University of Macau
    University of Macau)

  • Qing Liu

    (University of Macau)

  • Xing Ming

    (University of Macau)

  • Zongjin Li

    (University of Macau)

Abstract

Dissolution of minerals in water is ubiquitous in nature and industry, especially for the calcium silicate species. However, the behavior of such a complex chemical reaction is still unclear at atomic level. Here, we show that the ab initio molecular dynamics and metadynamics simulations enable quantitative analyses of reaction pathways, thermodynamics and kinetics of the calcium ion dissolution from the tricalcium silicate (Ca3SiO5) surface. The calcium sites with different coordination environments lead to different reaction pathways and free energy barriers. The low free energy barriers result in that the detachment of the calcium ion is a ligand exchange and auto-catalytic process. Moreover, the water adsorption, proton exchange and diffusion of water into the surface layer accelerate the leaching of the calcium ion from the surface step by step. The discovery in this work thus would be a landmark for revealing the mechanism of tricalcium silicate hydration.

Suggested Citation

  • Yunjian Li & Hui Pan & Qing Liu & Xing Ming & Zongjin Li, 2022. "Ab initio mechanism revealing for tricalcium silicate dissolution," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28932-2
    DOI: 10.1038/s41467-022-28932-2
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    Cited by:

    1. Xing Ming & Wen Si & Qinglu Yu & Zhaoyang Sun & Guotao Qiu & Mingli Cao & Yunjian Li & Zongjin Li, 2024. "Molecular insight into the initial hydration of tricalcium aluminate," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
    2. Xinhang Xu & Chongchong Qi & Xabier M. Aretxabaleta & Chundi Ma & Dino Spagnoli & Hegoi Manzano, 2024. "The initial stages of cement hydration at the molecular level," Nature Communications, Nature, vol. 15(1), pages 1-10, December.

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