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Nano-scale study on molecular structure, thermal stability, and mechanical properties of geopolymer

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Abstract

The well thermal stability and mechanical properties of geopolymer can be attributed to its predominant adhesive constituent, sodium alumino-silicate hydrate (N-A-S-H). However, the intrinsic relation between molecular structure, stoichiometry, and performance of N-A-S-H is far from being understood. Herein, the structure, thermal stability, and tensile behavior of N-A-S-H at different Si/Al ratio are investigated by means of ReaxFF molecular dynamics. The results show that, after extreme low/high temperature treatment, the atomic configuration can also recover to a large extent. The hydrolysis during high temperature treatment slightly inhibits the structure recovery. Its expansion strain at elevated temperature is much smaller than that of calcium silicate hydrate, the primary component of Portland cement. Aluminum addition diminishes alumino-silicate skeleton’s connectivity and promotes the formation of energetically unstable Al–O–Al bonds, resulting in the drop of thermal stability and mechanical properties. The consistence between simulations and experiments demonstrates the considerable function of molecular structure of N-A-S-H for the macro-performance of geopolymer.

Graphical abstract

Sodium alumino-silicate hydrate (N-A-S-H), featuring cross-linked glassy structure, exhibits excellent thermal stability. Mechanical properties increase with Si/Al ratio

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Acknowledgements

We gratefully acknowledge the financial support from the Australian Research Council (Grant No. IH150100006).

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Authors and Affiliations

  1. Sino-Platinum Metals Co., LTD, Kunming, 650106, China

    Wei Li, Zijuan He & Chuan Zuo

  2. State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming Institute Of Precious Metals, Kunming, 650106, China

    Yunkai Wang & Chunxiu Yu

  3. Centre for Infrastructure Engineering, Western Sydney University, Penrith, NSW, 2751, Australia

    Yang Yu

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  1. Wei Li
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  2. Yunkai Wang
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  3. Chunxiu Yu
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  4. Zijuan He
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Contributions

WL: contributed to data curation, writing—original draft preparation, visualization, investigation, and software. YW: contributed to reviewing and editing. CY: contributed to investigation, validation, and methodology. ZH: contributed to visualization. CZ: contributed to writing—reviewing and editing. YY: contributed to conceptualization.

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Correspondence to Chuan Zuo or Yang Yu.

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Li, W., Wang, Y., Yu, C. et al. Nano-scale study on molecular structure, thermal stability, and mechanical properties of geopolymer. J. Korean Ceram. Soc. 60, 413–423 (2023). https://doi.org/10.1007/s43207-022-00276-z

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  • DOI: https://doi.org/10.1007/s43207-022-00276-z

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