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Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel

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Abstract

The application of cement-based materials in engineering requires the understanding of their characteristics and subsequent deformation and fracture process of C–S–H gel in service. In this work, three types of amine molecules including tetraethylenepentamine (TEPA), polyacrylamide (PAM), and triethanolamine (TEA) were intercalated into C–S–H gel in an unsaturated status successfully. Systematical analysis was performed on the structures and properties for both C–S–H gel and corresponding amine molecules/C–S–H gel. It was found that the unsaturated intercalation of amine molecules into C–S–H gel plays a key role in the geometry and therein density of nanocomposites. Subsequently, radial distribution function (RDF), time-correlated function (TCF), and mean square displacement (MSD) were applied to characterize the structure and dynamic information of the as-generated nanocomposites, demonstrating the occurrence of interaction between amine molecules with Ca–Si layer and acceleration of water diffusion by unsaturated intercalation of amine molecules into the interlayer region in C–S–H gel. Finally, the deformation and fracture process of C–S–H gel and amine molecules/C–S–H gel under uniaxial tensile loads were given by molecular dynamics simulation. It was indicated that the tangent modulus of nanocomposites demonstrates a strain-softening nature, indicating a visco-elastic behavior. The breakage of Ca–O bonds and hydrogen bonds dominates the fracture of C–S–H gel. Weak interaction for TEPA/C–S–H gel or TEA/C–S–H gel leads to a decreased tensile strength. Local stress concentration in other interlayer region governs the deformation and fracture process in spite of the formation of strong interaction between double bonded polar oxygen atoms in PAM molecules and Ca atoms in C–S–H gel.

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The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study.

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Acknowledgements

The authors also acknowledge the National Supercomputing Center in Shenzhen for providing computational resources and Key Laboratory of Advanced Functional Materials, Education Ministry of China.

Funding

The authors received financial support of the National Natural Science Foundation of China (52002006 and 11802028) and General Program of Science and Technology Development Project of Beijing Municipal Education Commission (KM202010005004). D. Sun also acknowledges that this work is supported by the Opening Project of State Key Laboratory of Green Building Materials (2021GBM09)’.

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Authors and Affiliations

  1. College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

    Dawei Sun, Yan Zheng, Jianhua Yan, Yali Wang, Jianfeng Wang, Ziming Wang, Suping Cui & Mingzhang Lan

  2. Dalian University of Technology, Dalian, 116024, China

    Zherui Chen

  3. State Key Laboratory of Special Functional Waterproof Materials, Beijing, 100123, China

    Yufeng Cai

  4. Center for Artificial Intelligence and Data Science, Northeastern University, Shenyang, 110819, China

    Zhiyong Wang

  5. School of Mechatronical Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Zhiyong Wang

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  1. Dawei Sun
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Contributions

Dawei Sun: methodology, investigation, writing original draft, review and editing. Yan Zheng: project administration, formal analysis. Jianhua Yan: supervision, formal analysis. Yali Wang: supervision, formal analysis. Jianfeng Wang: supervision, formal analysis. Ziming Wang: Supervision, formal analysis. Zherui Chen: supervision, formal analysis. Yufeng Cai: formal analysis. Suping Cui: resources, supervision, formal analysis, funding acquisition, writing—review & editing. Mingzhang Lan: supervision, formal analysis, funding, writing—review & editing. Zhiyong Wang: conceptualization, resources, formal analysis, funding acquisition.

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Correspondence to Suping Cui, Mingzhang Lan or Zhiyong Wang.

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Sun, D., Zheng, Y., Yan, J. et al. Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel. J Mol Model 28, 29 (2022). https://doi.org/10.1007/s00894-021-04998-5

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