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Atomic Origins of the Self-Healing Function in Cement–Polymer Composites

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    Research Article

    Atomic Origins of the Self-Healing Function in Cement–Polymer Composites
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    † †Basic and Applied Molecular Foundations, Physical and Computational Sciences Directorate, ‡Energy and Environment Directorate, and §Geochemistry, Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States
    *E-mail: [email protected] (C.F.).
    *E-mail: [email protected] (V.-A.G.).
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    ACS Applied Materials & Interfaces

    Cite this: ACS Appl. Mater. Interfaces 2018, 10, 3, 3011–3019
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    https://doi.org/10.1021/acsami.7b13309
    Published December 29, 2017
    Copyright © 2017 American Chemical Society
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    Abstract

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    Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium–silicate–hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca–O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S–S groups are turned away from the cement–polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement–polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.

    Copyright © 2017 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsami.7b13309.

    • Validation of structural models; bond decay time autocorrelation functions; motion of the polymer center of mass; vibrational analyses; motion of the polymer center of mass; and experiments (PDF)

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    Cited By

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    This article is cited by 24 publications.

    1. Cristina Ruiz-Agudo, Helmut Cölfen. Exploring the Potential of Nonclassical Crystallization Pathways to Advance Cementitious Materials. Chemical Reviews 2024, 124 (12) , 7538-7618. https://doi.org/10.1021/acs.chemrev.3c00259
    2. Manh-Thuong Nguyen, Carlos A. Fernandez, Md Mostofa Haider, Kung-Hui Chu, Guoqing Jian, Somayeh Nassiri, Difan Zhang, Roger Rousseau, Vassiliki-Alexandra Glezakou. Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales. Chemical Reviews 2023, 123 (18) , 10838-10876. https://doi.org/10.1021/acs.chemrev.2c00709
    3. Weihuan Li, Chenchen Xiong, Yang Zhou, Wentao Chen, Yangzezhi Zheng, Wei Lin, Jiarui Xing. Insights on the mechanical properties and failure mechanisms of calcium silicate hydrates based on deep-learning potential molecular dynamics. Cement and Concrete Research 2024, 186 , 107690. https://doi.org/10.1016/j.cemconres.2024.107690
    4. Kui Lin, Zhanlong Wang. Multiscale mechanics and molecular dynamics simulations of the durability of fiber-reinforced polymer composites. Communications Materials 2023, 4 (1) https://doi.org/10.1038/s43246-023-00391-2
    5. Weihuan Li, Yang Zhou, Li Ding, Pengfei Lv, Yifan Su, Rui Wang, Changwen Miao. A deep learning-based potential developed for calcium silicate hydrates with both high accuracy and efficiency. Journal of Sustainable Cement-Based Materials 2023, 12 (11) , 1335-1346. https://doi.org/10.1080/21650373.2023.2219251
    6. Yong Feng, Dajing Qin, Chen Zhao. The synergistic strengthening effect of silane coupling agent on the interface between PVA/EPS and cement: experiment and molecular simulation. Composite Interfaces 2023, 30 (1) , 21-41. https://doi.org/10.1080/09276440.2022.2109788
    7. Manpreet Bagga, Charlotte Hamley-Bennett, Aleena Alex, Brubeck L Freeman, Ismael Justo-Reinoso, Iulia C Mihai, Susanne Gebhard, Kevin Paine, Anthony D Jefferson, Enrico Masoero, Irina D Ofiţeru. Advancements in bacteria based self-healing concrete and the promise of modelling. Construction and Building Materials 2022, 358 , 129412. https://doi.org/10.1016/j.conbuildmat.2022.129412
    8. Nghia P. Tran, Tuan N. Nguyen, Tuan D. Ngo. The role of organic polymer modifiers in cementitious systems towards durable and resilient infrastructures: A systematic review. Construction and Building Materials 2022, 360 , 129562. https://doi.org/10.1016/j.conbuildmat.2022.129562
    9. Zhihang Wang, Erlei Bai, Yuhang Du, Gaojie Liu, Congjin Zhu. Effect of temperature on the properties of polymer cement composite material. Polymer Composites 2022, 43 (7) , 4600-4608. https://doi.org/10.1002/pc.26715
    10. Yitian Wang, Yang Hu, Cheng Xue, Xinyu Zheng, Lankun Cai. Morphology-controlled calcium silicate and natural polymer composite materials: synthesis, structure and mechanical properties. Composite Interfaces 2022, 29 (5) , 537-555. https://doi.org/10.1080/09276440.2021.1986283
    11. Ming Liu, Miaomiao Hu, Pengpeng Li, Hang Zhang, Jiaqi Zhao, Jintang Guo. A new application of fluid loss agent in enhancing autogenous healing ability and improving mechanical properties of oil well cement. Cement and Concrete Composites 2022, 128 , 104419. https://doi.org/10.1016/j.cemconcomp.2022.104419
    12. Ashraf A. Bahraq, Mohammed A. Al-Osta, Omar S. Baghabra Al-Amoudi, Tawfik A. Saleh, I.B. Obot. Atomistic simulation of polymer-cement interactions: Progress and research challenges. Construction and Building Materials 2022, 327 , 126881. https://doi.org/10.1016/j.conbuildmat.2022.126881
    13. Fei Liu, Baofeng Pan, Changjun Zhou. Multilayer Microstructure Characterization of the Interfacial Transition Zone between Polymer-Modified Magnesium Phosphate Cement and Portland Cement. Journal of Materials in Civil Engineering 2022, 34 (4) https://doi.org/10.1061/(ASCE)MT.1943-5533.0004137
    14. Yang Zhou, Haojie Zheng, Weihuan Li, Tao Ma, Changwen Miao. A deep learning potential applied in tobermorite phases and extended to calcium silicate hydrates. Cement and Concrete Research 2022, 152 , 106685. https://doi.org/10.1016/j.cemconres.2021.106685
    15. Weihuan Li, YANG ZHOU, Li Ding, Pengfei Lv, Yifan Su, Rui Wang. A Deep Learning-Based Potential Developed for Calcium Silicate Hydrates with Both High Accuracy and Efficiency. SSRN Electronic Journal 2022, 114 https://doi.org/10.2139/ssrn.4177625
    16. Tahereh Mohammadi Hafshejani, Chao Feng, Jonas Wohlgemuth, Felix Krause, Andreas Bogner, Frank Dehn, Peter Thissen. Effect of polymer-coated silica particles in a Portland cement matrix via in-situ infrared spectroscopy. Journal of Composite Materials 2021, 55 (4) , 475-488. https://doi.org/10.1177/0021998320952152
    17. Carlos A. Fernandez, Miguel Correa, Manh-Thuong Nguyen, Kenton A. Rod, Gao L. Dai, Lelia Cosimbescu, Roger Rousseau, Vassiliki-Alexandra Glezakou. Progress and challenges in self-healing cementitious materials. Journal of Materials Science 2021, 56 (1) , 201-230. https://doi.org/10.1007/s10853-020-05164-7
    18. Mohamed S. Elbakhshwan, Simerjeet K. Gill, Kenton A. Rod, Emma B. Bingham, Adriana L. McKinney, Nicolas Huerta, Christina L. Lopano, Barbara G. Kutchko, Yu-chen Karen Chen-Wiegart, Chonghang Zhao, Garth Williams, Juergen Thieme, Tamas Varga, Lynne E. Ecker, Carlos A. Fernandez. Structural and chemical changes from CO2 exposure to self-healing polymer cement composites for geothermal wellbores. Geothermics 2021, 89 , 101932. https://doi.org/10.1016/j.geothermics.2020.101932
    19. Zhihang Wang, Jinyu Xu, Xin Meng, Conigjin Zhu. Effect of Ultraviolet Aging on the Bonding and Tensile Properties of Polymer-Cement Composite. Journal of Renewable Materials 2021, 9 (6) , 1157-1168. https://doi.org/10.32604/jrm.2021.014878
    20. Mohammad Abdul Sattar, Archita Patnaik. Design Principles of Interfacial Dynamic Bonds in Self‐Healing Materials: What are the Parameters?. Chemistry – An Asian Journal 2020, 15 (24) , 4215-4240. https://doi.org/10.1002/asia.202001157
    21. Kenton A. Rod, Carlos A. Fernandez, Phillip K. Koech, Gao Dai, Miguel Correa, Nicolas Huerta, Sarah Burton, Quin R.S. Miller, Charles T. Resch. Self-repairing polymer-modified cements for high temperature geothermal and fossil energy applications. Geothermics 2020, 85 , 101790. https://doi.org/10.1016/j.geothermics.2019.101790
    22. Kenton A. Rod, Carlos A. Fernandez, Manh-Thuong Nguyen, James B. Gardiner, Nicolas J. Huerta, Vassiliki-Alexandra Glezakou, Tamas Varga, Roger Rousseau, Phillip K. Koech. Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications. Cement and Concrete Composites 2020, 107 , 103490. https://doi.org/10.1016/j.cemconcomp.2019.103490
    23. Vítor Corrêa da Costa, Mostafa G. Aboelkheir, Kaushik Pal, Romildo Dias Toledo Filho, Fernando Gomes. Smart polymer systems as concrete self-healing agents. 2020, 399-413. https://doi.org/10.1016/B978-0-12-820702-4.00016-7
    24. Kenton A. Rod, Manh-Thuong Nguyen, Mohamed Elbakhshwan, Simerjeet Gills, Barbara Kutchko, Tamas Varga, Adriana M. Mckinney, Timothy J. Roosendaal, M. Ian Childers, Chonghang Zhao, Yu-chen Karen Chen-Wiegart, Juergen Thieme, Phillip K. Koech, Wooyong Um, Jaehun Chun, Roger Rousseau, Vassiliki-Alexandra Glezakou, Carlos A. Fernandez. Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications. Cement and Concrete Composites 2019, 97 , 279-287. https://doi.org/10.1016/j.cemconcomp.2018.12.022
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    ACS Applied Materials & Interfaces

    Cite this: ACS Appl. Mater. Interfaces 2018, 10, 3, 3011–3019
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acsami.7b13309
    Published December 29, 2017
    Copyright © 2017 American Chemical Society
    Request reuse permissions

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