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Scaling Effect on Mechanical Property of Calcium Silicate Hydrate in Cement Using Reactive Molecular Dynamics
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0001-8942-0180
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0003-0089-8140
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering.ORCID iD: 0000-0003-3548-6082
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Structural and Fire Engineering. Southeast University, Nanjing, China.ORCID iD: 0000-0002-8372-1967
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2025 (English)In: The 1st International Conference on Net-Zero Built Environment: Innovations in Materials, Structures, and Management Practices / [ed] Mahdi Kioumarsi; Behrouz Shafei, Springer Nature, 2025, p. 293-302Conference paper, Published paper (Refereed)
Abstract [en]

Molecular dynamics simulations have been increasingly employed to investigate the mechanical properties of cement hydrates at the nanoscale. This technique deepens the understanding of cement-based materials, yet correlating these nanoscale findings with larger scale experiments remains a challenge, particularly due to scaling effects. This study focuses on the scaling impact on calcium silicate hydrate (C-S-H). Two types of C-S-H models were constructed: one with defective silicate chains and the other without. Each model includes three sub-models of varying sizes. Under uniaxial tension along silicon chain direction, the stress and strain responses were recorded. The results show that at the nanoscale, model correction such as silicon chain breakage has a greater impact on the elastic modulus and tensile strength than model size. Additionally, the stress–strain curve obtained during the tension process needs to be corrected before comparison with stress–strain on other scales. The findings provide crucial insights into the mechanical behavior of C-S-H at the nanoscale and offer a theoretical basis for bridging the gap between nanoscale simulations and larger scale experimental results. 

Place, publisher, year, edition, pages
Springer Nature, 2025. p. 293-302
Series
Lecture Notes in Civil Engineering, ISSN 2366-2557, E-ISSN 2366-2565 ; 237
Keywords [en]
Scaling effect, Molecular dynamics, Calcium silicate hydrate, Mechanical property
National Category
Applied Mechanics Physical Chemistry
Research subject
Structural Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-111542DOI: 10.1007/978-3-031-69626-8_25OAI: oai:DiVA.org:ltu-111542DiVA, id: diva2:1934918
Conference
1st International Conference on Net-Zero Built Environment: Innovations in Materials, Structures, and Management Practices, Oslo, Norway, June 19-21, 2024
Note

ISBN for host publication: 978-3-031-69625-1, 978-3-031-69626-8;

Full text license: CC BY 4.0

Available from: 2025-02-05 Created: 2025-02-05 Last updated: 2025-02-06Bibliographically approved
In thesis
1. Corrosion-induced bond deterioration in reinforced concrete: insights from molecular dynamics to bond tests
Open this publication in new window or tab >>Corrosion-induced bond deterioration in reinforced concrete: insights from molecular dynamics to bond tests
2025 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Reinforced concrete is extensively utilized in construction; however, its durability is compromised by corrosion, particularly chloride-induced corrosion prevalent in coastal areas and cold regions where de-icing salts are applied. Timely assessment and monitoring of corrosion are vital for developing effective mitigation strategies and ensuring structural safety.

This thesis introduces a multiscale analytical framework that integrates macroscopic, microscopic, and nanoscopic perspectives to comprehensively elucidate corrosion-induced bond deterioration in reinforced concrete. At the macroscale, accelerated corrosion techniques combined with uniaxial tensile tests on reinforced concrete tie specimens were employed. Distributed fiber optic sensing embedded within the rebar, supplemented by digital image correlation and photogrammetry, facilitated the acquisition of critical data, including mass loss of rebar, surface cracking patterns of concrete, strain distribution, bond stress and slip. Microscale analyses utilized X-ray diffraction, scanning electron microscopy, and nanoindentation to elucidate composition, morphology, and mechanical properties of corrosion products and cement hydrates. At the nanoscale, molecular dynamics simulations provide insights into the physicochemical evolution of corrosion products and their interactions with cement hydrates.

Macroscopic preliminary experiments revealed that corrosion may significantly alter strain distribution and bond characteristics, with distributed fiber optic sensor successfully capturing these changes. Molecular dynamics simulations highlighted that mechanical models at the nanoscale lack accuracy for multiscale studies; thus, improvements were made in data extraction methods, size effect considerations, and strain representation. The refined mechanical models are more suitable for multiscale research. To conclude the current research findings, this study has demonstrated the feasibility of multiscale research on corrosion-induced bond deterioration.

The integration of these multiscale analyses validates the hypothesis that a comprehensive cross-scale approach can effectively elucidate corrosion-induced bond deterioration in reinforced concrete. This framework not only bridges the gap between structural and material perspectives but also provides a robust foundation for future research and the development of targeted anti-corrosion strategies for critical bond members.

Place, publisher, year, edition, pages
Luleå: Luleå University of Technology, 2025
Series
Licentiate thesis / Luleå University of Technology, ISSN 1402-1757
Keywords
Multiscale framework, reinforced concrete tie, accelerated corrosion, bond deterioration, distributed fiber optic sensing, microphysical characterization, molecular dynamics
National Category
Building materials Structural Engineering Nanotechnology for Material Science
Research subject
Structural Engineering
Identifiers
urn:nbn:se:ltu:diva-111549 (URN)978-91-8048-753-5 (ISBN)978-91-8048-754-2 (ISBN)
Presentation
2025-04-09, B1301 (ALC), Luleå University of Technology, Luleå, 09:00 (English)
Opponent
Supervisors
Available from: 2025-02-06 Created: 2025-02-06 Last updated: 2025-03-20Bibliographically approved

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Cao, JieWang, ChaoGonzalez-Libreros, JaimeTu, YongmingElfgren, LennartSas, Gabriel

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