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Extended applications of molecular dynamics methods in multiscale studies of concrete composites: A review
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
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, Nanjing 211189, PR China.
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2025 (English)In: Case Studies in Construction Materials, E-ISSN 2214-5095, Vol. 22, article id e04153Article, review/survey (Refereed) Published
Abstract [en]

This paper investigates the current landscape of multiscale studies in concrete composites incorporating molecular dynamics (MD) methods. Through a thorough literature analysis, it was determined that finite element, discrete element, homogenization, microphysical characterization, and machine learning methods are better suited for integration with MD in multiscale studies of concrete composites. The paper delves into MD's application characteristics and the selection of force fields in multiscale studies and provides a summary of the combined applications between MD and various methods. Challenges identified include the optimization of MD simulations and the appropriate selection of combined methods. The conclusions underscore the growing recognition of MD's significance, advocating for rational multi-method integration in multiscale approaches to effectively advance research on concrete composites.

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 22, article id e04153
Keywords [en]
Multiscale research, Concrete composites, Molecular dynamics, Multi-method Integration
National Category
Materials Engineering Mathematics
Research subject
Structural Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-111275DOI: 10.1016/j.cscm.2024.e04153Scopus ID: 2-s2.0-85214218366OAI: oai:DiVA.org:ltu-111275DiVA, id: diva2:1927625
Funder
Swedish Research Council Formas, 2023-01443Luleå Railway Research Centre (JVTC)Swedish Transport Administration
Note

Validerad;2025;Nivå 2;2025-01-22 (signyg);

Fulltext license: CC BY

Available from: 2025-01-15 Created: 2025-01-15 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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