Research on the self-healing behavior of asphalt mixed with healing agents based on molecular dynamics method

He, Liang; Yong, Zheng; Alexiadis, Alessio; Falchetto, Augusto Cannone; Li, Guannan; Valentin, Jan; Bergh, Wim van den; Vasiliev, Yu. E.; Kowalski, Karol J.; Grenfell, James

doi:10.1016/j.conbuildmat.2021.123430

Cited by 19 publications

(5 citation statements)

References 30 publications

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“…We developed a CG bitumen model and used it to simulate crack healing for the first time. The CG bitumen model is about 112 times larger than the MD model we previously used [8]. The crack's volume is roughly 481 times bigger than that of the MD model.…”

Section: Introductionmentioning

confidence: 80%

“…The obtained bitumen microcrack model is shown in Figure 5. The volume of microcracks in this model is approximately 481 times that of all-atoms microcracks [8], and the microcrack width (36.6 nm) is about 18 times larger, which will be helpful to study the self-healing behavior and other mesoscopic properties of bitumen on a larger scale. Based on the above validation, the CG bitumen molecular model is considered re sonable and can be used for further research.…”

Section: Bitumen Healingmentioning

confidence: 99%

“…It was found that crack width, temperature, state of molecular aggregation, and aggregate influence self-healing. He et al [7,8] performed MD simulations using the fourcomponent molecular model with short-term aging and a healing agent. It was seen that as the bitumen microcracks entirely vanish, the sample volume begins to diminish.…”

Section: Introductionmentioning

confidence: 99%

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A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen

Zhang

Ling

et al. 2022

Applied Sciences

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The longevity of asphalt pavements is a key focus of road engineering, which closely relates to the self-healing ability of bitumen. Our work aims to establish a CGMD model and matched force field for bitumen and break through the limitations of the research scale to further explore the microscopic mechanism of bitumen self-healing. In this study, a CGMD mapping scheme containing 16 kinds of beads is proposed, and the non-bond potential energy function and bond potential energy function are calculated based on all-atom simulation to construct and validate a coarse-grained model for bitumen. On this basis, a micro-crack model with a width of 36.6nm is simulated, and the variation laws of potential energy, density, diffusion coefficient, relative concentration and temperature in the process of bitumen self-healing are analyzed with the cracking rate parameter proposed to characterize the degree of bitumen crack healing. The results show that the computational size of the coarse-grained simulation is much larger than that of the all-atom, which can explain the self-healing mechanism at the molecular level. In the self-healing process, non-bonded interactions dominate the molecular movement, and differences in the decreased rate of diffusion among the components indicate that saturates and aromatics play a major role in self-healing. Meanwhile, the variations in crack rates reveal that healing time is inversely proportional to temperature. The impact of increasing temperature on reducing healing time is most obvious when the temperature approaches the glass transition temperature (300 K).

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Section: Introductionmentioning

confidence: 80%

Section: Bitumen Healingmentioning

confidence: 99%

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A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen

Zhang

Ling

et al. 2022

Applied Sciences

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“…When previous researchers used MD to study the self-healing behavior of asphalt, most of them chose to artificially insert a vacuum zone of a specific width between two periodic asphalt models (as shown in Figure 5a) to simulate the nanocrack in asphalt binder [23,24,36]. Due to the use of asphalt model with periodic structure, the asphalt model surface on both sides of the nanocrack has a more suitable and stable structure.…”

Section: Self-healing Simulation Of Asphalt Binder Modelmentioning

confidence: 99%

A Multistage Analysis of Asphalt Binder Nanocrack Generation and Self-Healing Behavior Based on Molecular Dynamics

Zheng

et al. 2022

Polymers

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In order to study the characteristics and laws of nanocrack generation and self-healing behavior of asphalt materials under tensile action, the molecular dynamics (MD) method was used to simulate the continuous “tensile failure—self-healing” process, and this study remedies the shortcomings of existing experimental and observational methods. It is found that the MD-reproduced formation process of asphalt binder nanocrack contains four stages: “tensile extension”, “nanocrack generation”, “crack adding, expanding and penetrating” and “cracking failure”. The influence of tensile conditions on the tensile cracking simulation of an asphalt binder model was analyzed, and it was found that low temperature and high loading rate would increase the tensile strength of the asphalt binder model. In addition, the MD-reproduced healing process of asphalt binder nanocracks can be divided into four stages: “surface approach”, “surface rearrangement”, “surface wetting” and “diffusion”, which is similar to the healing process of polymers. Finally, from the perspective of energy change, the change rule of dominant van der Waals energy in the self-healing process was studied. Based on the existing research, the influence of damage degree on the healing performance of asphalt binder and its mechanism were further analyzed. The research results further enrich the theoretical research on microlevel cracking and healing of asphalt materials, and have certain theoretical value for the further development of self-healing asphalt materials.

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“…In addition, the MD method has been widely employed in asphalt materials to analyze the influences of crack width [52], Styrene-Butadiene-Styrene (SBS) modifier [53], healing agent [54,55], system temperature [56],…”

Section: Background and Introductionmentioning

confidence: 99%

Atomistic-scale investigation of self-healing mechanism in Nano-silica modified asphalt through molecular dynamics simulation

Long

Tang

Guo

et al. 2022

J Infrastruct Preserv Resil

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As one of the most widely used nanomaterials in asphalt modification, the nano-silica (nano-SiO2) can significantly improve the self-healing behavior of asphalt eco-friendly. However, understanding of the self-healing mechanism of nano-SiO2 in asphalt is still limited. The objective of the study is to reveal the self-healing mechanism of nano-SiO2 in asphalt by using molecular dynamics (MD) simulations from the nanoscale. A 10 Å (Å) vacuum pad was added between the two same stable asphalt models to represent the micro-cracks inside the asphalt. The self-healing process of virgin asphalt, oxidation aging asphalt, and nano-SiO2 modified asphalt was studied using density evolution, relative concentration, diffusion coefficient, activation energy, and pre-exponential factor. The simulation results conclude that nano-SiO2 improves the self-healing ability of asphalt by increasing the diffusion rate of molecules with aromatic structures without alkyl side chains and molecules with structures with longer alkyl chains. The self-healing capability of asphalt may be principally determined by the diffusion of light components such as saturate, while nano-SiO2 only plays an inducing role. The research findings could provide insights to understand the self-healing mechanism of nano-SiO2 in asphalt for promoting the sustainability of bitumen pavements while increasing their durability. Graphical abstract

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Research on the self-healing behavior of asphalt mixed with healing agents based on molecular dynamics method

Cited by 19 publications

References 30 publications

A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen

A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen

A Multistage Analysis of Asphalt Binder Nanocrack Generation and Self-Healing Behavior Based on Molecular Dynamics

Atomistic-scale investigation of self-healing mechanism in Nano-silica modified asphalt through molecular dynamics simulation

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