Self-healing behavior of asphalt system based on molecular dynamics simulation

He, Liang; Li, Guannan; Lv, Songtao; Gao, Jie; Kowalski, Karol J.; Valentin, Jan; Alexiadis, Alessio

doi:10.1016/j.conbuildmat.2020.119225

Cited by 73 publications

(24 citation statements)

References 32 publications

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“…Overall, the diffusion coefficients of nano-SiO 2 modified asphalt are higher than the virgin asphalt, and oxidation aging asphalt have a lower diffusion coefficient than virgin asphalt. This conclusion is well consistent with past findings [39,57]. The diffusion coefficient of VA-7.5 is the highest, followed by VA-6.5, VA, SA-7.5, SA, and LA, the diffusion coefficients of LA and LA-7.5 are similar.…”

Section: Diffusion Coefficient Analysis In the Self-healing Processsupporting

confidence: 93%

“…Asphalt typically behaves as a Newtonian fluid above the glass transition temperature, and self-healing would occur [72]. Van der Waals forces are the main factor affecting the self-healing of asphalt [57]. It is found from Section 3.1 that the glass transition behavior is related to van der Waals interaction.…”

Section: Diffusion Coefficient Analysis In the Self-healing Processmentioning

confidence: 99%

“…Fig. 1 12-Component Molecular Structures of Virgin Asphalt [62] oxidation aging [39], and each component molecule [57] on the self-healing properties of asphalt. Moreover, a multi-gradient analysis of the self-healing behaviors of asphalt nano-cracks was carried out based on the MD method [58].…”

Section: Background and Introductionmentioning

confidence: 99%

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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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Section: Diffusion Coefficient Analysis In the Self-healing Processsupporting

confidence: 93%

Section: Diffusion Coefficient Analysis In the Self-healing Processmentioning

confidence: 99%

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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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“…Asphalt is a typical amorphous material, whose atoms in macromolecules show near-range order and distant disorder. Moreover, van der Waals force is the most important intermolecular force, and according to Figure 3 , the established asphalt molecular model can be judged to be reasonable [ 51 , 52 ].…”

Section: Asphalt Model and Diffusion Systemmentioning

confidence: 99%

Analysis of Interface Fusion Effect between Old and New Asphalt under Plant Mixing and Cold Recycling Mode Based on Molecular Dynamics Simulation

Zhou

Wang

2021

Materials

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Road construction consumes a lot of resources and produces a lot of waste and other pollutants. With the emergence of a resource and energy crisis, how to make efficient use of rap has become the research focus of scientific researchers. The interface fusion effect of old and new asphalt in plant mixing and cooling recycling mode is analyzed in order to improve the utilization rate of old asphalt in reclaimed asphalt pavement. In this paper, Materials Studio software was used to establish a bitumen model using the method of four components of bitumen, and then the rationality of the model was verified by density, solubility number and atomic radial distribution function, and the diffusion coefficient obtained from the mean square displacement (MSD) was taken as its evaluation index. The results showed that the diffusion model tends to be stable after 20 ps, and the degree of diffusion increases with the increase in temperature. The degree of diffusion of new asphalt to old asphalt and the degree of diffusion of old asphalt to new asphalt are basically very similar; however, there are some differences at different temperatures. Only a small part of the surface contact between old and new asphalt has been fused, which accords with the partial fusion theory. Compared with Panjin 90# asphalt, the diffusion coefficient of Zhonghaiyou asphalt increases faster with the increase in temperature. The diffusion coefficient increases by 64.3% with the increase of the content of rejuvenators after adding different rejuvenators into the new asphalt. Clarifying the interface fusion effect will be helpful to guide the optimization design of cold-mixing recycled asphalt mixture more scientifically and reasonably. Future research should focus on increasing the fusion effect of old and new asphalt, and explore its influence on the conventional road performance of asphalt mixture.

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“…MD simulation is one of the tools which can study the mechanism and properties which cannot be analyzed in experiments. [25][26][27] He et al [28] studied the movement solution of the asphalt binder by MD simulation and found that the diffusion coefficient of the asphaltene molecule was the highest at 360 K. The microcrack was healed owing to nonbonded molecules which can produce van der Waals forces. Bertran et al [29] found the formation of hydrogen bonds because of strong intermolecular three-centered…”

Section: Introductionmentioning

confidence: 99%

Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation

Chen

Zhi-hua

Jia

et al. 2021

Macro Theory & Simulations

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The healing behavior of polyurethane (PU) elastomer is studied based on microcrack models by molecular dynamics simulation. It is found that PU elastomer has a self-healing capacity at 25, 50, and 70 °C when the molar ratio of polypropylene carbonate polyol (PPC), hexamethylene diisocyanate (HDI), and 1,6-hexamethylenediamine is 1:2:1. While the molar ratio of PPC, HDI, and 1,6-hexamethylenediamine is 1:1.33:0.33 or 2:3:1, the PU is never healed at 25, 50, and 70 °C. With the temperature rising, the self-healing rate is the fastest when the temperature is at 70 °C. Besides, the self-healing mechanism of PU elastomer is analyzed. It is found that the hydrogen bonds of Type 6 which are produced by urea groups and ester groups, Type 1 which are produced by urea groups and urea groups, and Type 2 which are produced by urea groups and urethane groups have made a great effect on self-healing behavior. Dynamic exchange is visually observed between different hydrogen bonds. Meanwhile, the strength, type, number of different types, and existence time of hydrogen bonds are elaborated. This study deepens the understanding of the mechanism about healing based on hydrogen bonding interactions.

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Self-healing behavior of asphalt system based on molecular dynamics simulation

Cited by 73 publications

References 32 publications

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

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

Analysis of Interface Fusion Effect between Old and New Asphalt under Plant Mixing and Cold Recycling Mode Based on Molecular Dynamics Simulation

Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation

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