Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen

Ren, Shisong; Liu, Xueyan; Gao, Yangming; Jing, Ruxin; Lin, Peng; Erkens, Sandra; Wang, Haopeng

doi:10.1016/j.matdes.2023.111619

Cited by 13 publications

(3 citation statements)

References 46 publications

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“…The addition of aromatic oil to HRMA is bene reduce the difference in δ between rubber and asphalt systems to improve the com ity of the components. This conclusion is consistent with a previous study [22]. Ho an increase in waste rubber content would damage the compatibility of the comp The δ of different components exhibited differences in the HRMA system, and t asphaltenes (16.7(J/cm 3 ) 0.5 ) and rubber (19.5(J/cm 3 ) 0.5 ) was higher than that of arom (5.2(J/cm 3 ) 0.5 ), aromatics (7.8(J/cm 3 ) 0.5 ), resins (15.1(J/cm 3 ) 0.5 ), and saturates (8.9(J/ This indicates that the influence of different components on the δ of HRMA is signi different.…”

Section: Molecular Interaction Analysis Of Hrmasupporting

confidence: 94%

“…The addition of aromatic oil to HRMA is beneficial to reduce the difference in δ between rubber and asphalt systems to improve the compatibility of the components. This conclusion is consistent with a previous study [22]. However, an increase in waste rubber content would damage the compatibility of the components.…”

Section: Molecular Interaction Analysis Of Hrmasupporting

confidence: 93%

“…The addition of waste rubber or aromatic oil had a big effect on the aggregation of inner asphalt molecules because the main molecular structures of SARA are aromatics, hydrocarbons, and saturates, and they change significantly when waste rubber and aromatic oil are added. The intensity of the first peak represents the packing density of asphalt molecules and is related to the number of molecules [22]. The higher the intensity of the first peak, the steeper the structure and order degree of the four components, indicating that the addition of waste rubber or aromatic oil has a great influence on the aggregation and order degree of asphalt.…”

Section: Molecular Interaction Analysis Of Hrmamentioning

confidence: 99%

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Molecular Interaction Mechanism between Aromatic Oil and High-Content Waste-Rubber-Modified Asphalt

Yan,

Zhou,

Jiang

et al. 2023

Sustainability

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High-content waste-rubber-modified asphalt (HRMA) has high viscosity and poor storage stability. HRMA not only improves the properties of road asphalt, but also reduces the environmental pollution caused by waste tires. Enhancing the molecular interaction of waste rubber and asphalt is key to making full use of HRMA. In this paper, aromatic oil was used as the activator for waste rubber. The molecular interaction mechanism between aromatic oil and HRMA was investigated. The radial distribution function, diffusion coefficient, free volume, solubility parameter, and shear viscosity were calculated through molecular simulations. Storage stability, micromorphology, and adhesive force were measured via experiments. The adhesive force of HRMA−1 (4.9 nN) was lower than that of RMA (6.2 nN) and HRMA−2 (5.8 nN). The results show that aromatic oil can promote the dispersion of waste rubber, making the storage of asphalt systems stable. There exists a strong electrostatic force between rubber and asphaltenes and an intermolecular force between rubber and aromatic oil or aromatics, which makes the aromatic oil and aromatics of parcel rubber molecules and waste rubber highly soluble in asphalt. Molecular simulations confirmed the molecular interaction between rubber and aromatic oil, and aromatic oil was shown to reduce the viscosity of HRMA.

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Section: Molecular Interaction Analysis Of Hrmasupporting

confidence: 94%

Section: Molecular Interaction Analysis Of Hrmasupporting

confidence: 93%

Section: Molecular Interaction Analysis Of Hrmamentioning

confidence: 99%

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Molecular Interaction Mechanism between Aromatic Oil and High-Content Waste-Rubber-Modified Asphalt

Yan,

Zhou,

Jiang

et al. 2023

Sustainability

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Molecular dynamics study of cross‐linking degrees effect on the aging resistance of epoxy asphalt: Insights from oxygen diffusion

Chen,

Min,

et al. 2024

J of Applied Polymer Sci

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To interpret the diffusion behavior of oxygen in epoxy asphalt with different cross‐linking degrees, epoxy asphalt‐oxygen diffusion layer models were constructed. The effect of temperature on oxygen diffusion and the number of oxygen molecules penetrating the epoxy asphalt was quantitatively analyzed. Fick's second law was used to determine the oxygen diffusion coefficient. The Mean square displacement (MSD) was extracted to analyze the effect of cross‐linking degree on the molecular motion of the base asphalt. The results show that as the cross‐linking degree increases, the number of oxygen in the epoxy asphalt decreases, accompanied by a reduction in the oxygen diffusion coefficient. Temperature significantly affects the rate of oxygen diffusion, with higher temperatures leading to greater diffusion depths over the same simulation time. The oxygen diffusion coefficient of epoxy asphalt ranges from 4.60 × 10−11 to 2.20 × 10−10 m2/s at temperatures of 298–373 K. The epoxy system markedly restricts the movement of base asphalt molecules, with saturate being most affected by cross‐linking degree and asphaltene the least. A high cross‐linking network impedes the asphalt‐oxygen contact oxidation, enhancing epoxy asphalt's anti‐aging capacity. These findings provide support for optimizing epoxy asphalt formulations and guiding the development of anti‐oxidant epoxy asphalt.

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Interfacial interaction behavior of recycled asphalt pavement: Molecular dynamics simulation

Tan,

Xie,

Song

et al. 2023

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Molecular dynamics simulation and experimental validation on the interfacial diffusion behaviors of rejuvenators in aged bitumen

Cited by 13 publications

References 46 publications

Molecular Interaction Mechanism between Aromatic Oil and High-Content Waste-Rubber-Modified Asphalt

Molecular Interaction Mechanism between Aromatic Oil and High-Content Waste-Rubber-Modified Asphalt

Molecular dynamics study of cross‐linking degrees effect on the aging resistance of epoxy asphalt: Insights from oxygen diffusion

Interfacial interaction behavior of recycled asphalt pavement: Molecular dynamics simulation

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