Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses

Long, Zhengwu; You, Lihua; Xu, Fu; Tang, Xianqiong; Ding, Yonghui; Khanal, Ashok; Yu, Miao

doi:10.1016/j.jcis.2022.08.014

Cited by 49 publications

(8 citation statements)

References 95 publications

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“…64 More sodium and chloride ions occupy the active sites on the aggregate interface, displacing the interaction positions of asphalt components with the aggregate active sites. 27 Figure 22 confirms that sodium and chloride ions accumulate more rapidly compared to water molecules on the aggregate interface. This explains why the deterioration of interface performance is more severe in seawater erosion compared to water environment.…”

Section: Interface Failure Mechanismmentioning

confidence: 58%

“…The adverse effects of water on the interfacial adhesive characteristics and durability of asphalt pavements have been reported by numerous researchers. ,, In addition, for large port cities along the mainland coast of China, coastal pavements are not only subjected to climatic influences during service but also impacted by seawater erosion. , Seawater is primarily composed of sodium ions and chloride ions. The ionic corrosion environment of seawater further exacerbates water-induced damage at the asphalt–aggregate interface in PA pavements, impacting the interaction at the asphalt–aggregate interface . In recent years, some researchers have started to focus on the impact of seawater erosion, temperature, and ultraviolet radiation on the long-term performance of asphalt materials .…”

Section: Introductionmentioning

confidence: 99%

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Molecular-Atomic Scale Insight on Asphalt–Aggregate Interface Interaction and Seawater Erosion with Different Aging-Resistant Materials Using Molecular Dynamics Simulations

Hu,

Zhou,

Sun

et al. 2024

Energy Fuels

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The durability of asphalt pavement in coastal regions has been a widely discussed topic due to the coupling effect of complex climate environment and seawater erosion. Aging-resistant materials (ARMs) significantly enhance the environment resistance of high-viscosity modified asphalt (HiMA), but their impact on the asphalt–aggregate interface interaction and seawater erosion-induced failure remains unclear. In this study, molecular dynamics simulation was employed to investigate the molecular-atomic scale interactions at the HiMA–aggregate interface and the evolution mechanism of seawater erosion with different ARMs. An analysis of the interface adhesion mechanism in different aging-resistant HiMAs was conducted based on molecular polarity, component distribution, and nanostructure evolution. The seawater erosion mechanism at the interface and the impact of ARMs were further investigated. The research indicates that ARMs interact extensively with asphalt components and polymers, altering the molecular spatial arrangement and nanostructure characteristics of HiMA at the aggregate interface. ARMs promote the free volume and diffusion ability of asphalt molecules and accelerate their aggregation at the aggregate interface. With the addition of ARMs, highly polar asphaltene and resin molecules intensify their movement toward the aggregate interface, exhibiting directional adsorption with aggregates. Simultaneously, weakly polar polymer and light components detach from the aggregate interface, vacating the active adsorption sites of aggregates. Consequently, ARMs enhance the interaction at the HiMA–aggregate interface. Seawater erosion induces water movement pathways at the aggregate interface, leading to the intrusion of ionic solutions into asphalt molecules and the occupation of aggregate active sites, thereby diminishing the direct interaction between polar asphalt components and aggregate. The addition of ARMs reduces the deterioration of asphalt nanostructure at the interface and the ion dissolution of asphalt polar components under seawater erosion, thus improving the interaction at the HiMA–aggregate interface. Light shielding material exhibits the most effective enhancement of the asphalt–aggregate interface stability under seawater erosion.

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Section: Interface Failure Mechanismmentioning

confidence: 58%

Section: Introductionmentioning

confidence: 99%

Molecular-Atomic Scale Insight on Asphalt–Aggregate Interface Interaction and Seawater Erosion with Different Aging-Resistant Materials Using Molecular Dynamics Simulations

Hu,

Zhou,

Sun

et al. 2024

Energy Fuels

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“…Moreover, the difference between the upper and lower softening points of CNT–asphalt nanocomposites is 2.2 °C, which is a very small value for composite materials and predicts a small degree of phase separation for CNT–asphalt nanocomposites, since serious phase separation problems are considered when the difference between the upper and lower softening points is greater than 5 °C. , AFM morphology has been used to characterize the effect of CNT on the microstructure of asphalt. Usually, asphalt has structures such as catana phase, peri phase, and para phase, where the catana phase has an important effect on the asphalt’s properties . From Figure c,d, it can be seen that the microstructures of the base asphalt and the CNT–asphalt nanocomposites are basically the same, especially in the area of the catana phase.…”

Section: Resultsmentioning

confidence: 89%

“…Usually, asphalt has structures such as catana phase, peri phase, and para phase, where the catana phase has an important effect on the asphalt's properties. 64 From Figure 8c,d, it can be seen that the microstructures of the base asphalt and the CNT−asphalt nanocomposites are basically the same, especially in the area of the catana phase. This indicates that CNT did not significantly change the microstructure of the asphalt matrix.…”

Section: Interaction Strength Storage Stability Micromorphology and M...mentioning

confidence: 85%

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Yang

2023

ACS Appl. Nano Mater.

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Carbon nanotube (CNT)–asphalt nanocomposites are considered to be the next generation of pavement materials; however, the interaction between CNT and asphalt at the interface and the mechanisms of property enhancement are not well understood, which limits the application of CNT–asphalt nanocomposites. In this study, CNT is used as a representative of one-dimensional nanomaterials, and the interfacial multiscale interaction mechanism between CNT and asphalt molecules is investigated by density functional theory (DFT), molecular dynamics simulation, atomic force microscopy (AFM), gelation permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), and performance evaluation. It has been shown that CNT and asphalt substrates are very compatible at the atomic scale, mainly due to π–π stacking, mechanical entanglement, and van der Waals forces. The interfacial energy barrier is −2.63 (kcal/mol)/Å2 and the shear barriers are 52.70 MPa, with asphaltene and aromatic making the greatest contribution to interfacial stress transfer. This research provides a theoretical basis for the targeted tuning of properties and establishes the basis for CNT–asphalt nanocomposites for highway applications.

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“…Non-equilibrium molecular dynamics (NEMD) has been employed to study the shear viscosity of uids through various techniques 28,29 . The NEMD calculation imposes shear boundary conditions on the system of interest and is expected to drive it to a steady state.…”

Section: Nemd Methodsmentioning

confidence: 99%

aRDG analysis of asphaltene molecular viscosity and aggregation behaviors based on NEMD simulation

Lin

Deng

Dong

et al. 2022

Preprint

Self Cite

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Understanding the noncovalent (weak) interactions between asphaltene molecules is the key to further comprehending the viscosity and aggregation behavior of asphaltenes. In the past, intermolecular interactions were characterized indirectly by calculating the radial distribution function and the numerical distribution of distances/angles between atoms, which are far less intuitive than the average reduced density gradient (aRDG) method. This study selected three representative asphaltene molecules (AsphalteneO, AsphalteneT, and AsphalteneY) to investigate the relationship between viscosity and weak intermolecular interactions. Firstly, a non-equilibrium molecular dynamics (NEMD) simulation was employed to calculate the shear viscosities of these molecules and analyze their aggregation behaviors. In addition, the types of weak intermolecular interactions of asphaltene were visualized by the aRDG method. Finally, the stability of the weak intermolecular interactions was analyzed by the thermal fluctuation index (TFI). The results indicate that AsphalteneY has the highest viscosity. The aggregation behavior of AsphalteneO is mainly face-to-face stacking, while AsphalteneT and AsphalteneY associate mainly via offset stacking and T-shaped stacking. According to the aRDG analysis, the weak interactions between AshalteneT molecules are similar to those between AshalteneO molecules, mainly due to van der Waals interactions and steric hindrance effects. At the same time, there is a strong attraction between AsphalteneY molecules. Additionally, the results of the TFI analysis show that the weak intermolecular interactions of the three types of asphaltene molecules are relatively stable and not significantly affected by thermal motion. Our results provide a new method for better understanding asphaltene molecules' viscosity and aggregation behavior.

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Nanomechanical-atomistic insights on interface interactions in asphalt mixtures with various chloride ion erosion statuses

Cited by 49 publications

References 95 publications

Molecular-Atomic Scale Insight on Asphalt–Aggregate Interface Interaction and Seawater Erosion with Different Aging-Resistant Materials Using Molecular Dynamics Simulations

Molecular-Atomic Scale Insight on Asphalt–Aggregate Interface Interaction and Seawater Erosion with Different Aging-Resistant Materials Using Molecular Dynamics Simulations

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

aRDG analysis of asphaltene molecular viscosity and aggregation behaviors based on NEMD simulation

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