Using molecular dynamics to investigate interfacial adhesion between asphalt binder and mineral aggregate

Guo, Meng; Tan, Yiqiu; Bhasin, Amit; Wei, Jianming; Yang, Xiong; Hou, Yue

doi:10.1201/9781315643274-58

Cited by 14 publications

(6 citation statements)

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“…The verification of effectiveness of asphalt model could be found in Guo et al's previous work [15]. In this paper, the effectiveness of mineral crystal models is discussed.…”

Section: Verification Of Model Effectivenessmentioning

confidence: 60%

“…The molecular structure of four asphalt components selected in this research can be seen in Reference [15]. The molecular weight of different asphalt component can be calculated, and their mass ratio was selected according to the Reference [16].…”

Section: The Construction Of Asphalt Modelmentioning

confidence: 99%

“…Its size and shape can be characterized by the edge length and crossing angle. The lattice constants used in this research can be found in Reference [15].…”

Section: The Construction Of Mineral Modelmentioning

confidence: 99%

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Molecular Simulation of Minerals-Asphalt Interfacial Interaction

2018

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The interfacial interaction between asphalt binder and mineral aggregate makes different components have different diffusion behavior. It influences the performance of interface and consequently that of the mix. In this research, the models of four asphalt components (asphaltene, resin, aromatics and saturate) and five minerals were constructed individually, and then the Al 2 O 3-asphalt interface model was constructed by adding the asphalt layer and mineral layer together. The interfacial behavior at molecular scale was simulated by setting boundary conditions, optimizing the structure and canonical ensemble. The mean square displacement (MSD) and diffusion coefficient of particles were selected as indicators to study the diffusion of asphalt components on the surface of Al 2 O 3. The results show that when the temperature was 65 • C, asphalt binder showed more viscosity, the diffusion speed of asphalt components ranked according to their molecular mass, which was saturate > aromatics > resin > asphaltene. At 25 • C and 165 • C, the resin had the fastest diffusion speed, which was nearly twice of asphaltene. The interaction between asphalt components and Al 2 O 3 mineral surface can make the diffusion of asphalt components independent on temperature.

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“…The verification of effectiveness of asphalt model could be found in Guo et al's previous work [15]. In this paper, the effectiveness of mineral crystal models is discussed.…”

Section: Verification Of Model Effectivenessmentioning

confidence: 60%

Section: The Construction Of Asphalt Modelmentioning

confidence: 99%

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Molecular Simulation of Minerals-Asphalt Interfacial Interaction

2018

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“…The difference between the two models is that the asphalt lubrication film of the intermediate layer is the base asphalt model and the WMA (base asphalt + WMA additive) model, respectively. The four-component model (including saturates, aromatics, resin and asphaltene) proposed by Guo et al was adopted for the asphalt model [35] (Figure 2a), and IMDL WMA additive proposed by Zhao et al was used for WMA additive [19] (Figure 2b). The stone cell, the friction surface, the size of friction surface system and the thickness of the model is calcite, calcite (104), 2.4287 nm × 2.4750 nm × 1.6738 nm and 6 layers respectively (Figure 2c).…”

Section: Calculation Methods Of MD Simulation 21 Calculation Parametersmentioning

confidence: 99%

“…According to the four-component classification method proposed by the American Society for Testing and Materials (ASTM) D4124-09, asphalt can be divided into saturates, aromatics, resin and asphaltene, commonly known as four SARA components [31,34]. This paper studied the lubrication and friction behavior between asphalt and aggregate consistent with the four-component asphalt model proposed by Guo et al [35].…”

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confidence: 92%

Research on the Mechanism of Surfactant Warm Mix Asphalt Additive-Based on Molecular Dynamics Simulation

Zhao

Dong

Yang³

et al. 2021

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Warm mix asphalt (WMA) technology can bring certain environmental and technical benefits through reducing the temperature of production, paving, and compaction of mixture asphalt. Recent studies have shown that some WMA additives are able to reduce the temperature by increasing the lubricating properties of asphalt binder-based on the tribological theory, this paper studied the mechanism of adsorbing and lubricating film of base asphalt and WMA on the surface of stone by molecular dynamics (MD) simulation method, and the effect of surfactant WMA additive on the lubrication performance of the shear friction system of “stone–asphalt–stone”. The model of base asphalt lubricating film, including saturates, aromatics, resin and asphaltene, as well as the model of warm mix asphalt lubricating film containing imidazoline-type surfactant WMA (IMDL WMA) additive molecule, were established. The shear friction system of “stone–asphalt–stone” of base asphalt and warm mix asphalt was built on the basis of an asphalt lubrication film model and representative calcite model. The results show that the addition of IMDL WMA additive can effectively improve the lubricity of asphalt, reduce the shear stress of asphalt lubricating film, and increase the stability of asphalt film. The temperature in the WMA lubricating film rises, while the adsorption energy on the stone surface decreases with the increase of shear rate, indicating that the higher the shear rate is, the more unfavorable it is for the WMA lubricating film to wrap on the stone surface. In addition, the shear stress of the WMA lubricating film decreased with increasing temperature, while the shear stress of the base asphalt lubricating film increased first and then decreased, demonstrating that the compactability of the asphalt mixture did not improve linearly with the increase of temperature.

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