Mechanism exploration of the foamed asphalt binder using the Molecular Dynamics (MD) method

Yao, Hui; Liu, Junfu; Li, Xin; Zeng, Jiani; Lǐ, Jiànróng; Ji, Jie; Dai, Qingli; You, Zhanping

doi:10.1016/j.jclepro.2022.134015

Cited by 15 publications

(1 citation statement)

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“…The DREIDING force field supplies all parameters for each atom in the complex system, such as bond stretch between two atoms, bond-angle bend between three atoms, and inversion term between four atoms. The investigation utilized computer clusters, computing programs like LAMMPS through the MAPS interface, and optimizations [31] for experimental MD simulations.…”

Section: Molecular Structurementioning

confidence: 99%

Properties of ethanol-based foamed asphalt binders using the molecular dynamics (MD) method

Yao,

Da Costa Santana,

Wang

2024

Mater. Res. Express

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The molecular structure models of asphalt binder, ethanol additive, and ethanol-based foamed asphalt were constructed through the Molecular Dynamics (MD) method. The standard ethanol-based foamed asphalt model was employed to describe the modifier with its different compositions, including 10%, 20%, and 30% ethanol. The simulation calculations were done for the ethanol-based foamed asphalt molecular models under the NPT and NVT ensembles. The density, glass transition temperature, and radial distribution function of ethanol-based foamed asphalt molecular models were obtained to verify the rationalization of asphalt models and analyze the variation of density parameters with temperature and ethanol content for ethanol-based foamed asphalt molecular models. The results show that the simulated densities of the asphalt binder and three ethanol-based foamed asphalt molecular models remained constant with the increase of simulation steps. The simulated density values of basic and 10%-ethanol-based foamed asphalt molecular models are close to 0.9 g/cm3. The simulated densities of 20%-ethanol-based and 30%-ethanol-based foamed asphalt molecular models were 0.8 g/cm3 and 0.75 g/cm3. Meanwhile, the simulated density values of both asphalt binder and all ethanol-based foamed asphalt decreased with the increase in temperature and ethanol additive dosage. The glass transition temperatures of basic asphalt binder, 10%-ethanol-based, 20%-ethanol-based, and 30%-ethanol-based foamed asphalt occurred in the range of 275-295K, 330-350K, 330-350K, and 320-340K, respectively. In contrast, the glass transition temperature of ethanol-based foamed asphalt increased with the increase of ethanol additive dosage, indicating that adding ethanol additive significantly improved the high-temperature resistance of matrix asphalt. In the radial distribution function diagrams of all samples, the first strong peak appeared at 0.85-1.3 Å, and the second strong peak appeared at 1.95-2.35 Å. Moreover, both peaks increased with the increase of ethanol additive dosage, suggesting that the contact between ethanol molecules and asphalt molecules was closer with the rise of ethanol additive dosage.

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Section: Molecular Structurementioning

confidence: 99%