Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

doi:10.1007/s11709-019-0579-6

Front. Struct. Civ. Eng.

2020, Vol. 14

Issue (1) : 109-122 https://doi.org/10.1007/s11709-019-0579-6

RESEARCH ARTICLE

Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

Dongliang HU¹, Jianzhong PEI²(

), Rui LI², Jiupeng ZHANG², Yanshun JIA¹, Zepeng FAN³

¹. School of Transportation, Southeast University, Nanjing 211189, China
². School of Highway, Chang’an University, Xi’an 710064, China
³. School of Transportation Science and Engineering, Harbin Institute of Technology, Harbin 150090, China

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Abstract

The thermodynamic property of asphalt binder is changed by the addition of crumb rubber, which in turn influences the self-healing property as well as the cohesion and adhesion within the asphalt-aggregate system. This study investigated the self-healing and interface properties of crumb rubber modified asphalt (CRMA) using thermodynamic parameters based on the molecular simulation approach. The molecular models of CRMA were built with representative structures of the virgin asphalt and the crumb rubber. The aggregate was represented by SiO₂ and Al₂O₃ crystals. The self-healing capability was evaluated with the thermodynamic parameter wetting time, work of cohesion and diffusivity. The interface properties were evaluated by characterizing the adhesion capability, the debonding potential and the moisture susceptibility of the asphalt-aggregate interface. The self-healing capability of CRMA is found to decrease as the rubber content increases. The asphalt-Al₂O₃ interface with higher rubber content has stronger adhesion and moisture stability. But the influence of crumb rubber on the interfacial properties of asphalt-SiO₂ interface has no statistical significance. Comparing with the interfacial properties of the asphalt-SiO₂ interface, the asphalt-Al₂O₃ interface is found to have a stronger adhesion but a worse moisture susceptibility for its enormous thermodynamic potential for water to displace the asphalt binder.

Keywords crumb rubber modified asphalt surface free energy self-healing interface properties molecular dynamics simulation

Corresponding Author(s): Jianzhong PEI

Just Accepted Date: 04 September 2019 Online First Date: 27 December 2019 Issue Date: 21 February 2020

Cite this article:

Dongliang HU,Jianzhong PEI,Rui LI, et al. Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation[J]. Front. Struct. Civ. Eng., 2020, 14(1): 109-122.

URL:

https://academic.hep.com.cn/fsce/EN/10.1007/s11709-019-0579-6
https://academic.hep.com.cn/fsce/EN/Y2020/V14/I1/109

Fig.1 Molecular structures of CRMA compositions for molecular simulations: (a) asphaltene; (b) naphthene aromatic; (c) saturate; (d) crumb rubber (C₅H₈)₁₆.

Fig.2 Molecular model of CRMA; the crumb rubber molecules are highlighted.

Fig.3 Comparison between calculated densities of asphalt binder from MD simulations and the experimentally measured results.

Fig.4 Molecular models of CRMA with a 10 Å crack.

Fig.5 Molecular models of asphalt-aggregate interface: (a) asphalt-SiO₂ interface; (b) asphalt-Al₂O₃ interface.

Fig.6 Schematic representation of silica surface from the top view: (a) nonhydroxylated; (b) fully hydroxylated. The silicon atoms and bonds are deleted. Red and white atoms are hydrogen and oxygen atoms, respectively.

Fig.7 Molecular models of asphalt-water-aggregate interface: (a) asphalt-water-SiO₂ interface; (b) asphalt-water-Al₂O₃ interface.

Fig.8 The changes of density and configuration of CRMA model with crack. (simulation under NPT ensemble at 298K and 1 atm)

Fig.9 MSD plotting and the linear fitting for virgin asphalt binder molecules around the crack surfaces.

Fig.10 Wetting time of crack healing of CRMA.

Fig.11 Work of cohesion between the crack surfaces of CRMA.

Fig.12 Diffusivity of molecules around the crack surfaces of CRMA.

Fig.13 The work of adhesion between the aggregate and CRMA: (a) work of adhesion between Al₂O₃ and CRMA; (b) work of adhesion between SiO₂ and CRMA.

Fig.14 The work of debonding and the energy ratio (ER) of asphalt-Al₂O₃ interface.

Fig.15 The work of debonding and the energy ratio of asphalt-SiO₂ interface.

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