Journal of South China University of Technology(Natural Science) >

2024 , Vol. 52 >Issue 12: 79 - 86

DOI: https://doi.org/10.12141/j.issn.1000-565X.240112

Mechanics

Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil

  • ZHENG Zhi ,
  • GUO Naisheng ,
  • YOU Zhanping
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  • 1.College of Transportation Engineering，Dalian Maritime University，Dalian 116026，Liaoning，China
    2.Department of Civil and Environmental Engineering，Michigan Technological University，Houghton MI499 31，Michigan，USA

Received date: 2024-03-11

  Online published: 2024-06-12

Supported by

the National Natural Science Foundation of China(51308084)

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Abstract

To clarify the interaction mechanism between asphalt components and waste wood oil (WWO) in waste sawdust-based bio-asphalts in a molecular scale, five molecular models including virgin asphalt and four kinds of bio-asphalts were established based on the SARA theory by using molecular dynamics (MD) method, and their validity was verified by using the radial distribution function (RDF), energy, density, and solubility parameters. The interaction behavior between WWO and asphalt components was tracked through the analysis of interaction energy, RDF, and snapshots of stable configurations. The results show that the interaction energies between WWO and asphalt components in different bio-asphalt systems are negative, indicating that they attract each other. The order of interaction energies is WWO-resin>WWO-aromatic>WWO-asphaltene>WWO-saturate, which suggests that WWO has the largest interaction force with the resin molecules and the smallest interaction force with the saturate. The intermolecular RDF curves between WWO and four asphalt components stabilize with increasing distance and eventually converge to 1.0, indicating that the molecules within the system show a disordered distribution over a long range. The RDF curves of WWO-resin, WWO-aromatic, and WWO-asphaltene are flat, and there are no significant peaks. However, the RDF curve of WWO-saturate has obvious fluctuations in the range of 0.5~1.5 nm, and the maximum peak intensity is only 1.24, indicating that there are molecular aggregation phenomena in some regions. In addition, similar conclusions to the interaction energy and RDF analyses were found by analyzing the MD snapshots of the stable configurations. The findings demonstrate at the molecular level that WWO is compatible with asphalt components.

Key words： road engineering; bio-asphalt; waste wood oil; asphalt component; intermolecular interaction; radial distribution function; molecular dynamics simulation

Cite this article

ZHENG Zhi , GUO Naisheng , YOU Zhanping . Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil[J]. Journal of South China University of Technology(Natural Science), 2024 , 52(12) : 79 -86 . DOI: 10.12141/j.issn.1000-565X.240112

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