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Molecular investigation of SARA-based micro-macro correlations in asphalt binder
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DOI：10.1016/j.ijtst.2025.10.013.png)
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Abstract
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Molecular-level understanding of the relationship between micro-components and macro-properties is of great significance for innovation in the asphalt industry. This study investigated the micro-macro correlations considering proportional and compositional changes of SARA (saturate, aromatic, resin, asphaltene) fractions. The investigation involved separation and characterization of SARA fractions, molecular dynamics (MD) simulations, as well as qualitative, statistical, and conformational analysis. Results showed that SARA fractions exhibited source-specific molecular characteristics, with increasing aromatic condensation, heteroatom content, and reduced alkyl substituents from saturate to asphaltene. The macroscopic properties of asphalt emerged from the combined effects of intramolecular chemical bonds and intermolecular forces that result from the proportional and compositional changes in SARA fractions. The SARA proportions comprehensively regulate chemical bond energy, molecular distribution, and intermolecular interactions. Enrichment of saturate and aromatic reduced intra- and intermolecular energy, while energy elevation was observed with resin and asphaltene dominance. Regarding the compositional change effects, the “asphaltene-resin” colloidal nuclei constituted the molecular skeleton structure of the asphalt molecular system, and the molecular structure synergistically influenced the spatial configuration, orientation, and contact pattern of the molecules. Specifically, both intra- and intermolecular energy could be changed by the molecular structure characteristics, including molecular weight and aromatic condensation, with heteroatoms and alkyl chains primarily amplifying intermolecular forces.
Keywords:
Asphalt binder
Micro-macro correlation
Molecular dynamic (MD) simulation
SARA (saturate, aromatic, resin, asphaltene) fraction
Proportional and compositional change
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