Quantum chemical insights into molecular interactions within asphalt systems. Li, G., He, M., Dai, C., He, L., Wang, T., & Liu, X. Materials & Design, 262:115489, 2026. https://doi.org/10.1016/j.matdes.2026.115489![Quantum chemical insights into molecular interactions within asphalt systems [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Molecular aggregation significantly impacts the stability, rheology, and durability of asphalt binders. While previous research has mainly focused on asphaltenes, the quantum-scale mechanisms of aggregation for all asphalt components remain unclear. This study uses quantum chemical calculations on 50 asphalt molecules to analyze surface electrostatic potential, π-electron properties, LOLIPOP index, and weak interaction energies to identify favorable aggregation configurations. The findings reveal that π-π interactions drive asphaltene aggregation, resins act as modifiers, aromatics enhance solubility and dispersibility, and saturated hydrocarbons create steric hindrance. Additionally, the length of polycyclic aromatic hydrocarbons and alkyl chains play a critical role in determining intermolecular distance and polarity. SARA fractionation and^1H NMR analysis of four binders show that TH asphalt, rich in π-electron-dense components with long side chains, stabilizes the microstructure, resulting in optimal rheological properties. AFM imaging reveals a honeycomb structure primarily formed by asphaltene-driven aggregation. In , this computational-experimental framework elucidates the molecular origins of asphalt aggregation and the distinct roles of SARA components, establishes a clear composition-performance relationship, and provides mechanistic guidance for designing durable asphalt.
@article{pub.1197202650,
abstract = {Molecular aggregation significantly impacts the stability, rheology, and durability of asphalt binders. While previous research has mainly focused on asphaltenes, the quantum-scale mechanisms of aggregation for all asphalt components remain unclear. This study uses quantum chemical calculations on 50 asphalt molecules to analyze surface electrostatic potential, π-electron properties, LOLIPOP index, and weak interaction energies to identify favorable aggregation configurations. The findings reveal that π-π interactions drive asphaltene aggregation, resins act as modifiers, aromatics enhance solubility and dispersibility, and saturated hydrocarbons create steric hindrance. Additionally, the length of polycyclic aromatic hydrocarbons and alkyl chains play a critical role in determining intermolecular distance and polarity. SARA fractionation and^1H NMR analysis of four binders show that TH asphalt, rich in π-electron-dense components with long side chains, stabilizes the microstructure, resulting in optimal rheological properties. AFM imaging reveals a honeycomb structure primarily formed by asphaltene-driven aggregation. In , this computational-experimental framework elucidates the molecular origins of asphalt aggregation and the distinct roles of SARA components, establishes a clear composition-performance relationship, and provides mechanistic guidance for designing durable asphalt.},
author = {Li, Guannan and He, Mengyuan and Dai, Changjiang and He, Liang and Wang, Tianling and Liu, Xin},
date = {2026-02},
doi = {10.1016/j.matdes.2026.115489},
journal = {Materials & Design},
keywords = {},
note = {https://doi.org/10.1016/j.matdes.2026.115489},
number = {},
pages = {115489},
title = {Quantum chemical insights into molecular interactions within asphalt systems},
url = {https://app.dimensions.ai/details/publication/pub.1197202650},
volume = {262},
year = {2026}
}
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Additionally, the length of polycyclic aromatic hydrocarbons and alkyl chains play a critical role in determining intermolecular distance and polarity. SARA fractionation and^1H NMR analysis of four binders show that TH asphalt, rich in π-electron-dense components with long side chains, stabilizes the microstructure, resulting in optimal rheological properties. AFM imaging reveals a honeycomb structure primarily formed by asphaltene-driven aggregation. 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While previous research has mainly focused on asphaltenes, the quantum-scale mechanisms of aggregation for all asphalt components remain unclear. This study uses quantum chemical calculations on 50 asphalt molecules to analyze surface electrostatic potential, π-electron properties, LOLIPOP index, and weak interaction energies to identify favorable aggregation configurations. The findings reveal that π-π interactions drive asphaltene aggregation, resins act as modifiers, aromatics enhance solubility and dispersibility, and saturated hydrocarbons create steric hindrance. Additionally, the length of polycyclic aromatic hydrocarbons and alkyl chains play a critical role in determining intermolecular distance and polarity. SARA fractionation and^1H NMR analysis of four binders show that TH asphalt, rich in π-electron-dense components with long side chains, stabilizes the microstructure, resulting in optimal rheological properties. 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