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<p>Asphalt pavements are a significant yet often overlooked source of volatile organic compounds (VOCs), whose continuous emission accelerates binder aging and contributes to air pollution. This study investigates the mechanistic role of phenol-rich bio-oils produced from wood pellets (WP) in a mechanistic basis for potential mitigation VOCs emission through a fundamental molecular approach. Using Density Functional Theory (DFT) calculations, complemented by with FT-IR and <sup>1</sup>H NMR spectroscopy, we characterize the hydrogen-bonding interactions between VOCs molecules and phenolic monomers. FT-IR and NMR analyses corroborate these predictions through red-shifted bands and reduced absorption intensities indicative of WPn…VOCs association. Our findings reveal that the formation of stable WPn…VOCs complexes significantly restricts VOCs mobility at the molecular scale. This molecular stabilization offers a promising strategy for designing next-generation asphalt binders with reduced environmental impact and enhanced potential for long-term durability.</p>

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A mechanistic study of hydrogen-bonding interactions between phenolic bio-oil constituents and VOCs: implications for emission mitigation in asphalt binders

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月8日

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  • Mohammad Almasi,
  • Razieh Sadat Neyband

摘要

Asphalt pavements are a significant yet often overlooked source of volatile organic compounds (VOCs), whose continuous emission accelerates binder aging and contributes to air pollution. This study investigates the mechanistic role of phenol-rich bio-oils produced from wood pellets (WP) in a mechanistic basis for potential mitigation VOCs emission through a fundamental molecular approach. Using Density Functional Theory (DFT) calculations, complemented by with FT-IR and 1H NMR spectroscopy, we characterize the hydrogen-bonding interactions between VOCs molecules and phenolic monomers. FT-IR and NMR analyses corroborate these predictions through red-shifted bands and reduced absorption intensities indicative of WPn…VOCs association. Our findings reveal that the formation of stable WPn…VOCs complexes significantly restricts VOCs mobility at the molecular scale. This molecular stabilization offers a promising strategy for designing next-generation asphalt binders with reduced environmental impact and enhanced potential for long-term durability.