Toward Sustainable Non‐Emitting Asphalts: Understanding Diffusion–Adsorption Mechanisms of Hazardous Organic Compounds

• DOI: 10.1002/adsu.202400868
• Publication Date: 2025-01-16T19:09:47Z
• Authors: Mingjun Hu; Lei Lyu; Farideh Pahlavan; Peixuan Han; Daquan Sun; Elham H. Fini

Abstract Advancing sustainable materials requires addressing their environmental impacts, particularly emissions. This study contributes to the development of sustainable, non‐emitting asphalt by providing a detailed understanding diffusion and adsorption behaviors hazardous organic compounds (HOCs) emitted from asphalt. Using molecular simulations quantum analysis, it is investigated how characteristics sulfur‐ oxygen‐containing HOCs change as aging progresses in The results show that oxidation reduces rate increases energy. Dispersion forces electrostatic attractions are key mechanisms stabilizing within matrix. As progresses, hydrogen bonding polar interactions between asphaltenes highly become dominant. Among components, asphaltenes, followed resins, have most significant impact on HOC binding. Additionally, non‐aromatic exhibit higher rates than aromatic HOCs. These findings provide crucial insights into emission over its service life offer guidance for designing future, emission‐free asphalts. By reducing harmful emissions, this research pollution control, improved air quality, broader goal pavement development.