Molecular simulation study on the interfacial properties of recycled asphalt-aggregate at the nanoscale

doi:10.16085/j.issn.1000-6613.2024-1816

Abstract

Abstract:

The adhesion performance of recycled asphalt binder and aggregate interfaces as well as the influence mechanisms of bio-rejuvenators on aged asphalt was investigated through molecular dynamics simulations. Models of aged asphalt and asphalt rejuvenated with 2% cashew shell oil and 2% tall oil were constructed. A limestone aggregate model was further developed and direct tensile simulations were conducted to calculate the interaction energy at the asphalt-aggregate interface, characterizing the adhesion performance. Additionally, mean square displacement and relative concentration were used to explain the diffusion behavior of asphalt molecules at the interface and the improvement mechanisms of bio-rejuvenators. The results showed that cashew shell oil improved the adhesion performance by approximately 32%, primarily through π-π stacking interactions and the polarity of phenolic groups, which reduced the aggregation of aged asphalt. Tall oil enhanced adhesion by about 17%, improving the dispersion of aged asphalt molecules through the depolymerization effect of its molecular branched structure. This study innovatively combined interface tensile simulations with bio-rejuvenators, systematically revealing the influence of bio-rejuvenators on the asphalt-aggregate interface adhesion. The findings provided theoretical support for optimizing the adhesion performance at the asphalt-aggregate interface and for the application of bio-rejuvenators in asphalt, offering important guidance for cross-scale studies on asphalt-aggregate interface performance in pavement engineering.

Key words: regeneration, molecular simulation, interface, thermodynamic properties, characterization of adhesion performance, bio-rejuvenator

摘要：

通过分子动力学模拟，探讨了再生沥青与集料界面的黏附性能及生物再生剂对老化沥青的影响机制。合理构建了老化沥青以及添加2%腰果壳油、2%妥尔油两种生物再生剂后的沥青模型。进一步建立石灰岩集料模型，采用直接拉伸模拟计算了沥青-集料界面的相互作用能表征黏附性能，最后通过均方位移和相对浓度解释了沥青分子在界面的扩散行为和生物再生剂改善机制。研究结果表明，腰果壳油通过π-π堆积作用和酚基极性改善了老化沥青的聚集行为，黏附性能提高约32%；妥尔油通过其分子支链结构的解聚作用改善了老化沥青的分散性，黏附性能提高约17%。研究创新性地结合界面拉伸模拟与生物再生剂，系统揭示了生物再生剂对沥青-集料界面黏附性能的影响机制，为沥青-集料界面的黏附性能优化和生物再生剂在沥青中的应用提供了理论支持，对沥青路面中的沥青-集料界面性能表征试验的跨尺度研究具有重要的指导意义。

关键词: 再生, 分子模拟, 界面, 热力学性质, 黏附性能表征, 生物再生剂

CLC Number:

TQ05

LIU Yanyan, LI Feiquan, LIU Dong, WANG Juntao, LUO Xue. Molecular simulation study on the interfacial properties of recycled asphalt-aggregate at the nanoscale[J]. Chemical Industry and Engineering Progress, 2025, 44(8): 4302-4310.

刘燕燕, 李飞泉, 刘栋, 王俊涛, 罗雪. 纳观尺度下再生沥青-集料界面性质的分子模拟[J]. 化工进展, 2025, 44(8): 4302-4310.

Figures/Tables 5

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