Effect of molecular structure of polyacrylonitrile fiber on the interfacial adhesion characteristics of modified asphalt

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL Surfaces and Interfaces Pub Date : 2024-09-04 DOI:10.1016/j.surfin.2024.105059

Wenshuo Shi , Kun Wei , Jiahao Shi , Jinle Yu , Huilong Han , Xu Guo , Tengfei Ni , Jing Tian

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Abstract

Polyacrylonitrile (PAN) fiber can significantly improve the road performance of asphalt mixtures. The adhesion properties between PAN and asphalt directly affect the structural strength, water stability, and fatigue resistance of asphalt mixtures. In this study, the unit cell model of PAN and asphalt was constructed based on molecular dynamics (MD) simulation, and the rationality of the model was verified. Then, various PAN/asphalt interface models were established. The effects of PAN molecular structure, asphalt composition, temperature, aging, water and salt erosion on the interfacial adhesion properties were studied. Finally, the reliability of the MD simulation results was verified through contact angle experiment. The results show that as the molecular mass of PAN and the content of the second monomer increase, the interfacial adhesion properties between PAN and asphalt improve. Specifically, the interfacial adhesion property between asphalt and PAN prepared with a ratio of 95 % acrylonitrile (AN) and 5 % methyl acrylate (MA) is the best. The interfacial adhesion properties between heavy components in asphalt and PAN are better than that of light components. Higher temperature leads to an increase in the interfacial energy of PAN/asphalt. The interfacial adhesion properties between aged asphalt and PAN are superior to those of unaged asphalt. The resistance of PAN/asphalt interface to salt erosion is inferior to its resistance to water damage. There is a significant linear relationship between the interface energy and the adhesion work. In this study, the effects of various factors on the adhesion properties of the PAN/asphalt interface were systematically analyzed, and the influence mechanism of the adhesion properties of the PAN/asphalt interface was revealed from the molecular scale. This article would be useful to demonstrate the utility of molecular dynamics simulations in investigating interfacial properties in composite materials and provide the atomistic understanding of the PAN/asphalt interfaces.

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聚丙烯腈纤维分子结构对改性沥青界面粘附特性的影响

聚丙烯腈（PAN）纤维能显著改善沥青混合料的路面性能。PAN 与沥青之间的粘附性能直接影响沥青混合料的结构强度、水稳定性和抗疲劳性。本研究基于分子动力学（MD）模拟构建了 PAN 与沥青的单胞模型，并验证了该模型的合理性。然后，建立了各种 PAN/ 沥青界面模型。研究了 PAN 分子结构、沥青成分、温度、老化、水和盐侵蚀对界面粘附性能的影响。最后，通过接触角实验验证了 MD 模拟结果的可靠性。结果表明，随着 PAN 分子质量和第二单体含量的增加，PAN 与沥青之间的界面粘附性能得到改善。具体来说，以 95% 的丙烯腈（AN）和 5% 的丙烯酸甲酯（MA）配比制备的 PAN 与沥青之间的界面粘附性能最好。沥青中重组分与 PAN 之间的界面粘附性能优于轻组分。温度越高，PAN/沥青的界面能越大。老化沥青与 PAN 的界面粘附性能优于未老化沥青。PAN/ 沥青界面对盐侵蚀的抵抗力不如对水破坏的抵抗力。界面能与粘附功之间存在明显的线性关系。本研究系统分析了各种因素对 PAN/ 沥青界面粘附性能的影响，从分子尺度揭示了 PAN/ 沥青界面粘附性能的影响机理。这篇文章将有助于证明分子动力学模拟在研究复合材料界面性能方面的实用性，并提供对 PAN/asphalt 界面的原子论理解。

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)