废弃PET塑料与生物油的微波辅助功能化：通过分子模拟和实验分析提高与沥青的相容性

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel Pub Date : 2025-06-11 DOI:10.1016/j.fuel.2025.135969

Mingjun Hu , Kai Zhu , Qihan Zhang , Guoqiang Sun , Arpatjiang Abudurahman

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引用次数: 0

摘要

随着资源回收利用需求的不断提高，废旧PET塑料的大量堆积已成为严重的环境负担。但其极性高，与沥青相容性差，限制了其在沥青材料中的可持续应用。为了解决这一问题，本研究采用微波技术和生物油对PET塑料进行解聚和表面功能化，从而提高其与沥青的相容性。通过量子化学模拟研究了生物油对PET塑料的功能化机理。在分子动力学模拟的基础上，通过溶解度参数、结合能参数和动力学参数考察了微波处理下PET塑料的解聚行为以及PET塑料与沥青相互作用的变化。最后，通过流变学试验和荧光显微镜分析了微波功能化PET塑料与沥青的相容性增强效果。结果表明，微波辐照可降低PET塑料的聚合度，而生物油分子可与微波解聚PET产物发生功能接枝反应。分子模拟结果表明，微波处理后PET塑料的分子量减小，聚集减少，分子扩散速率增加，与沥青的相容性明显改善。此外，用生物油改性的PET塑料具有显著的极性降低，与沥青具有最佳的相容性。实验研究证实了分子模拟的结果。随着微波辐射强度的增大和辐射时间的延长，PET塑料的解聚和生物油的功能化改性效果显著增强。因此，PET改性沥青的贮存稳定性和均匀性得到了显著改善。

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Microwave-assisted functionalization of waste PET plastic with bio-oil: Enhancing compatibility with asphalt through molecular simulation and experimental analysis

With the increasing demand for resource recycling, the massive accumulation of waste polyethylene terephthalate (PET) plastic has become a significant environmental burden. However, its high polarity and poor compatibility with asphalt limit its sustainable application in asphalt materials. To address this issue, this study employs microwave technology and bio-oil to depolymerize and surface-functionalize PET plastic, thereby enhancing its compatibility with asphalt. The quantum chemical simulation was conducted to investigate the functionalization mechanism of PET plastic by bio-oil. Then, based on molecular dynamics simulations, the depolymerization behavior of PET plastic and the interaction changes between PET plastic and asphalt under microwave treatment were examined using solubility parameters, binding energy, and dynamic parameters. Finally, the compatibility enhancement effect of microwave-functionalized PET plastic with asphalt was analyzed through rheological tests and fluorescence microscopy. The results indicate that microwave irradiation can degrade the polymerization degree of PET plastic, while bio-oil molecules can undergo functional grafting reactions with the microwave-depolymerized PET products. Molecular simulation results reveal that after microwave treatment, the molecular weight of PET plastic decreases, its aggregation reduces, and its molecular diffusion rate increases, leading to significantly improved compatibility with asphalt. Furthermore, PET plastic modified with bio-oil exhibits a substantial reduction in polarity, achieving the best compatibility with asphalt. Experimental studies confirm the molecular simulation findings. With increasing microwave radiation intensity and prolonged radiation time, the depolymerization of PET plastic and the functionalization modification effect of bio-oil are significantly enhanced. Consequently, the storage stability and uniformity of PET modified asphalt are remarkably improved.

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来源期刊

Fuel 工程技术-工程：化工

CiteScore

12.80

自引率

20.30%

发文量

3506

审稿时长

64 days

期刊介绍： The exploration of energy sources remains a critical matter of study. For the past nine decades, fuel has consistently held the forefront in primary research efforts within the field of energy science. This area of investigation encompasses a wide range of subjects, with a particular emphasis on emerging concerns like environmental factors and pollution.