Abstract The objectives of this study include the development of an environmentally friendly anti-stripping agent for asphalt, and prediction and evaluation of the improvement effect of this agent on the cohesive and adhesive properties of an asphalt mixture based on molecular dynamics simulation. Bis(2-hydroxyethyl) terephthalate (BHET), achieved through the depolymerization of main urban waste (polyethylene terephthalate (PET)), was blended with asphalt to build an asphalt/BHET model for the first time. Moreover, a representative acidic aggregate (granite) was adopted to construct an asphalt-aggregate interface model. Based on a reasonable model, the cohesive energy density (CED) was adopted to predict the cohesion property of asphalt binder, and the work of adhesion was used to evaluate the effect of BHET on the adhesive properties of the interface. At the same time, the energy ratio value was used to evaluate the moisture damage resistance of the asphalt mixture. The simulation result showed that BHET increased the CED of the asphalt binder because of the similar molecular structure of the two materials, and also due to the formation of some hydrogen bonds. The strongly polar BHET formed a stronger bond with granite than with asphalt and improved the adhesive performance of the interface by 29%. Moreover, moisture damage resistance of the asphalt mixture enhanced by 42% because addition of BHET resulted in the increase in the hydrophobic properties of the asphalt binder and also the bond energy between the asphalt and granite increased. Most simulation results agree well with experimental data reported in previous studies.

中文翻译：

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对苯二甲酸双（2-羟乙基）酯改善沥青-集料界面粘结性能的分子动力学研究

摘要 本研究的目的包括开发一种环保型沥青抗剥落剂，并基于分子动力学模拟预测和评价该剂对沥青混合料内聚力和粘附性能的改善效果。通过将主要城市垃圾（聚对苯二甲酸乙二醇酯（PET））解聚得到的对苯二甲酸双（2-羟乙基）酯（BHET）与沥青混合，首次构建了沥青/BHET模型。此外，采用具有代表性的酸性骨料（花岗岩）构建沥青-骨料界面模型。基于合理的模型，采用内聚能密度（CED）预测沥青结合料的内聚性能，粘附功用于评估BHET对界面粘附性能的影响。同时，利用能量比值来评价沥青混合料的抗湿损性能。模拟结果表明，由于两种材料的分子结构相似，并且由于形成了一些氢键，BHET提高了沥青结合料的CED。强极性 BHET 与花岗岩的结合比与沥青更强，界面的粘合性能提高了 29%。此外，由于BHET的加入使沥青结合料的疏水性能增加，沥青与花岗岩之间的结合能增加，沥青混合料的抗湿损性能提高了42%。