摘要 为了揭示废食用油对沥青自愈合性能的影响机理,采用分子动力学方法研究了废食用油改性沥青的自愈合特性。构建了基质沥青和废食用油改性沥青模型,并通过能量、径向分布函数(RDF)、密度和溶解度参数对模型的合理性进行了验证。进一步,对含15 Å微裂缝的基质沥青和废食用油改性沥青自愈合模型进行了动力学计算,对比分析了两种沥青自愈合过程中的结构相态,分子相对浓度以及晶胞参数和能量的变化。同时,对沥青及其各组分分子的运动特性进行了统计分析。结果表明,自愈合过程中,范德华力驱动沥青分子的扩散,同时,沥青分子受到拉伸作用逐渐填补微裂缝;随着温度升高,基质沥青和废食用油改性沥青中的微裂缝均可以更快地被修复。但超过318 K 后,温度对沥青自愈合的促进作用不再明显。与基质沥青相比,废食用油改性沥青中的微裂缝较先消失,具有更好的自愈合效率;加入废食用油后,沥青中沥青质聚集体减小,其他组分分子有足够的扩散通道,同时,单一链状结构废食用油分子也具有较强的扩散能力,因此废食用油改性沥青的扩散能力整体强于基质沥青,也表现出更好的自愈合性能。研究成果有助于深入理解废食用油改性沥青的自愈合特性,研究方法也可以为类似研究提供参考。
Abstract: To reveal the influence mechanism of waste edible oil on the self-healing properties of asphalt, the self-healing properties of waste edible oil modified asphalt were studied by molecular dynamics method. The models of base asphalt and waste edible oil modified asphalt were constructed. The rationality of the models was verified by energy, radial distribution function (RDF), density and solubility parameters. Then the dynamics calculated were applied to both the self-healing models containing 15 Å microcrack of base asphalt and waste edible oil modified asphalt. The changes of configuration, relative concentration of the asphalt molecule, cell parameters and energy in the self-healing process for the two models were compared and analyzed. At the same time, the molecule diffusion ability of asphalt and its components were statistically analyzed. The results show that the van der Waals force drives the diffusion of asphalt molecules in the process of self-healing. At the same time, asphalt molecules are subjected to molecular tension to gradually fill the microcracks;with the increase of temperature, the microcracks of base asphalt and waste edible oil modified asphalt can be repaired faster. However, when the temperature exceeds 318 K, the promoting effect is not obvious. Compared with base asphalt, the microcrack in the self-healing model of waste edible oil modified asphalt disappear earlier, showing better self-healing efficiency. When waste edible oil is added, the asphaltene aggregate in asphalt decreases, leaving diffusion channels for other component molecules. At the same time, waste edible oil molecules with single chain structure also have a strong diffusion ability, so the overall diffusion ability of waste edible oil modified asphalt is stronger than that of base asphalt. Thus the waste edible oil modified asphalt shows better self-healing performance. The findings are helpful to deeply understand the self-healing characteristics of waste edible oil modified asphalt, and the research methods can also provide a reference for similar research.
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2023, Vol. 37 
