Mechanism of asphaltene disaggregation by alkylated treatment was revealed experimentally and theoretically. Significant increases both in inter-sheet distance and critical aggregation concentration were clearly observed after alkylation reaction of asphaltenes, indicating that alkylated treatment could well disaggregate asphaltenes and retard them reaggregating, further confirmed by molecular dynamics (MD) simulations. MD results indicate that grafting side-chains with moderate chain lengths, introducing isoalkyl side-chains with larger steric hindrance, or increasing the number of grafted side-chains, is more readily to achieve better disaggregation effect on asphaltene aggregate. Furthermore, a series of non-covalent interactions (NCIs) analyses was performed to elucidate diverse driving forces for disaggregating asphaltenes. Especially via the van der Waals potential analysis, newly developed in recent years, it was found that aside from enhancing exchange-repulsion, the introduction of side-chains brings additional dispersion attraction orthogonal to π-π stacking, thus disrupting the regularity of accumulation of asphaltenes; moreover, through averaged reduced density gradient (aRDG) analysis and adjuvant MD simulations, the role of solvents in affecting the disaggregation behavior was elucidated. This research provides an effective method to disaggregate asphaltenes and contributes to solving the problems caused by asphaltenes aggregation.

通过实验和理论揭示了烷基化处理沥青质解聚的机理。沥青质烷基化反应后，层间距离和临界聚集浓度均显着增加，表明烷基化处理可以很好地解聚沥青质并阻止其重新聚集，分子动力学（MD）模拟进一步证实了这一点。MD结果表明，接枝中等链长的侧链​​、引入空间位阻较大的异烷基侧链或增加接枝侧链的数量，更容易对沥青质集料实现更好的解聚效果。此外，还进行了一系列非共价相互作用 (NCI) 分析，以阐明分解沥青质的不同驱动力。特别是通过近年来新发展的范德华势分析发现，侧链的引入除了增强交换排斥外，还带来了额外的与π-π堆积正交的色散吸引力，从而破坏了积累的规律性。沥青质；此外，通过平均减少密度梯度 (aRDG) 分析和佐剂 MD 模拟，阐明了溶剂在影响解聚行为中的作用。该研究为沥青质的解聚提供了一种有效的方法，有助于解决沥青质聚集引起的问题。从而破坏沥青质积累的规律；此外，通过平均降低密度梯度 (aRDG) 分析和佐剂 MD 模拟，阐明了溶剂在影响解聚行为中的作用。该研究为沥青质的解聚提供了一种有效的方法，有助于解决沥青质聚集引起的问题。从而破坏沥青质积累的规律；此外，通过平均减少密度梯度 (aRDG) 分析和佐剂 MD 模拟，阐明了溶剂在影响解聚行为中的作用。该研究为沥青质的解聚提供了一种有效的方法，有助于解决沥青质聚集引起的问题。