Preventing asphaltene aggregation is one of the most severe technical challenges facing the oil industry in all stages, from extraction to transportation and refining. Alkylphenols are known as one of the most effective inhibitors of asphaltene aggregation, but the self-association through H-bonding, as well as the lack of proper interaction with asphaltene molecules (with low heteroatom), are the main disadvantages that limit their use. Using molecular dynamics (MD) simulations in a mixture of different asphaltene structures, the performance of 2,6-di-tert-butylnaphthalene in improving the inhibitory effect of octylphenol (as a non-ionic surfactant) is investigated. The proposed compound without heteroatoms can control the aggregation behavior of asphaltene molecules in the stacking phase and this structure is offered as an addition to alkylphenols. According to our results, based on quantum mechanical calculations, the affinity to interact and cover the aromatic cores of asphaltene molecules controls and inhibits the interactions between asphaltene molecules. Furthermore, di-tert-butylnaphthalene's side interactions with the formed nanoaggregates may intervene in the clustering phase.

防止沥青质聚集是石油工业从开采到运输和精炼各个阶段面临的最严峻的技术挑战之一。烷基酚被认为是最有效的沥青质聚集抑制剂之一，但通过氢键的自缔合以及缺乏与沥青质分子（杂原子含量低）的适当相互作用是限制其使用的主要缺点。通过在不同沥青质结构的混合物中进行分子动力学（MD）模拟，研究了2,6-二叔丁基萘改善辛基苯酚（作为非离子表面活性剂）的抑制效果的性能。所提出的不含杂原子的化合物可以控制堆积相中沥青质分子的聚集行为，并且该结构作为烷基酚的添加物提供。根据我们的结果，基于量子力学计算，相互作用和覆盖沥青质分子芳香核的亲和力控制和抑制沥青质分子之间的相互作用。此外，二叔丁基萘与形成的纳米聚集体的侧相互作用可能会干扰聚集阶段。