Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.

中文翻译：

---

通过分子动力学模拟研究船用低硫燃料油中各种成分的相容性

沥青质聚集和沉淀是船上使用的船用低硫燃料油的主要问题之一。许多研究研究了不同条件下沥青质的聚集行为，但在分子水平上沥青质在低硫燃料油中的聚集机制尚不清楚。在这项工作中，通过分子动力学（MD）模拟计算船用低硫燃料油中各组分的溶解度参数、分子间相互作用能和径向分布函数（RDF）曲线，以检验它们的相互相容性。模拟结果表明，树脂的溶解度参数获得最高值，接近沥青质。芳烃、十六烷和饱和烃的溶解度参数依次降低。树脂与沥青质分子之间的相互作用能高于同类分子间的相互作用能，这意味着树脂可以抑制沥青质分子的聚集。通常，将轻质馏分油组分（十六烷）添加到重质燃料油中以产生低硫油，我们的计算表明这对沥青质聚集有负面影响。具体而言，沥青质更可能自聚集，如沥青质-沥青质对径向分布函数中峰高的增加所示。本研究结果将为船用低硫燃料的生产提供理论支持。将轻质馏分油组分（十六烷）添加到重质燃料油中以产生低硫油，我们的计算表明这对沥青质聚集有负面影响。具体而言，沥青质更可能自聚集，如沥青质-沥青质对径向分布函数中峰高的增加所示。本研究结果将为船用低硫燃料的生产提供理论支持。将轻质馏分油组分（十六烷）添加到重质燃料油中以产生低硫油，我们的计算表明这对沥青质聚集有负面影响。具体而言，沥青质更可能自聚集，如沥青质-沥青质对径向分布函数中峰高的增加所示。本研究结果将为船用低硫燃料的生产提供理论支持。