This paper serves as a molecular dynamics (MD) study on the desulfurization of diesel oil model using magnetic ionic liquids (MILs). In this regard, three different MILs, namely, [emim][FeCl₄], [bmim][FeCl₄] and [hmim][FeCl₄] have been used to remove the dibenzothiophene (DBT) from n-dodecane as diesel oil model. The effects of alkyl chain length of cation in MIL, temperature, initial sulfur content and mass ratio of MIL to diesel oil on two vital parameters of desulfurization process i.e. percentage of S-removal and Nernst partition coefficient (K_N) were investigated. These two parameters were calculated based on the method proposed by Feng and Mi (Ind. Eng. Chem. Res. 2014, 53, 20234-20240), in which they used the radial distribution function (RDF) plots obtained by Conductor-like Screening Model for Real Solvents (COSMO-RS) to evaluate the desulfurization of fuel oil, quantitatively. Our results showed that the [bmim][FeCl₄] has the highest DBT-philisity and its S-removal efficiency increases with increasing temperature and the concentration of the MIL. Furthermore, from the investigation of the initial sulfur content in diesel oil model it is concluded that the MIL can be a good extractor for oil refinery applications with a wide range of sulfur content in diesel oil. The results of RDF and combined distribution function (CDF) plots and also Voronoi tessellation analysis showed that the DBT molecules are adsorbed mainly by the MIL molecules compared with the n-dodecane which leads to DBT-removal. Also, it is found that the DBT molecules interact with the cation of MIL more than its anion. The results of domain analysis showed that the n-dodecane subset is stiffer than the MIL and DBT subsets. Altogether, the Fe-containing MILs can be a good sulfur extractor with high S-removal efficiency, lower toxicity than common volatile organic solvents, and low cost compared to the other common methods such as hydrodesulfurization (HDS), for future oil refinery applications.

本文作为使用磁性离子液体 (MIL) 的柴油脱硫模型的分子动力学 (MD) 研究。在这方面，三种不同的 MIL，即 [emim][FeCl ₄ ]、[bmim][FeCl ₄ ] 和 [hmim][FeCl ₄ ] 已被用于从作为柴油的正十二烷中去除二苯并噻吩 (DBT)模型。MIL中阳离子的烷基链长、温度、初始硫含量和MIL与柴油的质量比对脱硫过程的两个重要参数即脱硫率和能斯特分配系数( K _N)的影响) 进行了调查。这两个参数是根据 Feng 和 Mi (Ind. Eng. Chem. Res. 2014, 53, 20234-20240) 提出的方法计算的，其中他们使用了Conductor-like Screening 获得的径向分布函数（RDF）图用于定量评估燃料油脱硫的真实溶剂模型 (COSMO-RS)。我们的结果表明 [bmim][FeCl ₄] 具有最高的 DBT 亲和性，其 S 去除效率随着温度和 MIL 浓度的增加而增加。此外，从柴油模型中初始硫含量的研究得出的结论是，MIL 可以成为炼油厂应用的良好提取器，适用于柴油中的各种硫含量。RDF 和组合分布函数 (CDF) 图以及 Voronoi 镶嵌分析的结果表明，与导致 DBT 去除的正十二烷相比，DBT 分子主要被 MIL 分子吸附。此外，还发现 DBT 分子与 MIL 的阳离子相互作用多于其阴离子。域分析结果表明，正十二烷子集比 MIL 和 DBT 子集更硬。共，