The separation of aromatics from fluid catalytic cracking (FCC) diesel is of great significance for environmental protection. The extraction ability of 1-methyl-2-pyrrolidinone (NMP), sulfolane (SUL), and 4-formylmorpholine (NFM) were studied by the liquid-liquid equilibrium (LLE) experimental, and the corresponding LLE data of NMP/SUL/NFM + 1-methylnaphthalene + dodecane systems were obtained. The calculated distribution coefficients and separation factors showed that the solubility of 1-methylnaphthalene was the highest in NMP and the selectivity of SUL to 1-methylnaphthalene was the strongest. The effects of solvent structures were investigated by a combination of experiments and quantum chemical calculations. The 1-methylnaphthalene is more soluble in solvents with planar molecular structure because the steric hindrance between the two molecules is smaller, and the group with more electronegative has higher selectivity for 1-methylnaphthalene. Moreover, the reduced density gradient (RDG) and atoms in molecules (AIM) analyzed found that the main extraction mechanism of the three solvents was van der Waals (VDW) and weak hydrogen bond, in which VDW was dominant. Finally, the binary interaction parameters of NRTL and UNIQUAC models were obtained, which make up for the blank in Aspen simulation for the separation of FCC diesel by organic solvents.

从流化催化裂化（FCC）柴油中分离芳烃对环境保护具有重要意义。通过液-液平衡(LLE)实验研究了1-甲基-2-吡咯烷酮(NMP)、环丁砜(SUL)和4-甲酰基吗啉(NFM)的提取能力，NMP/SUL/获得了 NFM + 1-甲基萘 + 十二烷系统。计算的分配系数和分离因子表明，1-甲基萘在NMP中的溶解度最高，SUL对1-甲基萘的选择性最强。通过实验和量子化学计算的结合研究了溶剂结构的影响。1-甲基萘更易溶于具有平面分子结构的溶剂，因为两个分子之间的空间位阻较小，并且具有更多电负性的基团对1-甲基萘具有更高的选择性。此外，通过降低密度梯度（RDG）和分子中原子数（AIM）分析发现，三种溶剂的主要萃取机制是范德华力（VDW）和弱氢键，其中VDW占主导地位。最后，得到了NRTL和UNIQUAC模型的二元相互作用参数，弥补了Aspen模拟中有机溶剂分离FCC柴油的空白。降低密度梯度（RDG）和分子中原子数（AIM）分析发现，三种溶剂的主要萃取机理是范德华力（VDW）和弱氢键，其中VDW占主导地位。最后，得到了NRTL和UNIQUAC模型的二元相互作用参数，弥补了Aspen模拟中有机溶剂分离FCC柴油的空白。降低密度梯度（RDG）和分子中原子数（AIM）分析发现，三种溶剂的主要萃取机理是范德华力（VDW）和弱氢键，其中VDW占主导地位。最后，得到了NRTL和UNIQUAC模型的二元相互作用参数，弥补了Aspen模拟中有机溶剂分离FCC柴油的空白。