Although functionalization is known as a promising way to notably improve the performances of ionic liquids (ILs) in separation processes, studies thereon are mainly based on experimental trial and error while rational design of functional ILs is scarcely reported. In this work, computer-aided IL design (CAILD) and molecular dynamics (MD) simulation are combined toward rationally functionalizing ILs for the enhanced extractive desulfurization (EDS) of fuel oils. First, the UNIFAC-IL model is extended based on experimental data to specifically cover interaction parameters associated with four functional groups (i.e., hydroxyl, methoxy, vinyl, and cyanomethyl). A mixed-integer nonlinear programming problem is then formulated for the computer-aided design of functional ILs for the EDS task. Finally, MD simulations are performed to study the intermolecular interactions between the top IL candidates and model fuel oil components; compared with those for literature-reported ILs, the enhanced EDS performances of the designed functional ILs are well rationalized.

中文翻译：

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离子液体的合理功能化以增强萃取脱硫：计算机辅助溶剂设计和分子动力学模拟

尽管功能化被认为是显着改善分离过程中离子液体（IL）性能的有前途的方法，但对其功能的研究主要基于实验试验和错误，而很少报道功能性IL的合理设计。在这项工作中，计算机辅助的IL设计（CAILD）和分子动力学（MD）模拟相结合，使ILs合理地功能化，从而增强了燃油的萃取脱硫（EDS）。首先，根据实验数据扩展UNIFAC-IL模型，以专门涵盖与四个官能团（即，羟基，甲氧基，乙烯基和氰甲基）相关的相互作用参数。然后，针对用于EDS任务的功能IL的计算机辅助设计，提出了混合整数非线性规划问题。最后，进行MD模拟以研究顶级IL候选物与模型燃油成分之间的分子间相互作用；与文献报道的IL相比，设计的功能性IL的增强的EDS性能是合理的。