Although ionic liquids (ILs) have been widely explored as solvents for extractive desulfurization (EDS) of fuel oils, systematic studying of the optimal design of ILs for this process is still scarce. The UNIFAC-IL model is extended first to describe the EDS system based on exhaustive experimental data. Then, based on the obtained UNIFAC-IL model and group contribution models for predicting the melting point and viscosity of ILs, a mixed-integer nonlinear programming (MINLP) problem is formulated for the purpose of computer-aided ionic liquid design (CAILD). The MINLP problem is solved to optimize the liquid-liquid extraction performance of ILs in a given multicomponent model EDS system, under consideration of constraints regarding the IL structure, thermodynamic and physical properties. The top five IL candidates preidentified from CAILD are further evaluated by means of process simulation using ASPEN Plus. Thereby, [C₅MPy][C(CN)₃] is identified as the most suitable solvent for EDS. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译：

---

离子液体作为萃取脱硫溶剂的计算机辅助设计

尽管离子液体（ILs）已被广泛用作燃料油萃取脱硫（EDS）的溶剂，但对于该过程的ILs最佳设计的系统研究仍然很少。首先扩展UNIFAC-IL模型，以基于详尽的实验数据来描述EDS系统。然后，基于获得的UNIFAC-IL模型和预测IL熔点和粘度的基团贡献模型，为计算机辅助离子液体设计（CAILD）的目的，提出了混合整数非线性规划（MINLP）问题。考虑到有关IL结构，热力学和物理特性的限制，解决了MINLP问题，以优化给定多组分模型EDS系统中IL的液-液萃取性能。通过使用ASPEN Plus进行过程仿真，可以进一步评估从CAILD预先确定的前五名IL候选者。因此，[C₅ MPy] [C（CN）₃ ]被确定为EDS最合适的溶剂。©2017美国化学工程师学会AIChE J，2017