Computer-aided design of ionic liquids as solvent for extractive desulfurization process
Computer-aided design of ionic liquids as solvent for extractive desulfurization process
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萃取脱硫工艺溶剂离子液体的计算机辅助设计
DOI：
10.1002/aic.15994
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发表时间：
--
期刊：
影响因子：
3.7
通讯作者：
Kai Sundmacher
中科院分区：
文献类型：
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作者：
Zhen Song;Chenyue Zhang;Zhiwen Qi;Teng Zhou;Kai Sundmacher
虽然离子液体作为燃料油萃取脱硫的溶剂已经得到了广泛的研究，但对用于该过程的离子液体的优化设计的系统研究仍然很少。首先，扩展的EQUAC-IL模型描述的EDS系统的基础上详尽的实验数据。然后，基于所得到的预测离子液体熔点和粘度的MPERAC-IL模型和基团贡献模型，建立了用于计算机辅助离子液体设计（CAILD）的混合整数非线性规划（MINLP）问题。MINLP问题的解决，以优化液-液萃取性能的离子液体在一个给定的多组分模型EDS系统，考虑有关的离子液体的结构，热力学和物理性质的约束条件下。前五名IL候选人预先确定的CAILD的进一步评估，通过使用白杨Plus的过程模拟。因此，[C5 MPy][C（CN）3]被确定为最适合EDS的溶剂。© 2017美国化学工程师学会AIChE J，2017
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