Computer‐aided design of ionic liquids as solvents for extractive desulfurization

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 d...

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Bibliographic Details
Published in:AIChE journal Vol. 64; no. 3; pp. 1013 - 1025
Main Authors: Song, Zhen, Zhang, Chenyue, Qi, Zhiwen, Zhou, Teng, Sundmacher, Kai
Format: Journal Article
Language:English
Published: New York American Institute of Chemical Engineers 01.03.2018
Subjects:
CAD
Computer aided design
Computer simulation
Design
Desulfurization
Desulfurizing
extractive desulfurization
Fuel oils
ionic liquid design
Ionic liquids
Ions
Liquid-liquid extraction
Melting point
mixed‐integer nonlinear programming
Nonlinear programming
Optimization
Physical properties
process simulation
Solvents
UNIFAC‐IL
Viscosity
ISSN:0001-1541, 1547-5905
Online Access:Get full text
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Summary: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, 64: 1013–1025, 2018
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ISSN:0001-1541
1547-5905
DOI:10.1002/aic.15994