Science‐guided data analytics for selecting ionic liquid solvents for aromatic extraction

Abstract

Ionic liquids (ILs) are promising solvents for the aromatic extraction process. An attractive characteristic is the existence of hundreds of ILs that exhibit different properties. To identify key properties of IL solvents for an energy-optimum aromatic extraction, we use process simulation to generate the process datasets for multivariate data analytics with partial least squares, and use science-guided fundamentals to develop an IL heat load variable (HLV). We consider 16 well-studied ILs and correlate process steam duty and process variables affecting equipment size to the HLV for ethylene cracker feeds of low aromatic content. For such feeds in an IL aromatic extraction process, 11 of 16 ILs show energy advantage compared with sulfolane solvent with the lowest energy IL process requiring 57% of total energy required for an equivalent sulfolane process. Our results facilitate the IL solvent selection for pilot tests and subsequent commercialization of an IL aromatic extraction process.

A synergistic ‘push and pull’ ionic liquid biphasic system for enhanced extraction separation of cholic acid and deoxycholic acid

“…To address such a long-standing separation challenge, ionic liquids (ILs) have attracted considerable interest over the past decade as designer solvents for liquid-liquid extraction. 1,[16][17][18][19][20] The tunable nature of ILs based on the nearly limitless possible combination of anions and cations provides precise control over the type and strength of intermolecular interactions with solutes. [21][22][23][24] This has enabled selective extraction of target compounds from mixtures of closely related derivatives and analogues.…”

Enhancing aromatics extraction by double salt ionic liquids: Rational screening‐validation and mechanistic insights

“…Therefore, several works have proposed computational screening and design methods to guide the identification of promising IL solvents toward various processes. [13][14][15][16] Nevertheless, in many cases, it is still a great challenge to select a satisfying IL as very few ILs can meet different property constraints simultaneously. For example, during the IL screening for extractive desulfurization, Song et al 17 uncovered that only 831 out of 36,260 IL candidates met the thermodynamic property requirements; if further considering physical property constraints of melting point and viscosity, only 15 IL candidates were selected.…”

“…However, given the vast chemical space of potential IL candidates, the experimental trial‐and‐error approach is clearly costly and inefficient for large‐scale IL selection. Therefore, several works have proposed computational screening and design methods to guide the identification of promising IL solvents toward various processes 13–16 . Nevertheless, in many cases, it is still a great challenge to select a satisfying IL as very few ILs can meet different property constraints simultaneously.…”

Construction of hybrid ionic liquid‐catalysts for the highly effective conversion of H2S by nitriles into thioamides

“…The mainstream strategies for H 2 S capture include amine scrubbing, adsorption, membrane separation, and so on, but they have drawbacks such as low H 2 S uptake, large solvent volatilization, high energy consumption, and complex process flow 2 . With the continuous advancement of exploration and technological updates, a large number of alternative media for traditional absorbents, such as ionic liquids (ILs), deep eutectic solvents (DESs), porous materials, and so on, have emerged 3,4 . As state‐of‐the‐art green solvents, ILs play important roles in the capture of H 2 S thanks to their chemical designability, being adjustable, and low volatility, as well as good affinity for acidic gases.…”

“…advancement of exploration and technological updates, a large number of alternative media for traditional absorbents, such as ionic liquids (ILs), deep eutectic solvents (DESs), porous materials, and so on, have emerged. 3,4 As state-of-the-art green solvents, ILs play important roles in the capture of H 2 S thanks to their chemical designability, being adjustable, and low volatility, as well as good affinity for acidic gases.…”