Ionic liquids are becoming increasingly popular for practical applications such as biomass processing and lithium-ion batteries. However, identifying ionic liquids with optimal properties for specific applications by trial and error is extremely inefficient since there are a vast number of potential candidate ions. Here we combine experimental and computational techniques to determine how the interplay of fluorination, flexibility and mass affects the transport properties of ionic liquids with the popular imide anion. We observe that fluorination and flexibility have a large impact on properties such as viscosity, whereas the influence of mass is negligible. Using targeted modifications, we show that conformational flexibility provides a significant contribution to the success of fluorination as a design element. Contrary to conventional wisdom, fluorination by itself is thus not a guarantor for beneficial properties such as low viscosity.

Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids

Palumbo O.;
2022

Abstract

Ionic liquids are becoming increasingly popular for practical applications such as biomass processing and lithium-ion batteries. However, identifying ionic liquids with optimal properties for specific applications by trial and error is extremely inefficient since there are a vast number of potential candidate ions. Here we combine experimental and computational techniques to determine how the interplay of fluorination, flexibility and mass affects the transport properties of ionic liquids with the popular imide anion. We observe that fluorination and flexibility have a large impact on properties such as viscosity, whereas the influence of mass is negligible. Using targeted modifications, we show that conformational flexibility provides a significant contribution to the success of fluorination as a design element. Contrary to conventional wisdom, fluorination by itself is thus not a guarantor for beneficial properties such as low viscosity.
2022
Istituto dei Sistemi Complessi - ISC
MOLECULAR-DYNAMICS; RELAXATION DYNAMICS; CRYSTAL-STRUCTURES; DESIGNER SOLVENTS;FORCE-FIELD; TEMPERATURE; ANION; RANGE; YTTERBIUM(III); SPECTROSCOPY
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Descrizione: Flexibility is the key to tuning the transport properties of fluorinated imide-based ionic liquids
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/412615
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