Exploring the potential energy surface of nCO2 (n = 1–5) capture by imidazole-and fluorine-based ionic liquids: A DFT study

Becerra, Mallory Alvarez; Bolaños, Daniela Ortiz; Cuellar, Jennifer; Yáñez, Osvaldo; Mejía, Sol M.

doi:10.1016/j.molliq.2022.119022

Journal of Molecular Liquids

2022

DOI: 10.1016/j.molliq.2022.119022

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Exploring the potential energy surface of nCO2 (n = 1–5) capture by imidazole-and fluorine-based ionic liquids: A DFT study

Mallory Alvarez Becerra

Daniela Ortiz Bolaños

Jennifer Cuellar

et al.

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Cited by 2 publications

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Novel Ionic Liquid/Polyetherimide Composite Membranes: The Interplay of Transport Properties and Membrane Structure

Rogalsky,

Vashchuk,

Stanovsky

et al. 2023

Preprint

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Novel composite membranes based on high-performance poly(ether imide sulfone) (XH-1015, EXTEM™ RESIN) were developed by incorporating 20–60 wt.% of hydrophobic protic ionic liquid, 2-butylaminoimidazolinium bis(trifluoromethylsulfonyl)imide ([BAIm][TFSI]). Structure-properties relationships for the membrane were investigated by using EDS, FTIR, DSC, TGA, and sessile-drop water contact angle measurements. The interaction between the carbonyl group of the imide cycle and imidazolinium cations via hydrogen bonding was evident. The introduction of 20–60 wt.% [BAIm][TFSI] at PEI matrix significantly reduces the glass transition temperature by 84–216°C, respectively, and enhances the surface's hydrophilicity. All the membranes revealed excellent thermal stability up to 400°C. The membranes were tested for their gas permeability as potential gas sensors for CO2 or membrane materials. The unusual transitions of gas permeability mechanism with increasing [BAIm][TFSI] content in the composite were discovered opening a possibility to fabricate a functionally hierarchical membrane for tunable separation of gases from complex mixtures.

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Novel Ionic Liquid/Polyetherimide Composite Membranes: The Interplay of Transport Properties and Membrane Structure

Rogalsky,

Vashchuk,

Stanovsky

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

Co2 Capture by Fluorinated-Imidazolium Based Ionic Liquids: A Multiple Minima Hypersurfaces Analysis and the Role of Intermolecular Interactions

Cuellar,

Yañez,

Mejía

2024

Preprint

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Exploring the potential energy surface of nCO2 (n = 1–5) capture by imidazole-and fluorine-based ionic liquids: A DFT study

Cited by 2 publications

References 44 publications

Novel Ionic Liquid/Polyetherimide Composite Membranes: The Interplay of Transport Properties and Membrane Structure

Novel Ionic Liquid/Polyetherimide Composite Membranes: The Interplay of Transport Properties and Membrane Structure

Co2 Capture by Fluorinated-Imidazolium Based Ionic Liquids: A Multiple Minima Hypersurfaces Analysis and the Role of Intermolecular Interactions

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