Abstract
The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various solvation levels. The studied membranes Nafion, IonClad, and M3 possess the perfluorinated backbone; however, various side chains were terminated with the functional groups of distinctly different ionic strength. The paper discusses the structural features of the membrane-solvent clusters as well as an influence of the side chain nature on the dissociation of the functional groups and the binding energy of the solvent molecules. Additionally, the paper compares the obtained results for Li+-Nafion membrane in water with the results published earlier for H+ and Na+ forms.
Highlights
Ion-exchange membranes are widely used in fuel cell technology, electrodialysis, medical devices, and other variousKujawski et al [9, 10] investigated the influence of the character of the sulfonic group and size of the counter-ion on aliphatic alcohols transport across the membranes Nafion, IonClad, and PESS (based on polyethylene/poly(styrene-codivinylbenzene))
Using the quantum chemical calculations, the following data were analyzed in detail: the geometries of the membrane models and the binding energy of the solvent per solvent molecule as a function of the solvation level
The work discusses the interactions of water and methanol molecules with different cationic polymeric membranes as well as the role of the nature of the functional groups and membrane polymeric matrices on these interactions
Summary
Ion-exchange membranes are widely used in fuel cell technology, electrodialysis, medical devices, and other variousKujawski et al [9, 10] investigated the influence of the character of the sulfonic group and size of the counter-ion on aliphatic alcohols transport across the membranes Nafion, IonClad, and PESS (based on polyethylene/poly(styrene-codivinylbenzene)). The numerical calculations were carried out as a function of the number of solvent (water or methanol) molecules (X, with X = 0–10), allowing to get information regarding (i) structural properties of the Nafion, IonClad, and M3 ionexchange membranes and (ii) binding energy of the solvent molecules (water or methanol) to the functional groups in the investigated ion-exchange membranes.
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