Ab initio study of cationic polymeric membranes in water and methanol

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.