Self-aggregated quaternary ammonium polysulfone (aQAPS) is a highperformance alkaline polymer electrolyte that has been applied in alkaline polymer electrolyte fuel cells (APEFCs). For a long time, N,N-dimethyl formamide (DMF) has been considered the best solvent to dissolve aQAPS, but the high boiling point of DMF makes it hard to remove from the electrodes, which potentially poisons the electrocatalysts. Our recent experiments have shown that although aQAPS is unable to dissolve in ethanol, npropanol, or water, it can dissolve in the mixture of these alcohols and water. This peculiar dissolution behavior significantly facilitates the fabrication of the membrane electrode assembly (MEA) for APEFCs, even though it has not been understood. In this work, atomistic molecular dynamics (MD) simulations were employed to study the dissolution behavior of aQAPS in different solvents, including water, methanol, ethanol, n-propanol, DMF, and the mixture of these non-aqueous solvents and water. The conformation of the aQAPS chain in pure solvents agreed well with the dissolution behavior observed in the experiments, even though in the water-containing mixed solvents, the aQAPS chain tended to be in a more contracted state. The simulations further revealed that the water component in the mixed solvents played dual roles. On one hand, the hydrocarbon chain of aQAPS was compressed to a contracted state upon the addition of water, because of the hydrophobic effect. On the other hand, water can drive the dissociation of the counterion (Cl-), which led to an enhancement in the solute-solvent interaction energy and thus facilitated the dissolution of aQAPS. In most mixed solvents, the compensation of these two interactions resulted in a general increase in the total solute-solvent interaction energy; therefore, the addition of water was energetically favorable for the dissolution of aQAPS. This study not only furthers our fundamental understanding of the dissolution behavior of polyelectrolytes but also is technologically significant for the development of better APEFCs.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.