Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First-Principles Study.

ABSTRACT: An atomistic level study of a single monomer of polyamine interacting with water molecules and hydroxide anions (OH^-) was carried out to investigate the role of the polyamine structure in the hydrated morphology of anion exchange membranes (AEMs) for alkaline fuel cells and its influence on ionic conductivity and chemical stability. DFT calculations were performed to find the ground state of the system, studying the interactions of the solvent species with three different regions of the polymer─the amine functional group, the backbone, and the carbonyl group. The hydrophilic/hydrophobic behavior of each segment was determined, with calculated binding energies and Bader charge analysis providing a more quantitative analysis of the interactions and activation and reaction energies

SUBMITTER: Tomasino E 

PROVIDER: S-EPMC9527750 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature