Large-Scale Molecular Dynamics of Anion-Exchange Membranes: Molecular Structure of QPAF-4 and Water Transport.

ABSTRACT: Understanding the molecular structure and water transport behavior in anion-exchange membranes (AEMs) is essential for advancing efficient and cost-effective alkaline fuel cells. In this study, large-scale all-atom molecular dynamics simulations of QPAF-4, a promising AEM material, were performed at multiple water uptakes (λ = 2, 3, 6, and 13). The simulated systems comprised approximately 1.4 to 2.1 million atoms and spanned approximately 26 nm, thus enabling direct comparison with both wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS) experiments. The simulations successfully reproduced experimentally observed structure factors, accurately capturing microphase-separated morphologies at the mesoscale (~8 nm). Decomposition of the SAXS profile into atom pair

SUBMITTER: Nagai T 

PROVIDER: S-EPMC12471824 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature