Computational modelling studies of the structure of perfluorosulfonic acid (PFSA) ionomer
membranes consistently exhibit a nanoscopic phase-separated morphology in which the …

Catalyst layers (CLs) are a key component of proton exchange membrane (PEM) fuel cells,
where electrochemical reactions occur. The future development of catalysts, catalyst …

Nafion polyelectrolyte is widely used in polymer electrolyte membrane fuel cells (PEMFC)
due to its high proton conductivity. The properties of hydrated Nafion are attributed to its …

We used classical molecular dynamics simulation with the DREIDING force field to
characterize the changes in the nanostructure of Nafion membrane brought about by …

Current fuel cell proton exchange membranes rely on a random network of conducting
hydrophilic domains to transport protons across the membrane. Despite extensive …

We have performed a detailed analysis of the structural properties of the sulfonate groups in
terms of isolated and overlapped solvation shells in the nanostructure of hydrated Nafion …

Atomistic molecular dynamics simulations were performed to study hydrated Nafion systems
large enough (∼ 2 million atoms,∼ 30 nm box length) to directly observe several …

A reactive molecular dynamics simulation has been performed for the characterization of the
relationship between proton transport and water clustering in polymer electrolyte …

Methods to predict the bioaccumulation potential of per-and polyfluorinated alkyl substances
(PFAS) are sorely needed, given the proliferation of these substances and lack of data on …

We investigate two types of polysulfone-based membranes (quaternary ammonium-
functionalized anion exchange membrane and sulfonated proton exchange membrane) …