The solvation and transport properties of the sulfonate− hydronium ion pair have been
studied in hydrated Nafion through molecular dynamics simulation. Explicit proton and …

Solvation properties of the hydrated excess proton are studied in a hydrophilic pocket of
Nafion 117 through a series of molecular dynamics simulations. The multistate empirical …

Molecular simulation studies of the microstructure and of the proton transport properties of
phosphoric acid solvated Nafion membrane are carried out. The ab initio calculations show …

Classical molecular dynamics (MD) simulations were performed to determine the hydrated
morphology and hydronium ion diffusion coefficients in two different perfluorosulfonic acid …

Proton transfer and local structures in 3M (EW 825) and Nafion (EW 890) membranes are
investigated in this study by both standard nonreactive molecular dynamics and the self …

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 …

We present the results of the atomistic molecular dynamics modeling of different protonation
states of Nafion at varying hydration levels. Previous experiments have shown that the …

An explanation for the superior proton conductivity of low equivalent weight (EW) short-side-
chain (SSC) perfluorosulfonic acid membranes is pursued through the determination of …

We present a detailed analysis of the nanostructure of the short side chain (SSC)
perfluorosulfonic acid membrane and its effect on H2O clustering, H3O+ and H2O diffusion …

Proton solvation properties and transport mechanisms have been studied in hydrated Nafion
using the self-consistent multistate empirical valence bond (SCI-MS-EVB) method that …