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 …

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 …

A molecular dynamics simulation study of hydrated Nafion at water contents ranging from 5
to 20 wt% was performed to examine the structure and dynamics of the hydrated …

Through the use of molecular dynamics simulation, we examine the structural and transport
properties of water and hydronium ions at the interface of a Nafion polymer electrolyte …

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

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

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 …

The effects of hydration level and temperature on the nanostructure of an atomistic model of
a Nafion (DuPont) membrane and the vehicular transport of hydronium ions and water …

1H NMR spectroscopy is employed to study the long-range (diffusion) and short-range
(relaxation) motions of water in the hydrophilic channels of Nafion at different stages of …

Orientational anisotropies are calculated from molecular dynamics simulations of bulk water
and the Na+ and H+ forms of hydrated Nafion and then compared with corresponding …