For the first time, we report the effects of elevated temperatures, from 80 to 100° C, on the
changes in the states of water and ion–water channels and their correlation with the proton …

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 …

Investigating the dehydration process of a Nafion membrane helps to understand the
mechanism of the decrease in its proton conductivity under high-temperature and low …

We studied the effect of polar/nonpolar sequences on the structure and water transport of
Nafion 117 with 20 wt.% water by molecular dynamics (MD) simulations. Although the …

We explore the initial driving force for proton transfer in Nafion using ab initio density
functional calculations. We confirm that the direct and indirect proton transfer mechanisms …

Using molecular simulations and a bimodal-domain network, the role of water state on
Nafion water uptake and water and proton transport is investigated. Although the smaller …

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 …

Nafion, the most popular cation exchange membrane, was cast while charged in an electric
field to enhance the proton conductivity of the membrane. This electrically modified Nafion …

The effects of water content on water transport and electro-osmosis in a representative
polymer electrolyte membrane, Nafion, are investigated in detail by means of first-principles …

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 …