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 …

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

Results from condensed phase ab initio molecular dynamics (AIMD) simulations suggest a
proton transfer reaction is facilitated by “presolvation” in which the hydronium is transiently …

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 …

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 …

Understanding the hydrated proton is a critically important problem that continues to engage
the research efforts of chemists, physicists, and biologists because of its involvement in a …

Proton solvation and proton mobility are both subjects of great interest in chemistry and
biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from …

Proton transfer reactions at the sulfonic acid groups in Nafion® were theoretically studied,
using complexes formed from triflic acid (CF3SO3H), H3O+ and H2O, as model systems …

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 …

A new multistate empirical valence bond model (MS-EVB3) is developed for proton solvation
and transport in aqueous solutions. The new model and its quantum version (qMS-EVB3) …