In this comprehensive review, recent progress and developments on perfluorinated sulfonic-
acid (PFSA) membranes have been summarized on many key topics. Although quite well …

The history of the Monte Carlo for complex chemical systems Towhee open source Monte
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …

Chemical degradation of perfluorosulfonic acid (PFSA) membrane is one of the most serious
problems for stable and long-term operations of the polymer electrolyte fuel cell (PEFC). The …

We performed all-atom molecular dynamics simulations on poly (ethylene glycol)(PEG)
hydrogels to microscopically confirm the recently discovered “negative energetic …

Molecular dynamics simulations are performed to investigate the nucleation and growth of
cavities in a hydrated Nafion membrane under mechanical deformation. The simulation …

Atomistic molecular dynamics simulations are reported over a wide range of water contents
and temperatures to obtain a better understanding of the structural and transport aspects of …

The design of polymer electrolyte membranes with controlled water uptake is of high
importance for high-performance fuel cells, because the water content of the membranes …

We use molecular dynamics to predict the ionic conductivities of lithiated Nafion
perfluorinated ionomeric membranes swelled in dimethyl sulfoxide (DMSO) and acetonitrile …

One-and two-stage free energy methods are common approaches for calculating the
chemical potential from a molecular dynamics or Monte Carlo molecular simulation …

Molecular-dynamics simulations were used to study the structure of water clusters in
different perfluorinated ionomers. The ionomers included in this work were Perfluorosulfonic …