New insights into perfluorinated sulfonic-acid ionomers

A Kusoglu, AZ Weber - Chemical reviews, 2017 - ACS Publications
In this comprehensive review, recent progress and developments on perfluorinated sulfonic-
acid (PFSA) membranes have been summarized on many key topics. Although quite well …

Design and properties of functional hybrid organic–inorganic membranes for fuel cells

C Laberty-Robert, K Valle, F Pereira… - Chemical Society …, 2011 - pubs.rsc.org
This critical review presents a discussion on the major advances in the field of organic–
inorganic hybrid membranes for fuel cells application. The hybrid organic–inorganic …

Proton solvation and transport in hydrated nafion

S Feng, GA Voth - The Journal of Physical Chemistry B, 2011 - ACS Publications
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 …

Origins of water state and ionic cluster morphology for high proton conductivity of short side-chain perfluorinated sulfonic acid membranes

P Guan, J Lei, X Liu, K Xu, S Pei, H Ding… - Chemistry of …, 2022 - ACS Publications
The property of perfluorinated sulfonic acid (PFSA) membranes depends not only on the ion
exchange capacity (IEC), but also on the chemical structure of the functional side-chain and …

The evolution of hydrogen bond network in nafion via molecular dynamics simulation

R Cui, S Li, C Yu, Y Zhou - Macromolecules, 2023 - ACS Publications
The hydrogen bond network (HBN) is of primary importance to the proton transport in Nafion.
However, the evolution of the HBN in Nafion with water content and the underlying …

Effect of bound state of water on hydronium ion mobility in hydrated Nafion using molecular dynamics simulations

T Mabuchi, T Tokumasu - The Journal of chemical physics, 2014 - pubs.aip.org
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 …

Relationship between proton transport and morphology of perfluorosulfonic acid membranes: A reactive molecular dynamics approach

T Mabuchi, T Tokumasu - The Journal of Physical Chemistry B, 2018 - ACS Publications
A reactive molecular dynamics simulation has been performed for the characterization of the
relationship between proton transport and water clustering in polymer electrolyte …

Effect of cations (Na+, Co2+, Fe3+) contamination in Nafion membrane: A molecular simulations study

R Cui, Z Zhang, Y Wang, F Liu, H Wang, C Bi… - International Journal of …, 2024 - Elsevier
The cation contamination is an important reason for the degradation of performance and
durability of Nafion membrane, but the contamination mechanism for cations with different …

Proton transport mechanism of perfluorosulfonic acid membranes

J Savage, YLS Tse, GA Voth - The Journal of Physical Chemistry …, 2014 - ACS Publications
An understanding of proton transport within perfluorosulfonic acid (PFSA) membranes is
crucial to improve the efficiency of proton exchange membrane fuel cells. Using reactive …

Morphology and ion diffusion in PEDOT: Tos. A coarse grained molecular dynamics simulation

M Modarresi, JF Franco-Gonzalez… - Physical Chemistry …, 2018 - pubs.rsc.org
A Martini coarse-grained Molecular Dynamics (MD) model for the doped conducting polymer
poly (3, 4-ethylenedioxythiophene)(PEDOT) is developed. The morphology of PEDOT: Tos …