Simulation of Proton Transport in Proton Exchange Membranes with Reactive Molecular Dynamics

Mesoscale Study of Proton Transport in Proton Exchange Membranes: Role of Morphology

(2015) Shule Liu et al.   Journal of Physical Chemistry C

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

(2014) John Savage et al.   Journal of Physical Chemistry C

Persistent Subdiffusive Proton Transport in Perfluorosulfonic Acid Membranes

(2014) John Savage et al.   Journal of Physical Chemistry Letters

Structure and Diffusion in Cross-Linked and Sulfonated Poly(1,3-cyclohexadiene)/Polyethylene Glycol-Based Proton Exchange Membranes

(2013) Qifei Wang et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes

(2013) Ying-Lung Steve Tse et al.   Journal of Physical Chemistry C

Structure and proton transport in proton exchange membranes based on cross-linked sulfonated poly (1, 3-cyclohexadiene) with varying local acid environment

(2013) Qifei Wang et al.   POLYMER

Morphological differences in short side chain and long side chain perfluorosulfonic acid proton exchange membranes at low and high water contents

(2013) Nicholas J. Economou et al.   RSC Advances

Proton Conduction in Exchange Membranes across Multiple Length Scales

(2012) Ryan Jorn et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers

(2012) Jeffrey K. Clark et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mesoscale Simulation of Proton Transport in Proton Exchange Membranes

(2012) Ryan Jorn et al.   Journal of Physical Chemistry C

Effects of Polymer Morphology on Proton Solvation and Transport in Proton-Exchange Membranes

(2012) Shulu Feng et al.   Journal of Physical Chemistry C

Interplay between Structure and Relaxations in Perfluorosulfonic Acid Proton Conducting Membranes

(2012) Guinevere A. Giffin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic and Coarse-Grained Molecular Dynamics Simulation of a Cross-Linked Sulfonated Poly(1,3-cyclohexadiene)-Based Proton Exchange Membrane

(2012) Qifei Wang et al.   MACROMOLECULES

Molecular dynamics simulations of side chain pendants of perfluorosulfonic acidpolymer electrolyte membranes

(2012) Anurag Prakash Sunda et al.   Journal of Materials Chemistry A

Highly ordered mesoporous Nafion membranes for fuel cells

(2011) Jinlin Lu et al.   CHEMICAL COMMUNICATIONS

Modeling gas permeation through membranes by kinetic Monte Carlo: Applications to H2, O2, and N2 in hydrated Nafion®

(2011) Gert Dorenbos et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation of Gas Adsorption, Diffusion, and Permeation in Hydrated Nafion Membranes

(2011) Shuai Ban et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments

(2011) Bradley F. Habenicht et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Solvation and Transport in Hydrated Nafion

(2011) Shulu Feng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward a Predictive Understanding of Water and Charge Transport in Proton Exchange Membranes

(2011) Myvizhi Esai Selvan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Diffusion and Interfacial Transport of Water in Nafion

(2011) Qiao Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive Molecular Dynamics Study of Proton Transport in Polymer Electrolyte Membranes

(2011) Myvizhi Esai Selvan et al.   Journal of Physical Chemistry C

Lamellar crystals as proton conductors to enhance the performance of proton exchange membrane for direct methanol fuel cell

(2011) Yuning Zhao et al.   JOURNAL OF POWER SOURCES

Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations

(2011) Ted H. Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of water–methanol content on the structure of Nafion in the sandwich model and solvent dynamics in nano-channels; a molecular dynamics study

(2011) Hadi Abroshan et al.   MOLECULAR PHYSICS

Proton transfer reactions and dynamics of sulfonic acid group in Nafion®

(2011) Mayuree Phonyiem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water, proton, and oxygen transport in high IEC, short side chain PFSA ionomer membranes: consequences of a frustrated network

(2011) Xiaoyan Luo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Morphology of sulfonated polyarylenethioethersulfone random copolymer series as proton exchange fuel cells membranes by small angle neutron scattering

(2011) Mitra Yoonessi et al.   POLYMER

Side-chain sulfonated random and multiblock poly(ether sulfone)s for PEM applications

(2011) Claus Vogel et al.   REACTIVE & FUNCTIONAL POLYMERS

Poroelectroelastic theory of water sorption and swelling in polymer electrolyte membranes

(2011) Michael H. Eikerling et al.   Soft Matter

A unified morphological description of Nafion membranes from SAXS and mesoscale simulations

(2011) James A. Elliott et al.   Soft Matter

An ab initio study of the primary hydration and proton transfer of CF3SO3H and CF3O(CF2)2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

(2011) Chen Wang et al.   SOLID STATE IONICS

The effect of side chain connectivity and local hydration on proton transfer in 3M perfluorosulfonic acid membranes

(2011) Jeffrey K. Clark et al.   SOLID STATE IONICS

Effects of hydration level, temperature, side chain and backbone flexibility of the polymer on the proton transfer in short-side-chain perfluorosulfonic acid membranes at low humidity conditions

(2010) Samad Ahadian et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure

(2010) Takahiro Ohkubo et al.   JOURNAL OF MOLECULAR MODELING

AnAb InitioModeling Study on a Modeled Hydrated Polymer Electrolyte Membrane, Sulfonated Polyethersulfone (SPES)

(2010) Yoong-Kee Choe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane

(2010) Ram Devanathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of cations (Na+, Ca2+, Fe3+) on the conductivity of a Nafion membrane

(2010) Kitiya Hongsirikarn et al.   JOURNAL OF POWER SOURCES

Kinetic study of Nafion degradation by Fenton reaction

(2010) Tomoko Sugawara et al.   JOURNAL OF POWER SOURCES

Performance of composite Nafion/PVA membranes for direct methanol fuel cells

(2010) Sergio Mollá et al.   JOURNAL OF POWER SOURCES

Nafion-based composite electrolytes for proton exchange membrane fuel cells operating above 120°C with titania nanoparticles and nanotubes as fillers

(2010) B.R. Matos et al.   JOURNAL OF POWER SOURCES

Molecular dynamics simulations of Krytox-Silica–Nafion composite for high temperature fuel cell electrolyte membranes

(2010) Janchai Yana et al.   POLYMER

Biaxial elastic–viscoplastic behavior of Nafion membranes

(2010) Meredith N. Silberstein et al.   POLYMER

Physical ageing and molecular mobilities of sulfonated polysulfone for proton exchange membranes

(2010) C. Lixon Buquet et al.   THERMOCHIMICA ACTA

Scanning Electrochemical Microscopy Study of H2O2 Byproduct during O2 Reduction at Pt/C-Nafion Composite Cathode

(2009) Akira Kishi et al.   Journal of Physical Chemistry C

Theoretical simulations of proton conductivity: Basic principles for improving the proton conductor

(2009) D.W.M. Hofmann et al.   JOURNAL OF POWER SOURCES

Investigation of proton diffusion in Nafion®117 membrane by electrical conductivity and NMR

(2009) Shimon Ochi et al.   SOLID STATE IONICS

Transport properties of modified Nafion membranes: Effect of zeolite and precursors

(2009) Ivan M. Krivobokov et al.   SOLID STATE IONICS

Orientational Dynamics of Water in the Nafion Polymer Electrolyte Membrane and Its Relationship to Proton Transport

(2008) Matt K. Petersen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Modeling of Proton Transport in the Short-Side-Chain Perfluorosulfonic Acid Ionomer

(2008) Iordan H. Hristov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of the Hydration and Diffusion of Protons in Perfluorosulfonic Acid Membranes with Molecular Dynamics Simulations

(2008) Shengting Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Short-side-chain proton conducting perfluorosulfonic acid ionomers: Why they perform better in PEM fuel cells

(2007) K.D. Kreuer et al.   JOURNAL OF POWER SOURCES