OH− and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics

Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments

(2020) Tamar Zelovich et al.   Journal of Physical Chemistry Letters

Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

(2019) Tamar Zelovich et al.   Journal of Physical Chemistry C

Correlated interfacial water transport and proton conductivity in perfluorosulfonic acid membranes

(2019) Xiao Ling et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

(2019) Tamar Zelovich et al.   CHEMISTRY OF MATERIALS

Bulk-like and Interfacial Water Dynamics in Nafion Fuel Cell Membranes Investigated with Ultrafast Nonlinear IR Spectroscopy

(2019) Sean A. Roget et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A review of the synthesis and characterization of anion exchange membranes

(2018) Kimberly F. L. Hagesteijn et al.   JOURNAL OF MATERIALS SCIENCE

Steady state and transient simulation of anion exchange membrane fuel cells

(2018) Dario R. Dekel et al.   JOURNAL OF POWER SOURCES

Anion exchange membrane fuel cells: Current status and remaining challenges

(2018) Shimshon Gottesfeld et al.   JOURNAL OF POWER SOURCES

Review of cell performance in anion exchange membrane fuel cells

(2018) Dario R. Dekel   JOURNAL OF POWER SOURCES

Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport

(2018) Edward B. Trigg et al.   NATURE MATERIALS

Impact of Nano- and Mesoscales on Macroscopic Cation Conductivity in Perfluorinated-Sulfonic-Acid Membranes

(2017) Andrew R. Crothers et al.   Journal of Physical Chemistry C

Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

(2017) Fatemeh Sepehr et al.   MACROMOLECULES

Primary hydration and proton transfer of electrolyte acids: An ab initio study

(2017) Fatemeh Sepehr et al.   SOLID STATE IONICS

Highly active nanostructured palladium-ceria electrocatalysts for the hydrogen oxidation reaction in alkaline medium

(2017) Hamish A. Miller et al.   Nano Energy

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies

(2016) John Savage et al.   Journal of Physical Chemistry C

Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation

(2016) Ning Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Propensity of Hydrated Excess Protons and Hydroxide Anions for the Air–Water Interface

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of Substrate and Processing on Confinement of Nafion Thin Films

(2014) Ahmet Kusoglu et al.   ADVANCED FUNCTIONAL MATERIALS

Alkaline Stability of Quaternary Ammonium Cations for Alkaline Fuel Cell Membranes and Ionic Liquids

(2014) M. G. Marino et al.   ChemSusChem

Anion-exchange membranes in electrochemical energy systems

(2014) John R. Varcoe et al.   Energy & Environmental Science

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

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

Molecular Dynamics Simulation Study of a Polysulfone-Based Anion Exchange Membrane in Comparison with the Proton Exchange Membrane

(2014) Kyung Won Han et al.   Journal of Physical Chemistry C

Confinement-Driven Increase in Ionomer Thin-Film Modulus

(2014) Kirt A. Page et al.   NANO LETTERS

Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes

(2014) Jeffrey K. Clark II et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydration and Proton Transfer in Highly Sulfonated Poly(phenylene sulfone) Ionomers: An Ab Initio Study

(2013) Chen Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane

(2013) Ram Devanathan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Orientational Mobility of Water Molecules in Proton and Sodium Terminated Nafion Membranes

(2013) W. Ensing et al.   Journal of Physical Chemistry C

Anion exchange membranes: Current status and moving forward

(2013) Michael A. Hickner et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Self-Assembly and Transport Limitations in Confined Nafion Films

(2013) Miguel A. Modestino et al.   MACROMOLECULES

Molecular simulations on nanoconfined water molecule behaviors for nanoporous material applications

(2013) Yudan Zhu et al.   Microfluidics and Nanofluidics

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamics of hydronium and hydroxide surface solvation

(2013) Jochen S. Hub et al.   Chemical Science

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

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

Designing Advanced Alkaline Polymer Electrolytes for Fuel Cell Applications

(2011) Jing Pan et al.   ACCOUNTS OF CHEMICAL RESEARCH

On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature

(2011) Zhonghua Ma et al.   CHEMICAL PHYSICS LETTERS

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

(2011) Guillermo A. Ludueña et al.   CHEMISTRY OF MATERIALS

Anion exchange membranes for alkaline fuel cells: A review

(2011) Géraldine Merle et al.   JOURNAL OF MEMBRANE SCIENCE

Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics

(2011) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases

(2010) Mark E. Tuckerman et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study

(2010) Bradley F. Habenicht et al.   JOURNAL OF MATERIALS CHEMISTRY

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

(2010) Glen R. Jenness et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

(2010) Bradley F. Habenicht et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton Transport in Triflic Acid Hydrates Studied via Path Integral Car−Parrinello Molecular Dynamics

(2009) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

(2008) Philippe C. Aeberhard et al.   Journal of Chemical Theory and Computation