Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals

(2022) Sagarmoy Mandal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Non-Monotonic Temperature Dependence of Hydroxide Ion Diffusion in Anion Exchange Membranes

(2022) Tamar Zelovich et al.   CHEMISTRY OF MATERIALS

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

(2022) Renxi Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2021) Tamar Zelovich et al.   Membranes

Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes

(2021) Adam Barnett et al.   Journal of Physical Chemistry C

Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers

(2021) Adam Barnett et al.   Journal of Physical Chemistry C

Simulation study of the effects of phase separation on hydroxide solvation and transport in anion exchange membranes

(2020) Chen Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Designing Anion Exchange Membranes with Enhanced Hydroxide Ion Conductivity by Mesoscale Simulations

(2020) Ming-Tsung Lee   Journal of Physical Chemistry C

Effect of ion exchange capacity and water uptake on hydroxide transport in PSU-TMA membranes: A DFT and molecular dynamics study

(2020) Javier Luque Di Salvo et al.   JOURNAL OF MEMBRANE SCIENCE

Water-Assisted Proton Transport in Confined Nanochannels

(2020) Xinyou Ma et al.   Journal of Physical Chemistry C

Mesoscale Simulations of Quaternary Ammonium-Tethered Triblock Copolymers: Effects of the Degree of Functionalization and Styrene Content

(2020) Xubo Luo et al.   Journal of Physical Chemistry C

Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments

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

Ion Dynamics of Monomeric Ionic Liquids Polymerized In Situ within Silica Nanopores

(2020) Thomas Kinsey et al.   ACS Applied Materials & Interfaces

Predicting the solvation structure and vehicular diffusion of hydroxide ion in an anion exchange membrane using nonreactive molecular dynamics simulation

(2020) Vikas Dubey et al.   CHEMICAL PHYSICS LETTERS

Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer

(2020) Shanshan Yang et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics simulation on the effect of water uptake on hydrogen bond network for OH− conduction in imidazolium-g-PPO membrane

(2019) Jun Huo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Synthesis of Aromatic Anion Exchange Membranes by Friedel–Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers

(2019) Jong Yeob Jeon et al.   MACROMOLECULES

Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes

(2019) Jibao Lu et al.   Journal of Physical Chemistry C

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

Versatile electrification of two-dimensional nanomaterials in water

(2019) Benoît Grosjean et al.   Nature Communications

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

(2019) Tamar Zelovich et al.   CHEMISTRY OF MATERIALS

DPD simulations of anion exchange membranes functionalized with various cationic groups and associated anions

(2019) Zhenghao Zhu et al.   SOLID STATE IONICS

DPD simulations of anion exchange membrane: The effect of an alkyl spacer on the hydrated morphology

(2019) Xubo Luo et al.   SOLID STATE IONICS

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

(2018) Lixin Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

(2018) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

A review of the synthesis and characterization of anion exchange membranes

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

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations

(2018) Dengpan Dong et al.   Journal of Physical Chemistry Letters

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

Role of cationic groups on structural and dynamical correlations in hydrated quaternary ammonium-functionalized poly(p-phenylene oxide)-based anion exchange membranes

(2018) Dengpan Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding of imidazolium group hydration and polymer structure for hydroxide anion conduction in hydrated imidazolium-g-PPO membrane by molecular dynamics simulations

(2018) Ning Zhang et al.   CHEMICAL ENGINEERING SCIENCE

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

(2018) Dengpan Dong et al.   Polymers

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back

(2016) Matti Hellström et al.   Journal of Physical Chemistry Letters

Nuclear Quantum Effects in H+ and OH– Diffusion along Confined Water Wires

(2016) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Hydroxide Solvation and Transport in Anion Exchange Membranes

(2016) Chen Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores

(2016) Daniel Muñoz-Santiburcio et al.   Nature Communications

Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

(2015) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane

(2015) Weiwei Zhang et al.   Journal of Physical Chemistry C

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Impact of Substrate and Processing on Confinement of Nafion Thin Films

(2014) Ahmet Kusoglu et al.   ADVANCED FUNCTIONAL MATERIALS

Hydroxide, halide and water transport in a model anion exchange membrane

(2014) M.G. Marino et al.   JOURNAL OF MEMBRANE SCIENCE

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

Ab initio molecular dynamics simulations of water and an excess proton in water confined in carbon nanotubes

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

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

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

Constructing ionic highway in alkaline polymer electrolytes

(2013) Jing Pan et al.   Energy & Environmental Science

Proton transfer and the diffusion of H+ and OH− ions along water wires

(2013) Song Hi Lee et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Hydroxide Ion Can Move Faster Than an Excess Proton through One-Dimensional Water Chains in Hydrophobic Narrow Pores

(2012) Arindam Bankura et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid Water: From Symmetry Distortions to Diffusive Motion

(2011) Noam Agmon   ACCOUNTS OF CHEMICAL RESEARCH

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

Anion exchange membranes for alkaline fuel cells: A review

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

Ion Adsorption at the Graphene/Electrolyte Interface

(2011) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

Enhanced charge transport in nano-confined ionic liquids

(2011) C. Iacob et al.   Soft Matter

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

Proton transport in water confined in carbon nanotubes: a reactive molecular dynamics study

(2010) M. Esai Selvan et al.   MOLECULAR SIMULATION

Charge transport and diffusion of ionic liquids in nanoporous silica membranes

(2010) Ciprian Iacob 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

One-dimensional imidazole aggregate in aluminium porous coordination polymers with high proton conductivity

(2009) Sareeya Bureekaew et al.   NATURE MATERIALS

Molecular Simulation of Water in Carbon Nanotubes

(2008) Alessio Alexiadis et al.   CHEMICAL REVIEWS

Why Are Water−Hydrophobic Interfaces Charged?

(2008) Konstantin N. Kudin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY