Molecular dynamics simulation of swollen membrane of perfluorinated ionomer.

No abstract is available for this paper.

• Publication year

  2005

• Venue

  Journal of Physical Chemistry B

• Publication date

  2005-02-10

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1021/JP046434OPMID 16851491
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3

  2004cited by this paper
• Rigid‐body dynamics in the isothermal‐isobaric ensemble: A test on the accuracy and computational efficiency

  2003cited by this paper
• Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations

  2002cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper

• Oxygen Transport at Three-Phase Interfaces of Pt Single-Atom Catalysts in Proton Exchange Membrane Fuel Cells.

  2026cites this paper
• Molecular dynamics modeling in catalyst layer development for PEM fuel cell

  2025cites this paper
• A Molecular Simulation Study for Understanding the Effects of Two Water Channel Morphologies in Nafion with Various Hydration Levels on Adsorption and Nonideal Behaviour of Methanol at Operating Conditions of Direct Methanol Fuel Cells.

  2025cites this paper
• A review of molecular dynamic simulation on polymer electrolyte membrane fuel cell

  2025cites this paper
• Microscopic insights into UiO-66@proton exchange composite membrane by molecular dynamics simulation

  2025cites this paper
• Characterization of structure and functionality of porous materials

  2023cites this paper
• Morphology and Transport Study of Acid–Base Blend Proton Exchange Membranes by Molecular Simulations: Case of Chitosan/Nafion

  2023cites this paper
• Effect of cations (Na+, Co2+, Fe3+) contamination in Nafion membrane: A molecular simulations study

  2023cites this paper
• The Evolution of Hydrogen Bond Network in Nafion via Molecular Dynamics Simulation

  2023cites this paper
• Molecular Study of Nonequilibrium Transport Mechanism for Proton and Water in Porous Proton Exchange Membranes

  2023cites this paper
• Effect of temperature and external electric field on proton transport in ordered and amorphous proton exchange membranes: A molecular dynamics study

  2023cites this paper
• Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology

  2022cites this paper
• Understanding the mechanism of nitrogen transport in the perfluorinated sulfonic-acid hydrated membranes via molecular dynamics simulations

  2022cites this paper
• Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass

  2022cites this paper
• Self-assembly of the cationic surfactant n-hexadecyl-trimethylammonium chloride in methyltrimethoxysilane aqueous solution: classical and reactive molecular dynamics simulations.

  2021cites this paper
• A full-atom multiscale modelling for sodium chloride diffusion in anion exchange membranes

  2021cites this paper
• Microstructures and Proton Networks of Ionomer Film on the Surface of Platinum Single Atom Catalyst in Polymer Electrolyte Membrane Fuel Cells

  2021cites this paper
• Blends of highly branched and linear poly(arylene ether sulfone)s: Multiscale effect of the degree of branching on the morphology and mechanical properties

  2020cites this paper
• Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics.

  2020cites this paper
• Charge delocalization effects on Nafion structure and water /proton dynamics in hydrated environments

  2020cites this paper
• Effect of Annealing on Structure and Diffusion in Hydrated Nafion Membranes

  2020cites this paper
• Understanding of Nanophase Separation and Hydrophilic Morphology in Nafion and SPEEK Membranes: A Combined Experimental and Theoretical Studies

  2019cites this paper
• Coarse-grained study of the effect of hydrophobic side chain length on cluster size distributions and water diffusion in (amphiphilic-hydrophobic) multi-block co-polymer membranes

  2019cites this paper
• Analyses of equilibrium water content and blood compatibility for Poly(2-methoxyethyl acrylate) by molecular dynamics simulation

  2019cites this paper
• Water structure and mobility in acrylamide copolymer glycohydrogels with galactose and siloxane pendant groups

  2019cites this paper
• Modeling of PEM Fuel Cell Catalyst Layers: Status and Outlook

  2019cites this paper
• Molecular Modeling of Structure and Dynamics of Nafion Protonation States

  2019cites this paper
• Hydrogen Permeation in Hydrated Perfluorosulfonic Acid Polymer Membranes: Effect of Polymer Crystallinity and Equivalent Weight

  2019cites this paper
• A Comprehensive Picture of Water Dynamics in Nafion Membranes at Different Levels of Hydration.

  2019cites this paper
• Structure and dynamics of water in molecular models of hydrated polyvinylamine membranes.

  2019cites this paper
• Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores

  2018cites this paper
• The effect of H3O+ on the membrane morphology and hydrogen bonding of a phospholipid bilayer

  2018cites this paper
• The diffusion of an antifoulant in an equilibrium swollen P(MMA-co-n-BMA): A molecular dynamics simulation study

  2018cites this paper
• Mesoscale modeling of sulfonated polyimides copolymer membranes: Effect of sequence distributions

  2018cites this paper
• Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport

  2018cites this paper
• Dynamics and spatial distribution of water in Nafion 117 membrane investigated by NMR spin-spin relaxation

  2018cites this paper
• The effect of hydronium ions on the structure of phospholipid membranes.

  2018cites this paper
• Exploring the effect of pendent side chain length on the structural and mechanical properties of hydrated perfluorosulfonic acid polymer membranes by molecular dynamics simulation

  2018cites this paper
• Structure-property relationships for wet dentin adhesive polymers.

  2018cites this paper
• Computational Study of Microhydration in Sulfonated Diels-Alder Poly(phenylene) Polymers.

  2018cites this paper
• Molecular Dynamics Study on the Mechanical Deformation of Hydrated Perfluorosulfonic Acid Polymer Membranes

  2017cites this paper
• Molecular dynamics simulation of radiation grafted FEP films as proton exchange membranes: Effects of the side chain length

  2017cites this paper
• Atomistic simulation study of the hydrated structure and transport dynamics of a novel multi acid side chain polyelectrolyte membrane

  2017influential citation
• Molecular Dynamic Study of Water-Cluster Structure in PFSA and PFIA Ionomers

  2017cites this paper
• Study of the equilibrium swelling of poly(methyl methacrylate-co-n-butyl methacrylate) immersed in water via MD simulation

  2017cites this paper
• Simulation Study of Ion Diffusion in Charged Nanopores with Anchored Terminal Groups

  2017cites this paper
• Cations Diffusion in Nafion117 Membrane of Microbial fuel cells

  2017cites this paper
• Computer simulation to investigate proton transport and conductivity in perfluorosulfonate ionomeric membrane

  2017cites this paper
• Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations

  2017cites this paper
• Molecular Analysis of Structural Effect of Ionomer on Oxygen Permeation Properties in PEFC

  2017cites this paper
• Molecular dynamics study of confined structure and diffusion of hydrated proton in Hyfion® perfluorosulfonic acid membranes

  2017cites this paper
• Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol − Water Solution : Solvation Structure , Mechanism , and Kinetics

  2016cites this paper
• Ab initio study of cationic polymeric membranes in water and methanol

  2016cites this paper
• Insight from Atomistic Simulations of Protonation Dynamics at the Nanoscale

  2016cites this paper
• Molecular origins of dynamic coupling between water and hydrated polyacrylate gels

  2016cites this paper
• Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters

  2016cites this paper
• Water Diffusion Dependence on Amphiphilic Block Design in (Amphiphilic-Hydrophobic) Diblock Copolymer Membranes.

  2016cites this paper
• Molecular Dynamics Study of Ionomer Adsorption at a Carbon Surface in Catalyst Ink

  2016cites this paper
• Molecular dynamics simulation of water permeation through the Nafion membrane

  2016cites this paper
• Mass and Charge Transport in Hydrated Polymeric Membranes

  2016cites this paper
• Molecular Dynamics Study of the Morphology of Hydrated Perfluorosulfonic Acid Polymer Membranes

  2016cites this paper
• Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics.

  2016cites this paper
• First-Principles Molecular Dynamics Study of a Hydrocarbon Copolymer for Use in Polymer Electrolyte Membrane Fuel Cells

  2016cites this paper
• Exploring the hydrated microstructure and molecular mobility in blend polyelectrolyte membranes by quantum mechanics and molecular dynamics simulations

  2016cites this paper
• Ionomer Self-Assembly in Dilute Solution Studied by Coarse-Grained Molecular Dynamics

  2016cites this paper
• Is Fine‐Grained Simulation Able to Propose New Polyelectrolyte Membranes?

  2016cites this paper
• Water diffusion within hydrated model grafted polymeric membranes with bimodal side chain length distributions.

  2015cites this paper
• A Molecular Dynamics Study of the Effects of V2+ and V3+ on the Local Structure of Hydrated Nafion

  2015cites this paper
• Water confined in soft nanomaterials

  2015cites this paper
• Investigations on Molecular Sieve Zeolite Membranes as Proton-Selective Ion Separators for Redox Flow Batteries

  2015cites this paper
• Competition between side chain length and side chain distribution: Searching for optimal polymeric architectures for application in fuel cell membranes

  2015cites this paper
• Structure and Hydrogen Bonding of Water in Polyacrylate Gels: Effects of Polymer Hydrophilicity and Water Concentration.

  2015cites this paper
• Morphology and diffusion within model membranes: Application of bond counting method to architectures with bimodal side chain length distributions

  2015cites this paper
• Searching for low percolation thresholds within amphiphilic polymer membranes: The effect of side chain branching.

  2015cites this paper
• A Combined Theoretical and Experimental Investigation of the Transport Properties of Water in a Perfluorosulfonic Acid Proton Exchange Membrane Doped with the Heteropoly Acids, H3PW12O40 or H4SiW12O40

  2014cites this paper
• Progress in the use of ionic liquids as electrolyte membranes in fuel cells

  2014cites this paper
• Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes.

  2014cites this paper
• Effect of bound state of water on hydronium ion mobility in hydrated Nafion using molecular dynamics simulations.

  2014cites this paper
• The Temperature Effect on the Diffusion Processes of Water and Proton in the Proton Exchange Membrane Using Molecular Dynamics Simulation

  2014cites this paper
• Pore design within amphiphilic polymer membranes: linear versus Y-shaped side chain architectures

  2014cites this paper
• Alkaline Stability of Benzyl Trimethyl Ammonium Functionalized Polyaromatics: A Computational and Experimental Study

  2014cites this paper
• Mesoscale modeling of hydrated morphologies of sulfonated polysulfone ionomers.

  2014cites this paper
• Pore network design: DPD-Monte Carlo study of solvent diffusion dependence on side chain location

  2014cites this paper
• Correction to “Morphology of Supported Polymer Electrolyte Ultrathin Films: A Numerical Study”

  2014cites this paper
• Structure and Transport Properties of Polymer Electrolyte Membranes Probed at Microscopic Scales

  2013cites this paper
• Molecular dynamics simulations of water sorption in a perfluorosulfonic acid membrane.

  2013cites this paper
• Side chain flexibility in perfluorosulfonic acid ionomers: an ab initio study.

  2013cites this paper
• Liquid flow-induced energy harvesting in carbon nanotubes: a molecular dynamics study.

  2013cites this paper
• Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane.

  2013cites this paper
• Multiscale Molecular Modeling of Degradation Phenomena in Catalyst Layers of Polymer Electrolyte Fuel Cells

  2013cites this paper
• Hydration and proton transfer in highly sulfonated poly(phenylene sulfone) ionomers: an ab initio study.

  2013cites this paper
• Relation structure-transport dans des membranes et matériaux modèles pour pile à combustible

  2013cites this paper
• Interactions of sarin with polyelectrolyte membranes: a molecular dynamics simulation study.

  2013cites this paper
• Dependence of percolation threshold on side chain distribution within amphiphilic polyelectrolyte membranes

  2013cites this paper
• Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

  2013cites this paper
• A molecular investigation of the nanostructure and dynamics of phosphoric–triflic acid blends of hydrated ABPBI [poly(2,5-benzimidazole)] polymer electrolyte membranes

  2013cites this paper
• Understanding structure and transport characteristics in hydrated sulfonated poly(ether ether ketone)–sulfonated poly(ether sulfone) blend membranes using molecular dynamics simulations

  2013cites this paper
• Nanoparticle adhesion in proton exchange membrane fuel cell electrodes

  2013cites this paper
• ATR-FTIR Analysis of the State of Water in a Sulfonated Block Poly(arylene ether sulfone ketone) Membrane and Proton Conductivity Measurement during the Hydration/Dehydration Cycle

  2013cites this paper
• Structure of the Ionomer Film in Catalyst Layers of Proton Exchange Membrane Fuel Cells

  2013cites this paper