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Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Nanostructured Ion‐Exchange Membranes for Fuel Cells: Recent Advances and Perspectives
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Proton Defect Solvation and Dynamics in Aqueous Acid and Base
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Capture CO2 from Ambient Air Using Nanoconfined Ion Hydration
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Direct Application of Shake to the Velocity Verlet Algorithm
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
inferredcites →https://doi.org/10.1007/s10853-018-2409-yopenalex-snapshot
A review of the synthesis and characterization of anion exchange membranes
inferredcites →https://doi.org/10.1016/j.cplett.2007.05.042openalex-snapshot
A charged ring model for classical OH−(aq) simulations
inferredcites →https://doi.org/10.1016/j.ijhydene.2011.11.143openalex-snapshot
Non-platinum cathode catalysts for alkaline membrane fuel cells
inferredcites →https://doi.org/10.1016/j.jpowsour.2013.03.162openalex-snapshot
Cross-linked poly(vinyl alcohol)/poly (diallyldimethylammonium chloride) as anion-exchange membrane for fuel cell applications
inferredcites →https://doi.org/10.1016/j.memsci.2011.04.043openalex-snapshot
Anion exchange membranes for alkaline fuel cells: A review
inferredcites →https://doi.org/10.1016/j.memsci.2012.09.022openalex-snapshot
The application of covalently cross-linked BrPPO as AEM in alkaline DMFC
inferredcites →https://doi.org/10.1016/j.memsci.2012.12.010openalex-snapshot
Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices
inferredcites →https://doi.org/10.1016/j.memsci.2016.09.033openalex-snapshot
Ion exchange membranes: New developments and applications
inferredcites →https://doi.org/10.1016/j.memsci.2018.07.038openalex-snapshot
Anion exchange membranes with well-developed conductive channels: Effect of the functional groups
inferredcites →https://doi.org/10.1021/acs.chemmater.5b04767openalex-snapshot
N-Alkyl Interstitial Spacers and Terminal Pendants Influence the Alkaline Stability of Tetraalkylammonium Cations for Anion Exchange Membrane Fuel Cells
inferredcites →https://doi.org/10.1021/acs.jctc.6b00874openalex-snapshot
High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials
inferredcites →https://doi.org/10.1021/acs.jpcb.7b01032openalex-snapshot
Structural and Dynamical Properties of Tetraalkylammonium Bromide Aqueous Solutions: A Molecular Dynamics Simulation Study Using a Polarizable Force Field
inferredcites →https://doi.org/10.1021/acs.jpcb.8b01127openalex-snapshot
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase
inferredcites →https://doi.org/10.1021/acs.jpcc.5b07271openalex-snapshot
ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane
inferredcites →https://doi.org/10.1021/acs.jpclett.8b00004openalex-snapshot
Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations
inferredcites →https://doi.org/10.1021/acs.macromol.6b01140openalex-snapshot
Elastic Long-Chain Multication Cross-Linked Anion Exchange Membranes
inferredcites →https://doi.org/10.1021/acs.macromol.6b01381openalex-snapshot
Mechanically Robust Anion Exchange Membranes via Long Hydrophilic Cross-Linkers
inferredcites →https://doi.org/10.1021/ar200201xopenalex-snapshot
Designing Advanced Alkaline Polymer Electrolytes for Fuel Cell Applications
inferredcites →https://doi.org/10.1021/ja403671uopenalex-snapshot
Highly Stable, Anion Conductive, Comb-Shaped Copolymers for Alkaline Fuel Cells
inferredcites →https://doi.org/10.1021/jacs.5b11951openalex-snapshot
Hydroxide Solvation and Transport in Anion Exchange Membranes
inferredcites →https://doi.org/10.1021/jp004368uopenalex-snapshot
ReaxFF: A Reactive Force Field for Hydrocarbons
inferredcites →https://doi.org/10.1021/jp805227copenalex-snapshot
Water Modeled As an Intermediate Element between Carbon and Silicon
inferredcites →https://doi.org/10.1021/jp905220kopenalex-snapshot
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
inferredcites →https://doi.org/10.1021/la052651kopenalex-snapshot
Fast Method for Computing Pore Size Distributions of Model Materials
inferredcites →https://doi.org/10.1021/ma202681zopenalex-snapshot
Phenyltrimethylammonium Functionalized Polysulfone Anion Exchange Membranes
inferredcites →https://doi.org/10.1039/c3ee43275kopenalex-snapshot
Constructing ionic highway in alkaline polymer electrolytes
inferredcites →https://doi.org/10.1039/c7cp02281fopenalex-snapshot
Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake
inferredcites →https://doi.org/10.1039/c7ee02468aopenalex-snapshot
Tuning the properties of poly(2,6-dimethyl-1,4-phenylene oxide) anion exchange membranes and their performance in H 2 /O 2 fuel cells
inferredcites →https://doi.org/10.1039/c8cp02211aopenalex-snapshot
Role of cationic groups on structural and dynamical correlations in hydrated quaternary ammonium-functionalized poly( p -phenylene oxide)-based anion exchange membranes
inferredcites →https://doi.org/10.1063/1.3170982openalex-snapshot
Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials
inferredcites →https://doi.org/10.1063/1.479595openalex-snapshot
Ewald summation for systems with slab geometry
inferredcites →https://doi.org/10.1063/1.5027105openalex-snapshot
Humidity effect on ion behaviors of moisture-driven CO2 sorbents
inferredcites →https://doi.org/10.1073/pnas.0810041106openalex-snapshot
Alkaline polymer electrolyte fuel cells completely free from noble metal catalysts
inferredcites →https://doi.org/10.1103/physrevb.31.5262openalex-snapshot
Computer simulation of local order in condensed phases of silicon
inferredcites →https://doi.org/10.1146/annurev-physchem-040215-112316openalex-snapshot
Molecular Shape and the Hydrophobic Effect
inferredcites →https://doi.org/10.1149/1.2981860openalex-snapshot
Anion Exchange Membrane and Ionomer for Alkaline Membrane Fuel Cells (AMFCs)
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Transport and Structure Relationships of Cation Exchange Membranes in 2:1 and 1:1 Binary Salt Solutions
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Structure–property relationships in polymer electrolyte membranes for fuel cell applications: insights from molecular dynamics simulations
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Effect of functionalization on the interface transfer properties of CNT electrode in Li-air batteries by mesoscopic simulations
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Advanced theoretical modeling of alkaline fuel cells
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137802openalex-snapshot
Predicting the solvation structure and vehicular diffusion of hydroxide ion in an anion exchange membrane using nonreactive molecular dynamics simulation
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Molecular dynamics study of hydroxide ion diffusion in polymer electrolytes
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Coarse-grained hybrid Monte Carlo/molecular dynamics simulations of the nanophase separated morphology of polysulfone grafted with phosphonated sidechain for proton exchange membrane fuel cells
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Advances in anion exchange membrane ion transport channels for hydrogen production from electrolytic water: Performance optimization and transport mechanisms
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Asymmetric ionomer configuration in membrane electrode assembly for enhanced water management and performance in anion exchange membrane fuel cells
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Using coarse-grain MD to study the trade-off between surface area and mass transport in aqueous Li-O2 battery using functionalized CNT
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Multiscale insight into cesium retention in clay barriers: Coupling DFT calculations with reactive transport modeling under repository conditions
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A review of molecular dynamic simulation on polymer electrolyte membrane fuel cell
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Effect of ion exchange capacity and water uptake on hydroxide transport in PSU-TMA membranes: A DFT and molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.memsci.2020.118105openalex-snapshot
Effect of side chain on the electrochemical performance of poly (ether ether ketone) based anion-exchange membrane: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.memsci.2020.118461openalex-snapshot
Measuring the true hydroxide conductivity of anion exchange membranes
inferred← citeshttps://doi.org/10.1016/j.memsci.2024.123517openalex-snapshot
Effect of stoichiometry and hydration level on water domain size and transport in poly(aryl piperidinium) alkaline anion-exchange membranes
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.129833openalex-snapshot
Selective divalent/monovalent ion partitioning in cation exchange membranes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00913openalex-snapshot
Coarse-Grained Modeling of Ion-Containing Polymers
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10909openalex-snapshot
Designing Highly Conductive Block Copolymer-Based Anion Exchange Membranes by Mesoscale Simulations
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Translational Jump-Diffusion of Hydroxide Ion in Anion Exchange Membrane: Deciphering the Nature of Vehicular Diffusion
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Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c09097openalex-snapshot
Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers
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Hydroxide Diffusion in Functionalized Cylindrical Nanopores as Idealized Models of Anion Exchange Membrane Environments: An Ab Initio Molecular Dynamics Study
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Post-Hydration Crosslinking of Ion Exchange Membranes to Control Water Content
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Computational Modeling of Hydrated Polyamine-Based Anion Exchange Membranes via Molecular Dynamics Simulation
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Degradation of Anion Exchange Membranes by Cation Elimination: Impact on Water Uptake, Nanostructure, and Ionic Mobility
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Investigating the Influence of the Spacer Length on Anion-Exchange Membrane Properties Using a Reactive Molecular Model
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Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes
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Effect of Ammonium Cations on the Diffusivity and Structure of Hydroxide Ions in Low Hydration Media
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Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization
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IEC-Independent Coupling between Water Uptake and Ionic Conductivity in Anion-Conducting Polymer Films
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Investigating Morphology and Diffusion in Simulations of Precise Anion-Conducting Polymers
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Experimental and computational strategies for the enhancement of anion exchange membranes for electrochemical applications: A review
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Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations
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Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
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Molecular Modeling in Anion Exchange Membrane Research: A Brief Review of Recent Applications
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