skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/C9CP00598F· OSTI ID:1507465
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Departamento de Ciencias Básicas, Corporación Universitaria Minuto de Dios – UNIMINUTO, Bello, Colombia
  2. Institute for Molecular Engineering, University of Chicago, Chicago, USA, Materials Science Division
  3. Departamento de Materiales y Nanotecnología, Universidad Nacional de Colombia – Medellín, Medellín, Colombia, Colombia/Wisconsin One-Health Consortium

The design of polymeric membranes for proton or ionic exchange highly depends on the fundamental understanding of the physical and molecular mechanisms that control the formation of the conduction channels.

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
1507465
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 21 Journal Issue: 18; ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

References (68)

Stokesian Dynamics journal January 1988
Sulfonated poly(ether ether ketone) membranes for direct methanol fuel cell journal December 2003
Solubility and properties of a poly(aryl ether ketone) in strong acids journal January 1985
Effects of sulfonated polyether-etherketone (SPEEK) and composite membranes on the proton exchange membrane fuel cell (PEMFC) performance journal May 2009
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations:  Effect of Monomeric Sequence journal March 2004
Fast Computation of Many-Particle Hydrodynamic and Electrostatic Interactions in a Confined Geometry journal April 2007
How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm journal November 1998
GROMACS: Fast, flexible, and free journal January 2005
How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines journal November 1998
Sulphonated Poly(ether ether ketone) Proton Exchange Membranes for Fuel Cell Applications journal January 2007
Investigation of the Transversal Water Profile in Nafion Membranes in Polymer Electrolyte Fuel Cells journal January 2001
GROMACS 3.0: a package for molecular simulation and trajectory analysis journal August 2001
Synthesis and characterization of sulfonated poly(ether ether ketone) for proton exchange membranes journal February 2004
A review of polymer electrolyte membranes for direct methanol fuel cells journal June 2007
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Importance of the cross-effects in the transport through ion-exchange membranes journal July 2007
Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies journal February 2016
Self-consistent description of electrokinetic phenomena in particle-based simulations journal July 2015
Elaboration of new thin solid membrane bearing a tetrapyrazolic macrocycle for the selective transport of lithium cation journal November 2017
Characterization and performance of proton exchange membranes for direct methanol fuel cell: Blending of sulfonated poly(ether ether ketone) with charged surface modifying macromolecule journal October 2008
Sulfonated poly (ether ether ketone)/polyvinylidene fluoride polymer blends for direct methanol fuel cells journal January 2006
Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) journal March 2010
Membranes based on polymer miscibility for selective transport and separation of metallic ions journal August 2017
Pair collisions of fluid-filled elastic capsules in shear flow: Effects of membrane properties and polymer additives journal December 2010
Selective transport and simultaneous separation of Cu(II), Zn(II) and Mg(II) using a dual polymer inclusion membrane system journal February 2017
Hydrodynamic interactions in long chain polymers: Application of the Chebyshev polynomial approximation in stochastic simulations journal August 2000
On the development of proton conducting polymer membranes for hydrogen and methanol fuel cells journal April 2001
The Fokker-Planck Equation book January 1996
Molecular Dynamics Study of the Morphology of Hydrated Perfluorosulfonic Acid Polymer Membranes journal November 2016
A review on water fault diagnosis of PEMFC associated with the pressure drop journal July 2016
Ion Percolation and Insulator-to-Conductor Transition in Nafion Perfluorosulfonic Acid Membranes journal January 1980
Mathematical modeling of polymer electrolyte fuel cells journal September 2005
Effect that the chemical structure of ionomer has on the morphology of water channels of ion-exchange membranes: A mesoscopic simulation journal August 2011
Review and comparison of approaches to proton exchange membrane fuel cell modeling journal September 2005
Diaphragm cell for high-temperature diffusion measurements. Tracer Diffusion coefficients for water to 363 K
  • Easteal, Allan J.; Price, William E.; Woolf, Lawrence A.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 85, Issue 5 https://doi.org/10.1039/f19898501091
journal January 1989
Stochastic simulations of DNA in flow: Dynamics and the effects of hydrodynamic interactions journal May 2002
Electrostatic interaction between two spherical colloidal particles journal September 1994
Presentation of Large DNA Molecules for Analysis as Nanoconfined Dumbbells journal October 2013
Impact of degree of sulfonation on microstructure, thermal, thermomechanical and physicochemical properties of sulfonated poly ether ether ketone journal January 2017
Proton generation and transport in the fuel cell environment: atomistic computer simulations journal December 2007
Monte Carlo simulations of a simple lattice model of polymer electrolyte membranes journal December 2007
Depletion layer formation in suspensions of elastic capsules in Newtonian and viscoelastic fluids journal June 2012
Simulation of hydrodynamically interacting particles near a no-slip boundary journal November 2007
MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups journal October 2006
Accurate analytic expressions for the surface charge density/surface potential relationship and double-layer potential distribution for a spherical colloidal particle journal November 1982
Proton transfer and the mobilities of the H + and OH ions from studies of a dissociating model for water journal September 2011
Dipole-induced self-assembly of helical β-peptides journal July 2008
Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion journal March 2009
Toward a Predictive Understanding of Water and Charge Transport in Proton Exchange Membranes journal March 2011
Approaches and Recent Development of Polymer Electrolyte Membranes for Fuel Cells Operating above 100 °C journal December 2003
Ion transport and clustering in nafion perfluorinated membranes journal February 1983
Parallel cylindrical water nanochannels in Nafion fuel-cell membranes journal December 2007
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes journal March 2006
Particle motion between parallel walls: Hydrodynamics and simulation journal October 2010
Mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) and Nafion journal January 2010
Dissipative particle dynamics approach for nano-scale membrane structure reconstruction and water diffusion coefficient estimation journal January 2015
Hydrodynamic effects on the translocation rate of a polymer through a pore journal July 2009
Concentration dependence of the interfacial depletion layer thickness for polymer solutions in contact with nonadsorbing walls journal January 1986
Sulfonated polyether ether ketone and hydrated tin oxide proton conducting composites for direct methanol fuel cell applications journal April 2008
A smooth particle mesh Ewald method journal November 1995
Die Berechnung optischer und elektrostatischer Gitterpotentiale journal January 1921
Raman Microspectroscopy as a Useful Tool for In Situ and Operando Studies of Water Transport in Perfluorosulfonic Membranes for PEMFCs journal February 2014
Supported protic-ionic-liquid membranes with facilitated transport mechanism for the selective separation of CO2 journal April 2017
Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes journal April 2006
The Design and Implementation of FFTW3 journal February 2005
Parallel O ( N ) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries journal June 2017
Electrostatic confinement and manipulation of DNA molecules for genome analysis journal December 2017
Depth-resolved micro-Raman spectroscopy of tri-layer PFSA membrane for PEM fuel cells: how to obtain reliable inner water contents: Depth-resolved micro-Raman spectroscopy of tri-layer PFSA membrane journal October 2012