Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach
Abstract
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.
- Authors:
-
- Departamento de Ciencias Básicas, Corporación Universitaria Minuto de Dios – UNIMINUTO, Bello, Colombia
- Institute for Molecular Engineering, University of Chicago, Chicago, USA, Materials Science Division
- Departamento de Materiales y Nanotecnología, Universidad Nacional de Colombia – Medellín, Medellín, Colombia, Colombia/Wisconsin One-Health Consortium
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1507465
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 21 Journal Issue: 18; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Molina, Jarol, de Pablo, Juan J., and Hernández-Ortiz, Juan P. Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach. United Kingdom: N. p., 2019.
Web. doi:10.1039/C9CP00598F.
Molina, Jarol, de Pablo, Juan J., & Hernández-Ortiz, Juan P. Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach. United Kingdom. https://doi.org/10.1039/C9CP00598F
Molina, Jarol, de Pablo, Juan J., and Hernández-Ortiz, Juan P. Wed .
"Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach". United Kingdom. https://doi.org/10.1039/C9CP00598F.
@article{osti_1507465,
title = {Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach},
author = {Molina, Jarol and de Pablo, Juan J. and Hernández-Ortiz, Juan P.},
abstractNote = {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.},
doi = {10.1039/C9CP00598F},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 18,
volume = 21,
place = {United Kingdom},
year = {Wed May 08 00:00:00 EDT 2019},
month = {Wed May 08 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
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https://doi.org/10.1039/C9CP00598F
https://doi.org/10.1039/C9CP00598F
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Cited by: 4 works
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Works referenced in this record:
Stokesian Dynamics
journal, January 1988
- Brady, J. F.; Bossis, G.
- Annual Review of Fluid Mechanics, Vol. 20, Issue 1
Sulfonated poly(ether ether ketone) membranes for direct methanol fuel cell
journal, December 2003
- Li, L.
- Journal of Membrane Science, Vol. 226, Issue 1-2
Solubility and properties of a poly(aryl ether ketone) in strong acids
journal, January 1985
- Bishop, Matthew T.; Karasz, Frank E.; Russo, Paul S.
- Macromolecules, Vol. 18, Issue 1
Effects of sulfonated polyether-etherketone (SPEEK) and composite membranes on the proton exchange membrane fuel cell (PEMFC) performance
journal, May 2009
- Erce Şengül, ; Erdener, Hülya; Akay, R. Gültekin
- International Journal of Hydrogen Energy, Vol. 34, Issue 10
Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence
journal, March 2004
- Jang, Seung Soon; Molinero, Valeria; Çaǧın, Tahir
- The Journal of Physical Chemistry B, Vol. 108, Issue 10
Fast Computation of Many-Particle Hydrodynamic and Electrostatic Interactions in a Confined Geometry
journal, April 2007
- Hernández-Ortiz, Juan P.; de Pablo, Juan J.; Graham, Michael D.
- Physical Review Letters, Vol. 98, Issue 14
How to mesh up Ewald sums. II. An accurate error estimate for the particle–particle–particle-mesh algorithm
journal, November 1998
- Deserno, Markus; Holm, Christian
- The Journal of Chemical Physics, Vol. 109, Issue 18
GROMACS: Fast, flexible, and free
journal, January 2005
- Van Der Spoel, David; Lindahl, Erik; Hess, Berk
- Journal of Computational Chemistry, Vol. 26, Issue 16
How to mesh up Ewald sums. I. A theoretical and numerical comparison of various particle mesh routines
journal, November 1998
- Deserno, Markus; Holm, Christian
- The Journal of Chemical Physics, Vol. 109, Issue 18
Sulphonated Poly(ether ether ketone) Proton Exchange Membranes for Fuel Cell Applications
journal, January 2007
- Sangeetha, Dharmalingam
- International Journal of Polymeric Materials, Vol. 56, Issue 5
Investigation of the Transversal Water Profile in Nafion Membranes in Polymer Electrolyte Fuel Cells
journal, January 2001
- Büchi, Felix N.; Scherer, Günther G.
- Journal of The Electrochemical Society, Vol. 148, Issue 3
GROMACS 3.0: a package for molecular simulation and trajectory analysis
journal, August 2001
- Lindahl, Erik; Hess, Berk; van der Spoel, David
- Journal of Molecular Modeling, Vol. 7, Issue 8
Synthesis and characterization of sulfonated poly(ether ether ketone) for proton exchange membranes
journal, February 2004
- Xing, Peixiang; Robertson, Gilles P.; Guiver, Michael D.
- Journal of Membrane Science, Vol. 229, Issue 1-2
A review of polymer electrolyte membranes for direct methanol fuel cells
journal, June 2007
- Neburchilov, Vladimir; Martin, Jonathan; Wang, Haijiang
- Journal of Power Sources, Vol. 169, Issue 2, p. 221-238
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Importance of the cross-effects in the transport through ion-exchange membranes
journal, July 2007
- Koter, Stanisław; Kujawski, Wojciech; Koter, Izabela
- Journal of Membrane Science, Vol. 297, Issue 1-2
Proton Solvation and Transport in Realistic Proton Exchange Membrane Morphologies
journal, February 2016
- Savage, John; Voth, Gregory A.
- The Journal of Physical Chemistry C, Vol. 120, Issue 6
Self-consistent description of electrokinetic phenomena in particle-based simulations
journal, July 2015
- Hernández-Ortiz, Juan P.; de Pablo, Juan J.
- The Journal of Chemical Physics, Vol. 143, Issue 1
Elaboration of new thin solid membrane bearing a tetrapyrazolic macrocycle for the selective transport of lithium cation
journal, November 2017
- Harit, Tarik; Malek, Fouad
- Separation and Purification Technology, Vol. 188
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
- Norddin, M. N. A. Mohd; Ismail, A. F.; Rana, D.
- Journal of Membrane Science, Vol. 323, Issue 2
Sulfonated poly (ether ether ketone)/polyvinylidene fluoride polymer blends for direct methanol fuel cells
journal, January 2006
- Ren, Suzhen; Sun, Gongquan; Li, Chennan
- Materials Letters, Vol. 60, Issue 1
Atomistic and mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone)
journal, March 2010
- Komarov, P. V.; Veselov, I. N.; Chu, P. P.
- Chemical Physics Letters, Vol. 487, Issue 4-6
Membranes based on polymer miscibility for selective transport and separation of metallic ions
journal, August 2017
- Zioui, Djamila; Arous, Omar; Mameri, Nabil
- Journal of Hazardous Materials, Vol. 336
Pair collisions of fluid-filled elastic capsules in shear flow: Effects of membrane properties and polymer additives
journal, December 2010
- Pranay, Pratik; Anekal, Samartha G.; Hernandez-Ortiz, Juan P.
- Physics of Fluids, Vol. 22, Issue 12
Selective transport and simultaneous separation of Cu(II), Zn(II) and Mg(II) using a dual polymer inclusion membrane system
journal, February 2017
- Wang, Duo; Hu, Jiugang; Liu, Dabiao
- Journal of Membrane Science, Vol. 524
Hydrodynamic interactions in long chain polymers: Application of the Chebyshev polynomial approximation in stochastic simulations
journal, August 2000
- Jendrejack, Richard M.; Graham, Michael D.; de Pablo, Juan J.
- The Journal of Chemical Physics, Vol. 113, Issue 7
On the development of proton conducting polymer membranes for hydrogen and methanol fuel cells
journal, April 2001
- Kreuer, K. D.
- Journal of Membrane Science, Vol. 185, Issue 1, p. 29-39
Molecular Dynamics Study of the Morphology of Hydrated Perfluorosulfonic Acid Polymer Membranes
journal, November 2016
- Kuo, An-Tsung; Shinoda, Wataru; Okazaki, Susumu
- The Journal of Physical Chemistry C, Vol. 120, Issue 45
A review on water fault diagnosis of PEMFC associated with the pressure drop
journal, July 2016
- Pei, Pucheng; Li, Yuehua; Xu, Huachi
- Applied Energy, Vol. 173
Ion Percolation and Insulator-to-Conductor Transition in Nafion Perfluorosulfonic Acid Membranes
journal, January 1980
- Hsu, William Y.; Barkley, John R.; Meakin, Paul
- Macromolecules, Vol. 13, Issue 1
Mathematical modeling of polymer electrolyte fuel cells
journal, September 2005
- Sousa, Ruy; Gonzalez, Ernesto R.
- Journal of Power Sources, Vol. 147, Issue 1-2
Effect that the chemical structure of ionomer has on the morphology of water channels of ion-exchange membranes: A mesoscopic simulation
journal, August 2011
- Veselov, I. N.; Komarov, P. V.
- Nanotechnologies in Russia, Vol. 6, Issue 7-8
Review and comparison of approaches to proton exchange membrane fuel cell modeling
journal, September 2005
- Cheddie, Denver; Munroe, Norman
- Journal of Power Sources, Vol. 147, Issue 1-2
Diaphragm cell for high-temperature diffusion measurements. Tracer Diffusion coefficients for water to 363 K
journal, January 1989
- 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
Stochastic simulations of DNA in flow: Dynamics and the effects of hydrodynamic interactions
journal, May 2002
- Jendrejack, Richard M.; de Pablo, Juan J.; Graham, Michael D.
- The Journal of Chemical Physics, Vol. 116, Issue 17
Electrostatic interaction between two spherical colloidal particles
journal, September 1994
- Ohshima, Hiroyuki
- Advances in Colloid and Interface Science, Vol. 53
Presentation of Large DNA Molecules for Analysis as Nanoconfined Dumbbells
journal, October 2013
- Kounovsky-Shafer, Kristy L.; Hernández-Ortiz, Juan P.; Jo, Kyubong
- Macromolecules, Vol. 46, Issue 20
Impact of degree of sulfonation on microstructure, thermal, thermomechanical and physicochemical properties of sulfonated poly ether ether ketone
journal, January 2017
- Banerjee, Soma; Kar, Kamal K.
- Polymer, Vol. 109
Proton generation and transport in the fuel cell environment: atomistic computer simulations
journal, December 2007
- Spohr, Eckhard
- Journal of Computer-Aided Materials Design, Vol. 14, Issue S1
Monte Carlo simulations of a simple lattice model of polymer electrolyte membranes
journal, December 2007
- Spohr, Eckhard
- Journal of Molecular Liquids, Vol. 136, Issue 3
Depletion layer formation in suspensions of elastic capsules in Newtonian and viscoelastic fluids
journal, June 2012
- Pranay, Pratik; Henríquez-Rivera, Rafael G.; Graham, Michael D.
- Physics of Fluids, Vol. 24, Issue 6
Simulation of hydrodynamically interacting particles near a no-slip boundary
journal, November 2007
- Swan, James W.; Brady, John F.
- Physics of Fluids, Vol. 19, Issue 11
MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups
journal, October 2006
- Dokmaisrijan, Supaporn; Spohr, Eckhard
- Journal of Molecular Liquids, Vol. 129, Issue 1-2
Accurate analytic expressions for the surface charge density/surface potential relationship and double-layer potential distribution for a spherical colloidal particle
journal, November 1982
- Ohshima, Hiroyuki; Healy, Thomas W.; White, Lee R.
- Journal of Colloid and Interface Science, Vol. 90, Issue 1
Proton transfer and the mobilities of the H + and OH − ions from studies of a dissociating model for water
journal, September 2011
- Lee, Song Hi; Rasaiah, Jayendran C.
- The Journal of Chemical Physics, Vol. 135, Issue 12
Dipole-induced self-assembly of helical β-peptides
journal, July 2008
- Miller, Clark A.; Hernández-Ortiz, Juan P.; Abbott, Nicholas L.
- The Journal of Chemical Physics, Vol. 129, Issue 1
Simulation of equivalent weight dependence of Nafion morphologies and predicted trends regarding water diffusion
journal, March 2009
- Dorenbos, Gert; Suga, Yoshinori
- Journal of Membrane Science, Vol. 330, Issue 1-2
Toward a Predictive Understanding of Water and Charge Transport in Proton Exchange Membranes
journal, March 2011
- Esai Selvan, Myvizhi; Calvo-Muñoz, Elisa; Keffer, David J.
- The Journal of Physical Chemistry B, Vol. 115, Issue 12
Approaches and Recent Development of Polymer Electrolyte Membranes for Fuel Cells Operating above 100 °C
journal, December 2003
- Li, Qingfeng; He, Ronghuan; Jensen, Jens Oluf
- Chemistry of Materials, Vol. 15, Issue 26
Ion transport and clustering in nafion perfluorinated membranes
journal, February 1983
- Hsu, William Y.; Gierke, Timothy D.
- Journal of Membrane Science, Vol. 13, Issue 3
Parallel cylindrical water nanochannels in Nafion fuel-cell membranes
journal, December 2007
- Schmidt-Rohr, Klaus; Chen, Qiang
- Nature Materials, Vol. 7, Issue 1
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
journal, March 2006
- Goddard, W.; Merinov, B.; van Duin, A.
- Molecular Simulation, Vol. 32, Issue 3-4
Particle motion between parallel walls: Hydrodynamics and simulation
journal, October 2010
- Swan, James W.; Brady, John F.
- Physics of Fluids, Vol. 22, Issue 10
Mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) and Nafion
journal, January 2010
- Komarov, Pavel V.; Veselov, Igor N.; Chu, Peter P.
- Soft Matter, Vol. 6, Issue 16
Dissipative particle dynamics approach for nano-scale membrane structure reconstruction and water diffusion coefficient estimation
journal, January 2015
- Johansson, Erik O.; Yamada, Toru; Sundén, Bengt
- International Journal of Hydrogen Energy, Vol. 40, Issue 4
Hydrodynamic effects on the translocation rate of a polymer through a pore
journal, July 2009
- Hernández-Ortiz, Juan P.; Chopra, Manan; Geier, Stephanie
- The Journal of Chemical Physics, Vol. 131, Issue 4
Concentration dependence of the interfacial depletion layer thickness for polymer solutions in contact with nonadsorbing walls
journal, January 1986
- Ausserre, D.; Hervet, H.; Rondelez, F.
- Macromolecules, Vol. 19, Issue 1
Sulfonated polyether ether ketone and hydrated tin oxide proton conducting composites for direct methanol fuel cell applications
journal, April 2008
- Mecheri, Barbara; D’Epifanio, Alessandra; Traversa, Enrico
- Journal of Power Sources, Vol. 178, Issue 2
A smooth particle mesh Ewald method
journal, November 1995
- Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
- The Journal of Chemical Physics, Vol. 103, Issue 19
Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921
- Ewald, P. P.
- Annalen der Physik, Vol. 369, Issue 3
Raman Microspectroscopy as a Useful Tool for In Situ and Operando Studies of Water Transport in Perfluorosulfonic Membranes for PEMFCs
journal, February 2014
- Deabate, S.; Huguet, P.; Morin, A.
- Fuel Cells, Vol. 14, Issue 5
Supported protic-ionic-liquid membranes with facilitated transport mechanism for the selective separation of CO2
journal, April 2017
- Zhang, Xiao-Min; Tu, Zhuo-Heng; Li, He
- Journal of Membrane Science, Vol. 527
Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes
journal, April 2006
- Wescott, James T.; Qi, Yue; Subramanian, Lalitha
- The Journal of Chemical Physics, Vol. 124, Issue 13
The Design and Implementation of FFTW3
journal, February 2005
- Frigo, M.; Johnson, S. G.
- Proceedings of the IEEE, Vol. 93, Issue 2
Parallel O ( N ) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries
journal, June 2017
- Zhao, Xujun; Li, Jiyuan; Jiang, Xikai
- The Journal of Chemical Physics, Vol. 146, Issue 24
Electrostatic confinement and manipulation of DNA molecules for genome analysis
journal, December 2017
- Kounovsky-Shafer, Kristy L.; Hernandez-Ortiz, Juan P.; Potamousis, Konstantinos
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 51
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
- Peng, Z.; Huguet, P.; Deabate, S.
- Journal of Raman Spectroscopy, Vol. 44, Issue 2