Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes

The Journal of Chemical Physics
James T WescottT Weston Capehart

Abstract

Current fuel cell proton exchange membranes rely on a random network of conducting hydrophilic domains to transport protons across the membrane. Despite extensive investigation, details of the structure of the hydrophilic domains in these membranes remain unresolved. In this study a dynamic self-consistent mean field theory has been applied to obtain the morphologies of hydrated perfluorosulfonic acid membranes (equivalent weight of 1100) as a model system for Nafion at several water contents. A coarse-grained mesoscale model was developed by dividing the system into three components: backbone, side chain, and water. The interaction parameters for this model were generated using classical molecular dynamics. The simulated morphology shows phase separated micelles filled with water, surrounded by side chains containing sulfonic groups, and embedded in the fluorocarbon matrix. The size distribution and connectivity of the hydrophilic domains were analyzed and the small angle neutron scattering (SANS) pattern was calculated. At low water content (lambda<6, where lambda is the number of water molecules per sulfonic group) the isolated domains obtained from simulation are nearly spherical with a domain size smaller than that fitted ...Continue Reading

References

Feb 1, 1992·Comparative Biochemistry and Physiology. Comparative Physiology·W van Hoven, D Furstenburg
Jan 1, 1989·Annual Review of Biophysics and Biophysical Chemistry·S McLaughlin
Jun 13, 2002·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Martin O Saar, Michael Manga
Aug 23, 2003·The British Journal of Dermatology·L K HansenK Rasmussen
Jan 27, 2005·Chemical Reviews·Kenneth A Mauritz, Robert B Moore
Jan 1, 1950·Proceedings of the National Academy of Sciences of the United States of America·J H Hildebrand
Jul 13, 2006·The Journal of Physical Chemistry. a·Stephen J Paddison, James A Elliott
Jul 21, 2006·The Journal of Physical Chemistry. B·Matt K PetersenGregory A Voth
Feb 1, 1949·Chemical Reviews·J H HILDEBRAND

❮ Previous
Next ❯

Citations

Jan 22, 2008·Journal of Molecular Modeling·Detlef W M HofmannBruno D'Aguanno
May 19, 2012·Accounts of Chemical Research·Ryan JornGregory A Voth
Jan 5, 2013·The Journal of Physical Chemistry. a·Chen Wang, Stephen J Paddison
Jun 21, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Wenjing ZhangPing Gao
Jul 14, 2007·Physical Chemistry Chemical Physics : PCCP·James A Elliott, Stephen J Paddison
May 15, 2009·Physical Chemistry Chemical Physics : PCCP·Yoong-Kee ChoeShi-Aki Hyodo
Oct 24, 2007·The Journal of Chemical Physics·Elshad Allahyarov, Philip L Taylor
Jun 17, 2008·The Journal of Chemical Physics·Xiaobo JiWencong Lu
Dec 3, 2008·The Journal of Chemical Physics·Kourosh MalekMitsutaka Abe
Sep 15, 2014·The Journal of Chemical Physics·Takuya Mabuchi, Takashi Tokumasu
Jan 10, 2016·The Journal of Chemical Physics·Ming-Tsung LeeAlexander V Neimark
Jan 3, 2016·The Journal of Chemical Physics·Elshad AllahyarovHartmut Löwen
Jan 24, 2017·Chemical Reviews·Ahmet Kusoglu, Adam Z Weber
Apr 22, 2017·The Journal of Physical Chemistry. B·Madhusmita TripathyAbhijit P Deshpande
Aug 27, 2014·The Journal of Physical Chemistry. B·Aleksey Vishnyakov, Alexander V Neimark
Dec 12, 2018·Physical Chemistry Chemical Physics : PCCP·Matthew Brownell, Arun K Nair
Apr 18, 2019·Physical Chemistry Chemical Physics : PCCP·Jarol MolinaJuan P Hernández-Ortiz
Apr 7, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Elshad AllahyarovHartmut Löwen
Nov 7, 2019·Physical Chemistry Chemical Physics : PCCP·Saeed AkbariAli Ahmadpour
May 27, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Elshad AllahyarovHartmut Löwen
May 27, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·E AleksandrovaE Roduner
Mar 22, 2014·Soft Matter·Chen Wang, Stephen J Paddison
Sep 10, 2017·The Journal of Chemical Physics·An-Tsung KuoWataru Shinoda
May 20, 2020·Physical Review. E·Yule Wang, Michael Eikerling
Oct 2, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Elshad Allahyarov, Philip L Taylor
Apr 16, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·P-É A Melchy, M H Eikerling
Apr 7, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Elshad AllahyarovHartmut Löwen
Dec 9, 2009·The Journal of Physical Chemistry. B·Robin L HayesMark E Tuckerman
Feb 8, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Wenjing ZhangPing Gao
Feb 18, 2010·The Journal of Physical Chemistry. B·Craig K Knox, Gregory A Voth
Dec 31, 2008·The Journal of Physical Chemistry. B·Detlef W M HofmannMichele Vittadello
Jan 1, 2009·The Journal of Physical Chemistry. B·Elshad Allahyarov, Philip L Taylor
Aug 14, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Dongsheng WuSteven J Hamrock
Aug 26, 2010·The Journal of Physical Chemistry. B·Chi Hoon ParkYoung Moo Lee
Sep 24, 2010·The Journal of Physical Chemistry. B·Ram DevanathanVolkhard Helms
Jun 9, 2011·The Journal of Physical Chemistry. B·Kourosh Malek, Alejandro A Franco
Aug 2, 2018·The Journal of Physical Chemistry. B·Marielle Soniat, Frances A Houle
Dec 11, 2013·The Journal of Physical Chemistry. B·Ram DevanathanMichel Dupuis

❮ Previous
Next ❯

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.