Relationship between Proton Transport and Morphology of Perfluorosulfonic Acid Membranes: A Reactive Molecular Dynamics Approach

The Journal of Physical Chemistry. B
Takuya Mabuchi, Takashi Tokumasu

Abstract

A reactive molecular dynamics simulation has been performed for the characterization of the relationship between proton transport and water clustering in polymer electrolyte membranes. We have demonstrated that the anharmonic two-state empirical valence bond model is capable of describing efficiently excess proton transport through the Grotthuss hopping mechanism within the simplicity of the theoretical framework. To explore the long-time diffusion behavior in perfluorosulfonic acid membranes with statistical certainty, simulations that are longer than 10 ns are needed. The contribution of the Grotthuss mechanism to the proton transport yields a larger fraction compared to the vehicular mechanism, when the estimated percolation threshold of λ = 5.6 is surpassed. The cluster analyses elicit a consistent outlook in regard to the relationship between the connectivity and the confinement of water clusters and proton transport. The cluster growth behavior findings reveal that, below the percolation threshold, the water domains grow along the channel length to form the connected, elongated clusters, thus contributing to an increase in connectivity and a decrease in confinement, whereas above the percolation threshold the channel widt...Continue Reading

References

Sep 15, 1973·Journal of Molecular Biology·A Shrake, J A Rupley
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Mar 31, 2006·The Journal of Physical Chemistry. a·Liuming YanJorge M Seminario
Sep 15, 2006·The Journal of Physical Chemistry. B·Matt K Petersen, Gregory A Voth
Feb 10, 2007·The Journal of Physical Chemistry. B·Shengting CuiWilliam V Steele
Mar 10, 2007·Physical Chemistry Chemical Physics : PCCP·Lívia B PártayAlla Oleinikova
Jun 22, 2007·The Journal of Physical Chemistry. B·R DevanathanM Dupuis
Dec 7, 2007·Journal of the American Chemical Society·Ivan BrovchenkoAlexey K Mazur
Dec 31, 2008·The Journal of Physical Chemistry. B·Detlef W M HofmannMichele Vittadello
Feb 18, 2010·The Journal of Physical Chemistry. B·Craig K Knox, Gregory A Voth
Mar 9, 2010·Chemistry of Materials : a Publication of the American Chemical Society·Alessandra D'EpifanioSteve Greenbaum
Apr 21, 2010·The Journal of Physical Chemistry. B·Jaanus KaroDaniel Brandell
Sep 24, 2010·The Journal of Physical Chemistry. B·Ram DevanathanVolkhard Helms
Mar 10, 2011·The Journal of Physical Chemistry. B·Myvizhi Esai SelvanDavid J Keffer
Mar 17, 2011·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Elisa M Calvo-MuñozTakeshi Egami
Apr 23, 2011·The Journal of Physical Chemistry. B·Shulu Feng, Gregory A Voth
Sep 15, 2014·The Journal of Chemical Physics·Takuya Mabuchi, Takashi Tokumasu
Jul 15, 2015·The Journal of Chemical Physics·Takuya MabuchiTakashi Tokumasu
Aug 19, 2015·The Journal of Physical Chemistry Letters·John Savage, Gregory A Voth
Sep 12, 2015·Journal of Nanoscience and Nanotechnology·Takuya Mabuchi, Takashi Tokumasu
Jan 24, 2017·Chemical Reviews·Ahmet Kusoglu, Adam Z Weber

❮ Previous
Next ❯

Citations

Sep 16, 2019·The Journal of Chemical Physics·Jennifer A ClarkAmalie L Frischknecht
Dec 16, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Nina I GirichevaGeorgiy V Girichev
Apr 23, 2021·The Journal of Physical Chemistry. B·Sharon Hammes-Schiffer

❮ Previous
Next ❯

Related Concepts

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.

Related Papers

Journal of Nanoscience and Nanotechnology
Takuya Mabuchi, Takashi Tokumasu
The Journal of Physical Chemistry. B
Zhen CaoGregory A Voth
The Journal of Physical Chemistry Letters
John Savage, Gregory A Voth
© 2022 Meta ULC. All rights reserved