Molecular modeling studies of polymer electrolytes for power sources

Balbuena, Perla B.; Lamas, Eduardo J.; Wang, Yixuan

doi:10.1016/j.electacta.2005.02.063

Cited by 54 publications

(30 citation statements)

References 29 publications

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“…Initial tests of the force fields showed good agreement with previously published data [6,7,23] indicating that the selected potentials are able to successfully describe the most important properties related to NAFION-NAFION and NAFION-water interactions, such as its vacuum structure and hydrophobic-hydrophilic characteristics [24]. All simulations were carried at 353 K, which corresponds to the PEMFC operational condition.…”

Section: Methodsmentioning

confidence: 77%

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Lamas

Balbuena

2006

Electrochimica Acta

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Section: Methodsmentioning

confidence: 77%

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Lamas

Balbuena

2006

Electrochimica Acta

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“…Balbuena et al 30,31 investigated the transport of oxygen and water at the interface between hydrated Nafion ionomer and a graphitized carbon sheet decorated with Pt particles. They observed that Nafion ionomer and water adsorbed on the surface of the Pt particles.…”

Section: Introductionmentioning

confidence: 99%

“…19,23,26,27 Molecular dynamics (MD) simulations provide valuable insights into microscale structure and transport properties of CLs. [28][29][30][31][32] Malek et al 28 introduced a model based on coarsegrained molecular dynamics to study the self-organized microstructure in CLs. The simulation led to a phase segregated structure consisting of agglomerated carbon particles surrounded by ionomer, water clusters, and solvent.…”

Section: Introductionmentioning

confidence: 99%

“…They found that the surface of the Pt sheet attached to the Nafion membrane was covered with adsorbed Nafion fragments, but there was no wetting and Nafion adsorption on the graphite surface. Since they studied the Nafion fragments detachment from the Nafion membrane and adhesion on the Pt or graphite sheet, their findings are limited to the interface between the Nafion membrane and Pt/C surfaces.Balbuena et al 30,31 investigated the transport of oxygen and water at the interface between hydrated Nafion ionomer and a graphitized carbon sheet decorated with Pt particles. They observed that Nafion ionomer and water adsorbed on the surface of the Pt particles.…”

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confidence: 99%

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Molecular Dynamics Study of Ionomer and Water Adsorption at Carbon Support Materials

et al. 2010

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Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions? Contact the NRC Publications Archive team atPublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1021/jp1034135Access and use of this website and the material on it are subject to the Terms and Conditions set forth at Molecular dynamics study of ionomer and water adsorption at carbon support materials Mashio, Tetsuya; Malek, Kourosh; Eikerling, Michael; Ohma, Atsushi; Kanesaka, Hiroyuki; Shinohara, Kazuhiko http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/droits L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site LISEZ CES CONDITIONS ATTENTIVEMENT AVANT D'UTILISER CE SITE WEB. NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/eng/view/object/?id=e0f8664e-92a9-4fa6-ae25-0e8aa91cf434 http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/voir/objet/?id=e0f8664e-92a9-4fa6-ae25-0e8aa91cf434 Research Center, Nissan Motor Co., Ltd., 1 Natsushima-cho, Yokosuka-shi, Kanagawa 237-8523, Japan, National Research Council Canada Institute for Fuel Cell InnoVation, 4250 Wesbrook Mall, VancouVer, British Columbia V6T 1W5, Canada, and Department of Chemistry, Simon Fraser UniVersity, Burnaby, British Columbia, Canada V5A 1S6 ReceiVed: April 16, 2010; ReVised Manuscript ReceiVed: June 16, 2010 Molecular dynamics simulations were applied to unravel the microscopic structure of Nafion ionomer and water adsorbed at graphitized carbon sheets. The considered molecular model resembles microscopic interfaces at which current generation proceeds in catalyst layers of polymer electrolyte fuel cells. The analysis of equilibrated interfacial configurations shows that Nafion ionomer forms a thin adhesive film on the graphite sheet. At low water content, water molecules form clusters around sulfonic acid groups. At high water content, a continuous water film wets the ionomer surface. The structural analysis of this model did not provide any evidence for interconnected water clusters existing inside the ionomer film, which implies that hydronium ion transport will occur mainly along hydrated ionomer ...

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“…Polyethylene oxide (PEO) based polymer electrolytes have been employed extensively for battery applications since Armand et al have demonstrated the feasibility of using PEO as a potential ion conductive electrolyte [17]. PEO is one of the widely investigated host polymers used for synthesizing SPEs to employ in alkali metal ion-conducting batteries due to its high electrochemical stability, good solvation, complexation and ion dissociation abilities [18][19][20][21][22][23][24][25]. Several researchers have reported about various sodium salt complexes of PEO based polymer electrolytes for sodium ion battery applications [26,27].…”

Section: Introductionmentioning

confidence: 99%

Synergetic effect of TiO₂ nano filler additives on conductivity and dielectric properties of PEO/PVP nanocomposite electrolytes for electrochemical cell applications

Koduru

Kondamareddy

Iliev

et al. 2017

J. Phys.: Conf. Ser.

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Abstract. Sodium-ion conducting PEO/PVP blend based solid polymer electrolyte films complexed with NaIO 4 salt and nano-sized TiO 2 fillers are fabricated by employing a solution casting technique for Na-ion battery applications. Measurements of X-ray diffraction (XRD) and thermogravimetric analysis (TGA) are carried out to investigate the crystallinity and thermal stability of the solid polymer electrolytes. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) studies are performed to understand the modifications in surface morphological features and to evaluate the size and distribution of dispersed nano-sized TiO 2 fillers. The room temperature ionic conductivities of polymer electrolyte films are investigated by impedance analysis in the frequency range 1 MHz -1 Hz. The nano-sized TiO 2 (3 wt%) filled composite electrolyte of 'PEO/PVP/NaIO 4 (10 wt%)' demonstrates a maximum room temperature conductivity of 9.82 X 10 -6 S/cm. The influence of TiO 2 filler on conductivity and dielectric properties are presented in this report.

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Molecular modeling studies of polymer electrolytes for power sources

Cited by 54 publications

References 29 publications

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Molecular Dynamics Study of Ionomer and Water Adsorption at Carbon Support Materials

Synergetic effect of TiO₂ nano filler additives on conductivity and dielectric properties of PEO/PVP nanocomposite electrolytes for electrochemical cell applications

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Molecular modeling studies of polymer electrolytes for power sources

Cited by 54 publications

References 29 publications

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Molecular Dynamics Study of Ionomer and Water Adsorption at Carbon Support Materials

Synergetic effect of TiO2 nano filler additives on conductivity and dielectric properties of PEO/PVP nanocomposite electrolytes for electrochemical cell applications

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Product

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Synergetic effect of TiO₂ nano filler additives on conductivity and dielectric properties of PEO/PVP nanocomposite electrolytes for electrochemical cell applications