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Journal of Renewable and Sustainable Energy / Volume 1 / Issue 3 / REGULAR ARTICLES

J. Renewable Sustainable Energy 1, 033101 (2009); http://dx.doi.org/10.1063/1.3138922 (14 pages)

A molecular dynamics simulation study of hydrated sulfonated poly(ether ether ketone) for application to polymer electrolyte membrane fuel cells: Effect of water content

Giuseppe Brunello1, Seung Geol Lee2, Seung Soon Jang1, and Yue Qi3

1School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive NW, Atlanta, Georgia 30332-0245, USA
2School of Polymer, Textile and Fiber Engineering, Georgia Institute of Technology, 801 Ferst Drive NW, Atlanta, Georgia 30332-0295, USA
3General Motors R&D Center, MC-480-106-224 30500 Mound Road, Warren, Michigan 48090-9055, USA

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(Received 8 January 2009; accepted 28 April 2009; published online 21 May 2009)

Sulfonated poly(ether ether ketone) (S-PEEK) with 40% of degree of sulfonation was studied using full atomistic molecular dynamics simulation in order to investigate the nanophase-segregated structures, focusing on the sulfonate group and water phase at various water contents such as 10, 13, and 20 wt %. By analyzing the pair correlation function, it is found that as the water solvation of sulfonate groups proceeds more with increasing water content, the distance between sulfonate groups is increased from 4.4 Å (10 wt %) to 4.8 Å (13 wt %) to 5.4 Å (20 wt %), and the hydronium ions (H3O+) become farther apart from the sulfonate groups. The water coordination number for water and the water diffusion are enhanced with increasing water content because the internal structure of the water phase in S-PEEK approaches that of bulk water. Compared to the Nafion and Dendrion membranes, the S-PEEK membrane shows less internal structure in the water phase and smaller water diffusion, indicating that the S-PEEK has less nanophase segregation than the Nafion and Dendrion membranes.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. SIMULATION DETAILS
    1. Force field and simulation parameters
    2. Construction and equilibration of the amorphous membrane
  3. RESULTS AND DISCUSSION
    1. Sulfonate groups: Distribution and solvation
    2. Water phase in the membrane
    3. Water transport
  4. SUMMARY

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KEYWORDS and PACS

Keywords

diffusion, molecular dynamics method, polymer electrolytes, polymers, proton exchange membrane fuel cells, solvation, water

PACS

  • 82.47.Nj

    Polymer-electrolyte fuel cells (PEFC)

  • 88.30.pd

    Proton exchange membrane fuel cells (PEM)

  • 82.45.Mp

    Thin layers, films, monolayers, membranes

  • 64.75.Va

    Phase separation and segregation in polymer blends/polymeric solutions

  • 82.35.Jk

    Copolymers, phase transitions, structure

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3138922

PUBLICATION DATA

ISSN

1941-7012 (print)  
1941-7012 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Y. H. Kim, S. S. Jang, and W. A. Goddard, Appl. Phys. Lett. 88, 163112 (2006)APPLAB000088000016163112000001.

    Y. H. Kim, S. S. Jang, and W. A. Goddard III, J. Chem. Phys. 123, 169902 (2005)JCPSA6000123000016169902000001.

    Y. H. Kim, S. S. Jang, and W. A. Goddard III, J. Chem. Phys. 122, 244703 (2005)JCPSA6000122000024244703000001.

    Y. H. Kim, S. S. Jang, Y. H. Jang, and W. A. Goddard III, Phys. Rev. Lett. 94, 156801 (2005).

    W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982)JCPSA6000076000001000637000001.

    S. Nose, J. Chem. Phys. 81, 511 (1984)JCPSA6000081000001000511000001.

    M. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 103, 150 (1995)JCPSA6000103000001000150000001.


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