Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation

K. Ishikawa; Takuya Mabuchi; T. Tokumasu

doi:10.1149/09809.0439ecst

Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation

K. Ishikawa, Takuya Mabuchi, T. Tokumasu

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We analyzed the transport properties of cerium ions, which are added to improve the chemical durability of a polymer electrolyte membrane (PEM), using molecular dynamics simulations. A system of the PEM in which incorporate cerium ions are incorporated and water flow is set was constructed to investigate the convective ion transport properties. At a low water contents, cerium ions are hardly affected by water flow. This is because many cerium ions are trapped by sulfonate group of Nafion polymer and the connectivity of water cluster is low. As the water contents increase, free cerium ions without being trapped by sulfonate groups increase and water clusters are connected and the cluster size increases. Hence, cerium ions are easily affected by water convection at high water contents.

Original language	English
Title of host publication	PRiME 2020
Subtitle of host publication	Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20)
Editors	K. Swider-Lyons, H. Uchida, P. N. Pintauro, W. Mustain, F. Buechi, B. S. Pivovar, C. A. Rice, J. M. Fenton, P. Strasser, K. E. Ayers, A. Z. Weber, R. A. Mantz, H. Xu, S. Mitsushima, E. Kjeang, T. J. Schmidt, B. Lakshmanan, A. Kusoglu, H. Jia, D. J. Jones, D. H. Ha, S. K. Kim
Publisher	IOP Publishing Ltd.
Pages	439-446
Number of pages	8
Edition	9
ISBN (Electronic)	9781607685395
DOIs	https://doi.org/10.1149/09809.0439ecst
Publication status	Published - 2020
Event	Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200 - Honolulu, United States Duration: 2020 Oct 4 → 2020 Oct 9

Publication series

Name	ECS Transactions
Number	9
Volume	98
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Conference

Conference	Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200
Country	United States
City	Honolulu
Period	20/10/4 → 20/10/9

ASJC Scopus subject areas

Engineering(all)

Access to Document

10.1149/09809.0439ecst

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Ishikawa, K., Mabuchi, T., & Tokumasu, T. (2020). Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation. In K. Swider-Lyons, H. Uchida, P. N. Pintauro, W. Mustain, F. Buechi, B. S. Pivovar, C. A. Rice, J. M. Fenton, P. Strasser, K. E. Ayers, A. Z. Weber, R. A. Mantz, H. Xu, S. Mitsushima, E. Kjeang, T. J. Schmidt, B. Lakshmanan, A. Kusoglu, H. Jia, D. J. Jones, D. H. Ha, ... S. K. Kim (Eds.), PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20) (9 ed., pp. 439-446). (ECS Transactions; Vol. 98, No. 9). IOP Publishing Ltd.. https://doi.org/10.1149/09809.0439ecst

Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation. / Ishikawa, K.; Mabuchi, Takuya ; Tokumasu, T.

PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). ed. / K. Swider-Lyons; H. Uchida; P. N. Pintauro; W. Mustain; F. Buechi; B. S. Pivovar; C. A. Rice; J. M. Fenton; P. Strasser; K. E. Ayers; A. Z. Weber; R. A. Mantz; H. Xu; S. Mitsushima; E. Kjeang; T. J. Schmidt; B. Lakshmanan; A. Kusoglu; H. Jia; D. J. Jones; D. H. Ha; S. K. Kim. 9. ed. IOP Publishing Ltd., 2020. p. 439-446 (ECS Transactions; Vol. 98, No. 9).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Ishikawa, K, Mabuchi, T & Tokumasu, T 2020, Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation. in K Swider-Lyons, H Uchida, PN Pintauro, W Mustain, F Buechi, BS Pivovar, CA Rice, JM Fenton, P Strasser, KE Ayers, AZ Weber, RA Mantz, H Xu, S Mitsushima, E Kjeang, TJ Schmidt, B Lakshmanan, A Kusoglu, H Jia, DJ Jones, DH Ha & SK Kim (eds), PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). 9 edn, ECS Transactions, no. 9, vol. 98, IOP Publishing Ltd., pp. 439-446, Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200, Honolulu, United States, 20/10/4. https://doi.org/10.1149/09809.0439ecst

Ishikawa K, Mabuchi T , Tokumasu T. Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation. In Swider-Lyons K, Uchida H, Pintauro PN, Mustain W, Buechi F, Pivovar BS, Rice CA, Fenton JM, Strasser P, Ayers KE, Weber AZ, Mantz RA, Xu H, Mitsushima S, Kjeang E, Schmidt TJ, Lakshmanan B, Kusoglu A, Jia H, Jones DJ, Ha DH, Kim SK, editors, PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). 9 ed. IOP Publishing Ltd. 2020. p. 439-446. (ECS Transactions; 9). https://doi.org/10.1149/09809.0439ecst

Ishikawa, K. ; Mabuchi, Takuya ; Tokumasu, T. / Analysis of the influence of cerium ions on mass transport properties in polymer electrolyte membrane by molecular dynamics simulation. PRiME 2020: Polymer Electrolyte Fuel Cells and Electrolyzers 20 (PEFC and E 20). editor / K. Swider-Lyons ; H. Uchida ; P. N. Pintauro ; W. Mustain ; F. Buechi ; B. S. Pivovar ; C. A. Rice ; J. M. Fenton ; P. Strasser ; K. E. Ayers ; A. Z. Weber ; R. A. Mantz ; H. Xu ; S. Mitsushima ; E. Kjeang ; T. J. Schmidt ; B. Lakshmanan ; A. Kusoglu ; H. Jia ; D. J. Jones ; D. H. Ha ; S. K. Kim. 9. ed. IOP Publishing Ltd., 2020. pp. 439-446 (ECS Transactions; 9).

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abstract = "We analyzed the transport properties of cerium ions, which are added to improve the chemical durability of a polymer electrolyte membrane (PEM), using molecular dynamics simulations. A system of the PEM in which incorporate cerium ions are incorporated and water flow is set was constructed to investigate the convective ion transport properties. At a low water contents, cerium ions are hardly affected by water flow. This is because many cerium ions are trapped by sulfonate group of Nafion polymer and the connectivity of water cluster is low. As the water contents increase, free cerium ions without being trapped by sulfonate groups increase and water clusters are connected and the cluster size increases. Hence, cerium ions are easily affected by water convection at high water contents.",

author = "K. Ishikawa and Takuya Mabuchi and T. Tokumasu",

note = "Funding Information: This research was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan. We used the integrated super computation system at the Institute of Fluid Science of Tohoku University.; Pacific Rim Meeting on Electrochemical and Solid State Science 2020, PRiME 200 ; Conference date: 04-10-2020 Through 09-10-2020",

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AU - Mabuchi, Takuya

AU - Tokumasu, T.

N1 - Funding Information: This research was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan. We used the integrated super computation system at the Institute of Fluid Science of Tohoku University.

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N2 - We analyzed the transport properties of cerium ions, which are added to improve the chemical durability of a polymer electrolyte membrane (PEM), using molecular dynamics simulations. A system of the PEM in which incorporate cerium ions are incorporated and water flow is set was constructed to investigate the convective ion transport properties. At a low water contents, cerium ions are hardly affected by water flow. This is because many cerium ions are trapped by sulfonate group of Nafion polymer and the connectivity of water cluster is low. As the water contents increase, free cerium ions without being trapped by sulfonate groups increase and water clusters are connected and the cluster size increases. Hence, cerium ions are easily affected by water convection at high water contents.

AB - We analyzed the transport properties of cerium ions, which are added to improve the chemical durability of a polymer electrolyte membrane (PEM), using molecular dynamics simulations. A system of the PEM in which incorporate cerium ions are incorporated and water flow is set was constructed to investigate the convective ion transport properties. At a low water contents, cerium ions are hardly affected by water flow. This is because many cerium ions are trapped by sulfonate group of Nafion polymer and the connectivity of water cluster is low. As the water contents increase, free cerium ions without being trapped by sulfonate groups increase and water clusters are connected and the cluster size increases. Hence, cerium ions are easily affected by water convection at high water contents.

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