Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film

Koichi Kobayashi; Takuya Mabuchi; Gen Inoue; Takashi Tokumasu

doi:10.1149/08613.0469ecst

Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film

Koichi Kobayashi, Takuya Mabuchi, Gen Inoue, Takashi Tokumasu

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

3 Citations (Scopus)

Abstract

In order to improve cell performance of polymer electrolyte fuel cells, it is important to understand mass transport phenomena at the nanoscale. In this study, we have investigated the effects of thickness of ionomer thin films on proton diffusivity using molecular dynamics simulations. We have obtained self-diffusion coefficient of protons, maximum cluster lengths corresponding to connectivity of water clusters, and water density distributions at different ionomer thickness. As a result, we found that at high water contents, proton diffusion coefficients have a little relationship with ionomer thickness, whereas at low water contents, proton diffusion coefficients show a peak with the ionomer thickness of around seven nm. The maximum cluster lengths show the similar trends as the proton diffusion coefficient.

Original language	English
Title of host publication	ECS Transactions
Editors	D.J. Jones, H. Gasteiger, H. Uchida, T.J. Schmidt, F. Buechi, K.E. Swider-Lyons, B.S. Pivovar, P.N. Pintauro, V.K. Ramani, J.M. Fenton, P. Strasser, K.E. Ayers, A.Z. Weber, T.F. Fuller, R.A. Mantz, H. Xu, C. Coutanceau, S. Mitsushima, S. Narayan, P. Shirvanian, Y.-T. Kim, Y. Gochi-Ponce
Publisher	Electrochemical Society Inc.
Pages	469-474
Number of pages	6
Edition	13
ISBN (Electronic)	9781607688600
ISBN (Print)	9781510871731
DOIs	https://doi.org/10.1149/08613.0469ecst
Publication status	Published - 2018
Externally published	Yes
Event	Symposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting - Cancun, Mexico Duration: 2018 Sep 30 → 2018 Oct 4

Publication series

Name	ECS Transactions
Number	13
Volume	86
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Other

Other	Symposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting
Country/Territory	Mexico
City	Cancun
Period	18/9/30 → 18/10/4

ASJC Scopus subject areas

Engineering(all)

Access to Document

10.1149/08613.0469ecst

Cite this

Kobayashi, K., Mabuchi, T., Inoue, G., & Tokumasu, T. (2018). Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film. In D. J. Jones, H. Gasteiger, H. Uchida, T. J. Schmidt, F. Buechi, K. E. Swider-Lyons, B. S. Pivovar, P. N. Pintauro, V. K. Ramani, J. M. Fenton, P. Strasser, K. E. Ayers, A. Z. Weber, T. F. Fuller, R. A. Mantz, H. Xu, C. Coutanceau, S. Mitsushima, S. Narayan, P. Shirvanian, Y-T. Kim, ... Y. Gochi-Ponce (Eds.), ECS Transactions (13 ed., pp. 469-474). (ECS Transactions; Vol. 86, No. 13). Electrochemical Society Inc.. https://doi.org/10.1149/08613.0469ecst

Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film. / Kobayashi, Koichi; Mabuchi, Takuya; Inoue, Gen; Tokumasu, Takashi.

ECS Transactions. ed. / D.J. Jones; H. Gasteiger; H. Uchida; T.J. Schmidt; F. Buechi; K.E. Swider-Lyons; B.S. Pivovar; P.N. Pintauro; V.K. Ramani; J.M. Fenton; P. Strasser; K.E. Ayers; A.Z. Weber; T.F. Fuller; R.A. Mantz; H. Xu; C. Coutanceau; S. Mitsushima; S. Narayan; P. Shirvanian; Y.-T. Kim; Y. Gochi-Ponce. 13. ed. Electrochemical Society Inc., 2018. p. 469-474 (ECS Transactions; Vol. 86, No. 13).

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

Kobayashi, K, Mabuchi, T, Inoue, G & Tokumasu, T 2018, Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film. in DJ Jones, H Gasteiger, H Uchida, TJ Schmidt, F Buechi, KE Swider-Lyons, BS Pivovar, PN Pintauro, VK Ramani, JM Fenton, P Strasser, KE Ayers, AZ Weber, TF Fuller, RA Mantz, H Xu, C Coutanceau, S Mitsushima, S Narayan, P Shirvanian, Y-T Kim & Y Gochi-Ponce (eds), ECS Transactions. 13 edn, ECS Transactions, no. 13, vol. 86, Electrochemical Society Inc., pp. 469-474, Symposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting, Cancun, Mexico, 18/9/30. https://doi.org/10.1149/08613.0469ecst

Kobayashi K, Mabuchi T, Inoue G, Tokumasu T. Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film. In Jones DJ, Gasteiger H, Uchida H, Schmidt TJ, Buechi F, Swider-Lyons KE, Pivovar BS, Pintauro PN, Ramani VK, Fenton JM, Strasser P, Ayers KE, Weber AZ, Fuller TF, Mantz RA, Xu H, Coutanceau C, Mitsushima S, Narayan S, Shirvanian P, Kim Y-T, Gochi-Ponce Y, editors, ECS Transactions. 13 ed. Electrochemical Society Inc. 2018. p. 469-474. (ECS Transactions; 13). https://doi.org/10.1149/08613.0469ecst

Kobayashi, Koichi ; Mabuchi, Takuya ; Inoue, Gen ; Tokumasu, Takashi. / Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film. ECS Transactions. editor / D.J. Jones ; H. Gasteiger ; H. Uchida ; T.J. Schmidt ; F. Buechi ; K.E. Swider-Lyons ; B.S. Pivovar ; P.N. Pintauro ; V.K. Ramani ; J.M. Fenton ; P. Strasser ; K.E. Ayers ; A.Z. Weber ; T.F. Fuller ; R.A. Mantz ; H. Xu ; C. Coutanceau ; S. Mitsushima ; S. Narayan ; P. Shirvanian ; Y.-T. Kim ; Y. Gochi-Ponce. 13. ed. Electrochemical Society Inc., 2018. pp. 469-474 (ECS Transactions; 13).

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abstract = "In order to improve cell performance of polymer electrolyte fuel cells, it is important to understand mass transport phenomena at the nanoscale. In this study, we have investigated the effects of thickness of ionomer thin films on proton diffusivity using molecular dynamics simulations. We have obtained self-diffusion coefficient of protons, maximum cluster lengths corresponding to connectivity of water clusters, and water density distributions at different ionomer thickness. As a result, we found that at high water contents, proton diffusion coefficients have a little relationship with ionomer thickness, whereas at low water contents, proton diffusion coefficients show a peak with the ionomer thickness of around seven nm. The maximum cluster lengths show the similar trends as the proton diffusion coefficient.",

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AB - In order to improve cell performance of polymer electrolyte fuel cells, it is important to understand mass transport phenomena at the nanoscale. In this study, we have investigated the effects of thickness of ionomer thin films on proton diffusivity using molecular dynamics simulations. We have obtained self-diffusion coefficient of protons, maximum cluster lengths corresponding to connectivity of water clusters, and water density distributions at different ionomer thickness. As a result, we found that at high water contents, proton diffusion coefficients have a little relationship with ionomer thickness, whereas at low water contents, proton diffusion coefficients show a peak with the ionomer thickness of around seven nm. The maximum cluster lengths show the similar trends as the proton diffusion coefficient.

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Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film

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