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 proceedingConference contribution

1 Citation (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 languageEnglish
Title of host publicationECS Transactions
EditorsC. Coutanceau, S. Narayan, Y.-T. Kim, Y. Gochi-Ponce, B.S. Pivovar, T.F. Fuller, R.A. Mantz, P. Shirvanian, D.J. Jones, F. Buechi, V.K. Ramani, J.M. Fenton, K.E. Swider-Lyons, T.J. Schmidt, K.E. Ayers, A.Z. Weber, P.N. Pintauro, P. Strasser, H. Xu, S. Mitsushima, H. Gasteiger, H. Uchida
PublisherElectrochemical Society Inc.
Pages469-474
Number of pages6
Edition13
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - Jan 1 2018
EventSymposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting - Cancun, Mexico
Duration: Sep 30 2018Oct 4 2018

Publication series

NameECS Transactions
Number13
Volume86
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

Other

OtherSymposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting
CountryMexico
CityCancun
Period9/30/1810/4/18

Fingerprint

Ionomers
Molecular dynamics
Protons
Mass transfer
Thin films
Water content
Fuel cells
Water
Electrolytes
Computer simulation
Polymers

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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

Research output: Chapter in Book/Report/Conference proceedingConference 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 C Coutanceau, S Narayan, Y-T Kim, Y Gochi-Ponce, BS Pivovar, TF Fuller, RA Mantz, P Shirvanian, DJ Jones, F Buechi, VK Ramani, JM Fenton, KE Swider-Lyons, TJ Schmidt, KE Ayers, AZ Weber, PN Pintauro, P Strasser, H Xu, S Mitsushima, H Gasteiger & H Uchida (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, 9/30/18. 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 Coutanceau C, Narayan S, Kim Y-T, Gochi-Ponce Y, Pivovar BS, Fuller TF, Mantz RA, Shirvanian P, Jones DJ, Buechi F, Ramani VK, Fenton JM, Swider-Lyons KE, Schmidt TJ, Ayers KE, Weber AZ, Pintauro PN, Strasser P, Xu H, Mitsushima S, Gasteiger H, Uchida H, 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 / C. Coutanceau ; S. Narayan ; Y.-T. Kim ; Y. Gochi-Ponce ; B.S. Pivovar ; T.F. Fuller ; R.A. Mantz ; P. Shirvanian ; D.J. Jones ; F. Buechi ; V.K. Ramani ; J.M. Fenton ; K.E. Swider-Lyons ; T.J. Schmidt ; K.E. Ayers ; A.Z. Weber ; P.N. Pintauro ; P. Strasser ; H. Xu ; S. Mitsushima ; H. Gasteiger ; H. Uchida. 13. ed. Electrochemical Society Inc., 2018. pp. 469-474 (ECS Transactions; 13).
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