Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls

Joji Aochi; Takuya Mabuchi; Takashi Tokumasu

doi:10.1149/07514.0607ecst

Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls

Joji Aochi, Takuya Mabuchi, Takashi Tokumasu

Nanoscale Flow Research Division

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

Abstract

Molecular dynamic simulations were carried out to investigate the effects of wettability of carbon supports and the thickness of thin films on proton transport. The simplified Lennard-Jones (LJ) wall model was used as the support model, which allows us to reproduce different hydrophobic walls by just tuning the LJ parameters. The thickness dependence was investigated in the observed thickness range in a catalyst layer: 4 and 10 nm. The proton transport property was evaluated in terms of self-diffusion coefficients (DH+) and water cluster structures formed in the thin films. The obtained DH+ indicated that the DH+ increases with increasing hydrophobicity of the wall. It is also indicated that, for the high hydrophobic wall case, the DH+ decreases with increasing the thickness of thin films, while, for the low hydrophobic wall case, the DH+ is almost the same. It was confirmed that these trends were associated with the water structures formed in the thin films, i.e., water-layer-like structures are formed when the DH+ are larger.

Original language	English
Title of host publication	Polymer Electrolyte Fuel Cells 16, PEFC 16
Editors	D. J. Jones, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, K. Shinohara
Publisher	Electrochemical Society Inc.
Pages	607-614
Number of pages	8
Edition	14
ISBN (Electronic)	9781607685395
DOIs	https://doi.org/10.1149/07514.0607ecst
Publication status	Published - 2016 Jan 1
Event	Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting - Honolulu, United States Duration: 2016 Oct 2 → 2016 Oct 7

Publication series

Name	ECS Transactions
Number	14
Volume	75
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Other

Other	Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting
Country	United States
City	Honolulu
Period	16/10/2 → 16/10/7

ASJC Scopus subject areas

Engineering(all)

Access to Document

10.1149/07514.0607ecst

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Aochi, J., Mabuchi, T., & Tokumasu, T. (2016). Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls. In D. J. Jones, F. N. Buchi, B. S. Pivovar, T. F. Fuller, A. Z. Weber, L. Zhuang, C. Coutanceau, P. N. Pintauro, K. E. Ayers, V. K. Ramani, P. Strasser, R. A. Mantz, S. R. Narayanan, S. Mitsushima, T. J. Schmidt, S. G. Sun, H. Uchida, H. A. Gasteiger, K. Swider-Lyons, J. M. Fenton, Y. T. Kim, K. A. Perry, P. Shirvanian, ... K. Shinohara (Eds.), Polymer Electrolyte Fuel Cells 16, PEFC 16 (14 ed., pp. 607-614). (ECS Transactions; Vol. 75, No. 14). Electrochemical Society Inc.. https://doi.org/10.1149/07514.0607ecst

Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls. / Aochi, Joji; Mabuchi, Takuya ; Tokumasu, Takashi.

Polymer Electrolyte Fuel Cells 16, PEFC 16. ed. / D. J. Jones; F. N. Buchi; B. S. Pivovar; T. F. Fuller; A. Z. Weber; L. Zhuang; C. Coutanceau; P. N. Pintauro; K. E. Ayers; V. K. Ramani; P. Strasser; R. A. Mantz; S. R. Narayanan; S. Mitsushima; T. J. Schmidt; S. G. Sun; H. Uchida; H. A. Gasteiger; K. Swider-Lyons; J. M. Fenton; Y. T. Kim; K. A. Perry; P. Shirvanian; K. Shinohara. 14. ed. Electrochemical Society Inc., 2016. p. 607-614 (ECS Transactions; Vol. 75, No. 14).

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

Aochi, J, Mabuchi, T & Tokumasu, T 2016, Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls. in DJ Jones, FN Buchi, BS Pivovar, TF Fuller, AZ Weber, L Zhuang, C Coutanceau, PN Pintauro, KE Ayers, VK Ramani, P Strasser, RA Mantz, SR Narayanan, S Mitsushima, TJ Schmidt, SG Sun, H Uchida, HA Gasteiger, K Swider-Lyons, JM Fenton, YT Kim, KA Perry, P Shirvanian & K Shinohara (eds), Polymer Electrolyte Fuel Cells 16, PEFC 16. 14 edn, ECS Transactions, no. 14, vol. 75, Electrochemical Society Inc., pp. 607-614, Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting, Honolulu, United States, 16/10/2. https://doi.org/10.1149/07514.0607ecst

Aochi J, Mabuchi T , Tokumasu T. Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls. In Jones DJ, Buchi FN, Pivovar BS, Fuller TF, Weber AZ, Zhuang L, Coutanceau C, Pintauro PN, Ayers KE, Ramani VK, Strasser P, Mantz RA, Narayanan SR, Mitsushima S, Schmidt TJ, Sun SG, Uchida H, Gasteiger HA, Swider-Lyons K, Fenton JM, Kim YT, Perry KA, Shirvanian P, Shinohara K, editors, Polymer Electrolyte Fuel Cells 16, PEFC 16. 14 ed. Electrochemical Society Inc. 2016. p. 607-614. (ECS Transactions; 14). https://doi.org/10.1149/07514.0607ecst

Aochi, Joji ; Mabuchi, Takuya ; Tokumasu, Takashi. / Molecular dynamics study on proton transport in supported nafion ionomer thin films on lennard-jones walls. Polymer Electrolyte Fuel Cells 16, PEFC 16. editor / D. J. Jones ; F. N. Buchi ; B. S. Pivovar ; T. F. Fuller ; A. Z. Weber ; L. Zhuang ; C. Coutanceau ; P. N. Pintauro ; K. E. Ayers ; V. K. Ramani ; P. Strasser ; R. A. Mantz ; S. R. Narayanan ; S. Mitsushima ; T. J. Schmidt ; S. G. Sun ; H. Uchida ; H. A. Gasteiger ; K. Swider-Lyons ; J. M. Fenton ; Y. T. Kim ; K. A. Perry ; P. Shirvanian ; K. Shinohara. 14. ed. Electrochemical Society Inc., 2016. pp. 607-614 (ECS Transactions; 14).

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