Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations

T. Mabuchi; T. Tokumasu

doi:10.1149/07514.0631ecst

Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations

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

Abstract

The effects of water cluster structures on proton transport properties have been studied using reactive molecular dynamics simulations. The proton diffusivity and proton distributions have been evaluated in the two hydrophilic cluster structures (i.e., the cylinder model and the lamellar model) that are the most typical proposed morphological models in polymer electrolyte membranes. The proton transport with the Grotthuss mechanism has been incorporated using the modified two-state empirical valence bond (aTS-EVB) model. The diffusion coefficients in each dimension are correlated with the cluster size as well as the type of cluster models. It is found that the proton diffusion coefficients strongly depend on the cluster model and its size. The proton distributions are also investigated to elucidate the proton pathway in each cluster model. Our simulation results provide insight into quantitative information about the water cluster structure dependence of the proton transport properties at an atomic level.

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	631-636
Number of pages	6
Edition	14
ISBN (Electronic)	9781607685395
DOIs	https://doi.org/10.1149/07514.0631ecst
Publication status	Published - 2016
Externally published	Yes
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

10.1149/07514.0631ecst

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Mabuchi, T., & Tokumasu, T. (2016). Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations. 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. 631-636). (ECS Transactions; Vol. 75, No. 14). Electrochemical Society Inc.. https://doi.org/10.1149/07514.0631ecst

Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations. / Mabuchi, T.; Tokumasu, T.

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. 631-636 (ECS Transactions; Vol. 75, No. 14).

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

Mabuchi, T & Tokumasu, T 2016, Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations. 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. 631-636, Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting, Honolulu, United States, 16/10/2. https://doi.org/10.1149/07514.0631ecst

Mabuchi T , Tokumasu T. Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations. 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. 631-636. (ECS Transactions; 14). https://doi.org/10.1149/07514.0631ecst

Mabuchi, T. ; Tokumasu, T. / Effect of water cluster structure on proton transport in proton-exchange membranes using reactive molecular dynamics simulations. 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. 631-636 (ECS Transactions; 14).

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abstract = "The effects of water cluster structures on proton transport properties have been studied using reactive molecular dynamics simulations. The proton diffusivity and proton distributions have been evaluated in the two hydrophilic cluster structures (i.e., the cylinder model and the lamellar model) that are the most typical proposed morphological models in polymer electrolyte membranes. The proton transport with the Grotthuss mechanism has been incorporated using the modified two-state empirical valence bond (aTS-EVB) model. The diffusion coefficients in each dimension are correlated with the cluster size as well as the type of cluster models. It is found that the proton diffusion coefficients strongly depend on the cluster model and its size. The proton distributions are also investigated to elucidate the proton pathway in each cluster model. Our simulation results provide insight into quantitative information about the water cluster structure dependence of the proton transport properties at an atomic level.",

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note = "Publisher Copyright: {\textcopyright} 2016 The Electrochemical Society. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.; Symposium on Polymer Electrolyte Fuel Cells 16, PEFC 2016 - PRiME 2016/230th ECS Meeting ; Conference date: 02-10-2016 Through 07-10-2016",

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