TY - GEN
T1 - Molecular dynamics study of the thickness dependence of structure and mass transport in ionomer thin film
AU - Kobayashi, Koichi
AU - Mabuchi, Takuya
AU - Inoue, Gen
AU - Tokumasu, Takashi
N1 - Publisher Copyright:
© 2018 by The Electrochemical Society. All rights reserved.
PY - 2018
Y1 - 2018
N2 - 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.
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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U2 - 10.1149/08613.0469ecst
DO - 10.1149/08613.0469ecst
M3 - Conference contribution
AN - SCOPUS:85058337007
SN - 9781510871731
T3 - ECS Transactions
SP - 469
EP - 474
BT - ECS Transactions
A2 - Jones, D.J.
A2 - Gasteiger, H.
A2 - Uchida, H.
A2 - Schmidt, T.J.
A2 - Buechi, F.
A2 - Swider-Lyons, K.E.
A2 - Pivovar, B.S.
A2 - Pintauro, P.N.
A2 - Ramani, V.K.
A2 - Fenton, J.M.
A2 - Strasser, P.
A2 - Ayers, K.E.
A2 - Weber, A.Z.
A2 - Fuller, T.F.
A2 - Mantz, R.A.
A2 - Xu, H.
A2 - Coutanceau, C.
A2 - Mitsushima, S.
A2 - Narayan, S.
A2 - Shirvanian, P.
A2 - Kim, Y.-T.
A2 - Gochi-Ponce, Y.
PB - Electrochemical Society Inc.
T2 - Symposium on Polymer Electrolyte Fuel Cells and Electrolyzers 18, PEFC and E 2018 - AiMES 2018, ECS and SMEQ Joint International Meeting
Y2 - 30 September 2018 through 4 October 2018
ER -