TY - GEN
T1 - Dynamics of oxygen scattering on ionomer surface in catalyst layer of pefc
AU - Nakauchi, M.
AU - Mabuchi, T.
AU - Kinefuchi, I.
AU - Takeuchi, H.
AU - Tokumasu, T.
N1 - Funding Information:
The authors would like to thank the New Energy and Industrial Technology Development Organization (NEDO) in Japan for their financial support. MD simulations were carried out using the super computer system of Institute of Fluid Science, Tohoku University.
Publisher Copyright:
© 2016 IEEE.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2016/11/21
Y1 - 2016/11/21
N2 - Molecular dynamics simulations have been performed to clarify the scattering phenomena of oxygen molecules on ionomer thin films, which affect the transport resistance of oxygen in catalyst layers in polymer electrolyte fuel cells. We have evaluated the probability density functions of the translational energy and scattering angle of scattered molecules, and the residence time of oxygen molecules on the ionomer surface. It was found that the energy distributions of scattered oxygen molecules depend on the incident energy and differ from that of thermally equilibrated molecules. On the other hand, the angular distributions are independent of the incident energy, and well reproduced by the diffusive scattering model. These results indicate that oxygen molecules do not accommodate completely with ionomer surface during the collision. We also evaluated the trapping dynamics of oxygen molecules on the ionomer surface in the trajectory calculations. Increasing the normal component of the incident energy results in the longer residence time on the ionomer surface.
AB - Molecular dynamics simulations have been performed to clarify the scattering phenomena of oxygen molecules on ionomer thin films, which affect the transport resistance of oxygen in catalyst layers in polymer electrolyte fuel cells. We have evaluated the probability density functions of the translational energy and scattering angle of scattered molecules, and the residence time of oxygen molecules on the ionomer surface. It was found that the energy distributions of scattered oxygen molecules depend on the incident energy and differ from that of thermally equilibrated molecules. On the other hand, the angular distributions are independent of the incident energy, and well reproduced by the diffusive scattering model. These results indicate that oxygen molecules do not accommodate completely with ionomer surface during the collision. We also evaluated the trapping dynamics of oxygen molecules on the ionomer surface in the trajectory calculations. Increasing the normal component of the incident energy results in the longer residence time on the ionomer surface.
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U2 - 10.1109/NANO.2016.7751557
DO - 10.1109/NANO.2016.7751557
M3 - Conference contribution
AN - SCOPUS:85006867284
T3 - 16th International Conference on Nanotechnology - IEEE NANO 2016
SP - 218
EP - 221
BT - 16th International Conference on Nanotechnology - IEEE NANO 2016
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 16th IEEE International Conference on Nanotechnology - IEEE NANO 2016
Y2 - 22 August 2016 through 25 August 2016
ER -