Molecular dynamics simulation of water behavior as a function of temperatures and monomer numbers in Nafion 117

Kyung Su Oh, Seungho Park, Ohmyoung Kwon, Young Ki Choi, Joon Sik Lee

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The proton exchange membrane plays a critical role as an electrolyte for proton transports in the PEMFC. Generally, the membrane, such as Nafion 117, consists of a polytetrafluoroethylene (PTFE) backbone and side-chains terminated with a sulfonate group (SO3-). Operating the fuel cell, the membrane preferentially becomes hydrated by absorbing water. Then, the hydrogen atom on the SO3- part of the side-chain can detach from its own position and hop to the next SO3- site. The water management is the key to the efficient operation of the fuel cell, since the water content is the one of decisive factors for membrane's lifetime and efficient operations of fuel cells as well. In this report, we set up the molecular model for hydrated Nafion 117 and simulate the molecular movements for various temperatures and monomer numbers. Here, we obtain the mean square displacements of water molecules and estimate the self-diffusion coefficients of water in the Nafion 117.

Original languageEnglish
Title of host publicationProceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007
Pages881-885
Number of pages5
DOIs
Publication statusPublished - 2007
EventInternational Conference on Integration and Commercialization of Micro and Nanosystems 2007 - Sanya, Hainan, China
Duration: 2007 Jan 102007 Jan 13

Publication series

NameProceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007
VolumeA

Other

OtherInternational Conference on Integration and Commercialization of Micro and Nanosystems 2007
CountryChina
CitySanya, Hainan
Period07/1/1007/1/13

ASJC Scopus subject areas

  • Hardware and Architecture
  • Electrical and Electronic Engineering

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    Oh, K. S., Park, S., Kwon, O., Choi, Y. K., & Lee, J. S. (2007). Molecular dynamics simulation of water behavior as a function of temperatures and monomer numbers in Nafion 117. In Proceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007 (pp. 881-885). (Proceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007; Vol. A). https://doi.org/10.1115/MNC2007-21413