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

Kyung Su Oh, Seungho Park, Oh Myoung 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
VolumeA
DOIs
Publication statusPublished - 2007 Aug 22
EventInternational Conference on Integration and Commercialization of Micro and Nanosystems 2007 - Sanya, Hainan, China
Duration: 2007 Jan 102007 Jan 13

Other

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

Fingerprint

Molecular dynamics
Monomers
Membranes
Fuel cells
Computer simulation
Water
Protons
Temperature
Water management
Proton exchange membrane fuel cells (PEMFC)
Polytetrafluoroethylenes
Water content
Ion exchange
Electrolytes
Atoms
Hydrogen
Molecules

ASJC Scopus subject areas

  • Hardware and Architecture
  • Electrical and Electronic Engineering

Cite this

Oh, K. S., Park, S., Kwon, O. M., 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 (Vol. A, pp. 881-885) https://doi.org/10.1115/MNC2007-21413

Molecular dynamics simulation of water behavior as a function of temperatures and monomer numbers in Nafion 117. / Oh, Kyung Su; Park, Seungho; Kwon, Oh Myoung; Choi, Young Ki; Lee, Joon Sik.

Proceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007. Vol. A 2007. p. 881-885.

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

Oh, KS, Park, S, Kwon, OM, Choi, YK & Lee, JS 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. vol. A, pp. 881-885, International Conference on Integration and Commercialization of Micro and Nanosystems 2007, Sanya, Hainan, China, 07/1/10. https://doi.org/10.1115/MNC2007-21413
Oh KS, Park S, Kwon OM, Choi YK, Lee JS. 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. Vol. A. 2007. p. 881-885 https://doi.org/10.1115/MNC2007-21413
Oh, Kyung Su ; Park, Seungho ; Kwon, Oh Myoung ; Choi, Young Ki ; Lee, Joon Sik. / Molecular dynamics simulation of water behavior as a function of temperatures and monomer numbers in Nafion 117. Proceedings of the International Conference on Integration and Commercialization of Micro and Nanosystems 2007. Vol. A 2007. pp. 881-885
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