Advanced

Dissipative particle dynamics approach for nano-scale membrane structure reconstruction and water diffusion coefficient estimation

Johansson, Erik LU ; Yamada, Toru LU ; Sundén, Bengt LU and Yuan, Jinliang LU (2015) In International Journal of Hydrogen Energy 40(4). p.1800-1808
Abstract
The membrane is often considered as the heart of the proton exchange membrane fuel cell (PEMFC), and it is of pivotal importance for the involved transport phenomena and performance of the entire PEMFC. The Nafion(R) membrane is the most commonly used type of membrane in PEMFCs. In this paper, the nano-scale structure of the Nafion(R) membrane is reconstructed using dissipative particle dynamics. The average water pore sizes of the equilibrated membranes are estimated by employing the radial distribution function, and the reconstructed nano-scale membranes are then used to evaluate water diffusion within the membrane by calculating the mean square displacement. The tortuosity of the membrane is evaluated by comparing the diffusivity of the... (More)
The membrane is often considered as the heart of the proton exchange membrane fuel cell (PEMFC), and it is of pivotal importance for the involved transport phenomena and performance of the entire PEMFC. The Nafion(R) membrane is the most commonly used type of membrane in PEMFCs. In this paper, the nano-scale structure of the Nafion(R) membrane is reconstructed using dissipative particle dynamics. The average water pore sizes of the equilibrated membranes are estimated by employing the radial distribution function, and the reconstructed nano-scale membranes are then used to evaluate water diffusion within the membrane by calculating the mean square displacement. The tortuosity of the membrane is evaluated by comparing the diffusivity of the membrane to that of a limiting case of cylindrical channels. Important findings from this study are presented by the membrane structures, water diffusivity at different water saturations, and calculations of the tortuosity within the membrane. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Dissipative particle dynamics (DPD), Nafion membrane, Modelling, PEMFC
in
International Journal of Hydrogen Energy
volume
40
issue
4
pages
1800 - 1808
publisher
Elsevier
external identifiers
  • wos:000349270800020
  • scopus:84920670728
ISSN
1879-3487
DOI
10.1016/j.ijhydene.2014.11.030
language
English
LU publication?
yes
id
a3f7b9c2-55eb-4957-9c63-8dca9c10875d (old id 5187322)
date added to LUP
2015-03-30 13:10:10
date last changed
2017-10-22 04:18:04
@article{a3f7b9c2-55eb-4957-9c63-8dca9c10875d,
  abstract     = {The membrane is often considered as the heart of the proton exchange membrane fuel cell (PEMFC), and it is of pivotal importance for the involved transport phenomena and performance of the entire PEMFC. The Nafion(R) membrane is the most commonly used type of membrane in PEMFCs. In this paper, the nano-scale structure of the Nafion(R) membrane is reconstructed using dissipative particle dynamics. The average water pore sizes of the equilibrated membranes are estimated by employing the radial distribution function, and the reconstructed nano-scale membranes are then used to evaluate water diffusion within the membrane by calculating the mean square displacement. The tortuosity of the membrane is evaluated by comparing the diffusivity of the membrane to that of a limiting case of cylindrical channels. Important findings from this study are presented by the membrane structures, water diffusivity at different water saturations, and calculations of the tortuosity within the membrane. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.},
  author       = {Johansson, Erik and Yamada, Toru and Sundén, Bengt and Yuan, Jinliang},
  issn         = {1879-3487},
  keyword      = {Dissipative particle dynamics (DPD),Nafion membrane,Modelling,PEMFC},
  language     = {eng},
  number       = {4},
  pages        = {1800--1808},
  publisher    = {Elsevier},
  series       = {International Journal of Hydrogen Energy},
  title        = {Dissipative particle dynamics approach for nano-scale membrane structure reconstruction and water diffusion coefficient estimation},
  url          = {http://dx.doi.org/10.1016/j.ijhydene.2014.11.030},
  volume       = {40},
  year         = {2015},
}