Modeling development on the meso-scale reacting transport phenomena in proton exchange membrane fuel cells
(2013) In Acta Mechanica Sinica 29(3). p.370-378- Abstract
- The catalyst layer (CL) of proton exchange membrane fuel cell (PEMFC) involves various particles and pores in meso-scale, which has an important effect on the mass, charge (proton and electron) and heat transport coupled with the electrochemical reactions. The coarse-grained molecular dynamics (CG-MD) method is employed as a mesoscale structure reconstruction technique to mimic the self-organization phenomena in the fabrication steps of a CL. The meso-scale structure obtained at the equilibrium state is further analyzed by molecular dynamic (MD) software to provide the necessary microscopic parameters for understanding of multi-scale and -physics processes in CLs. The primary pore size distribution (PSD) and active platinum (Pt) surface... (More)
- The catalyst layer (CL) of proton exchange membrane fuel cell (PEMFC) involves various particles and pores in meso-scale, which has an important effect on the mass, charge (proton and electron) and heat transport coupled with the electrochemical reactions. The coarse-grained molecular dynamics (CG-MD) method is employed as a mesoscale structure reconstruction technique to mimic the self-organization phenomena in the fabrication steps of a CL. The meso-scale structure obtained at the equilibrium state is further analyzed by molecular dynamic (MD) software to provide the necessary microscopic parameters for understanding of multi-scale and -physics processes in CLs. The primary pore size distribution (PSD) and active platinum (Pt) surface areas are also calculated and then compared with the experiments. In addition, we also highlight the implementation method to combine microscopic elementary kinetic reaction schemes with the CG-MD approaches to provide insight into the reactions in CLs. The concepts from CG modeling with particle hydrodynamics (SPH) and the problems on coupling of SPH with finite element modeling (FEM) methods are further outlined and discussed to understand the effects of the meso-scale transport phenomena in fuel cells. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4063610
- author
- Yuan, Jinliang LU and Xiao, Yu
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- CG-MD, Meso-scale, Reaction, Catalyst layer, Fuel cell
- in
- Acta Mechanica Sinica
- volume
- 29
- issue
- 3
- pages
- 370 - 378
- publisher
- Springer
- external identifiers
-
- wos:000323736400007
- scopus:84893681079
- ISSN
- 1614-3116
- DOI
- 10.1007/s10409-013-0046-x
- language
- English
- LU publication?
- yes
- id
- deaa1c61-2de9-4a9b-a2ea-b5128e8f2b33 (old id 4063610)
- date added to LUP
- 2016-04-01 10:34:35
- date last changed
- 2022-01-26 00:33:53
@article{deaa1c61-2de9-4a9b-a2ea-b5128e8f2b33,
abstract = {{The catalyst layer (CL) of proton exchange membrane fuel cell (PEMFC) involves various particles and pores in meso-scale, which has an important effect on the mass, charge (proton and electron) and heat transport coupled with the electrochemical reactions. The coarse-grained molecular dynamics (CG-MD) method is employed as a mesoscale structure reconstruction technique to mimic the self-organization phenomena in the fabrication steps of a CL. The meso-scale structure obtained at the equilibrium state is further analyzed by molecular dynamic (MD) software to provide the necessary microscopic parameters for understanding of multi-scale and -physics processes in CLs. The primary pore size distribution (PSD) and active platinum (Pt) surface areas are also calculated and then compared with the experiments. In addition, we also highlight the implementation method to combine microscopic elementary kinetic reaction schemes with the CG-MD approaches to provide insight into the reactions in CLs. The concepts from CG modeling with particle hydrodynamics (SPH) and the problems on coupling of SPH with finite element modeling (FEM) methods are further outlined and discussed to understand the effects of the meso-scale transport phenomena in fuel cells.}},
author = {{Yuan, Jinliang and Xiao, Yu}},
issn = {{1614-3116}},
keywords = {{CG-MD; Meso-scale; Reaction; Catalyst layer; Fuel cell}},
language = {{eng}},
number = {{3}},
pages = {{370--378}},
publisher = {{Springer}},
series = {{Acta Mechanica Sinica}},
title = {{Modeling development on the meso-scale reacting transport phenomena in proton exchange membrane fuel cells}},
url = {{http://dx.doi.org/10.1007/s10409-013-0046-x}},
doi = {{10.1007/s10409-013-0046-x}},
volume = {{29}},
year = {{2013}},
}