The Temperature Effect on the Diffusion Processes of Water and Proton in the Proton Exchange Membrane Using Molecular Dynamics Simulation

2013 ◽  
Vol 65 (3) ◽  
pp. 216-228 ◽  
Author(s):  
Lei Chen ◽  
Ya-Ling He ◽  
Wen-Quan Tao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Temperature Effect ◽  
Proton Exchange Membrane ◽  
Diffusion Processes ◽  
Proton Exchange ◽  
Dynamics Simulation ◽  
Exchange Membrane

Molecular dynamics simulation of oxygen transport characteristics in the electrolyte membrane of PEMFC

2018 ◽  
Vol 28 (2) ◽  
pp. 289-296 ◽  
Author(s):  
Mahiro Kato ◽  
Asegun Henry ◽  
Samuel Graham ◽  
Duc Hong Doan ◽  
Kazuyoshi Fushinobu
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Oxygen Transport ◽  
Proton Exchange Membrane ◽  
Molecular Transport ◽  
Proton Exchange ◽  
Dynamics Simulation ◽  
Content Type ◽  
Electrolyte Membrane

Purpose This paper aims to investigate the oxygen transport characteristics in the electrolyte membrane of proton exchange membrane fuel cell (PEMFC), in particular, the water content dependence and the microscopic view of the molecular transport. Design/methodology/approach Molecular dynamics simulation is used to examine the oxygen transport characteristics in the electrolyte membrane of PEMFC that we have experimentally observed in our previous study. Findings Molecular dynamics simulation well predicts the diffusion coefficient of oxygen in the membrane. It was found that the oxygen molecules have preference in their transport passage that governs the property. Originality/value First attempt is to theoretically examine the experimentally observed water uptake dependence of the oxygen diffusion coefficient in membrane and to explain the mechanism.

Molecular Dynamics Simulation of Self-Diffusion Processes in Titanium in Bulk Material, on Grain Junctions and on Surface

2014 ◽  
Vol 118 (33) ◽  
pp. 6685-6691 ◽  
Author(s):  
Gennady B. Sushko ◽  
Alexey V. Verkhovtsev ◽  
Alexander V. Yakubovich ◽  
Stefan Schramm ◽  
Andrey V. Solov’yov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Processes ◽  
Bulk Material ◽  
Dynamics Simulation ◽  
Self Diffusion

Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

2009 ◽  
Vol 46 (1) ◽  
pp. 162-166 ◽  
Author(s):  
Yaling Sun ◽  
Zunli Mo ◽  
Hong Chen ◽  
Ruibin Guo ◽  
Lijun Qiao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Temperature Effect ◽  
Dynamics Simulation
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