Development of Interatomic Potential for Molecular Dynamics Simulation of Ni/YSZ Anode in Solid Oxide Fuel Cells

2013 ◽  
Vol 57 (1) ◽  
pp. 2811-2819 ◽  
Author(s):  
A. M. Iskandarov ◽  
A. Kubo ◽  
Y. Umeno
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cells ◽  
Molecular Dynamics Simulation ◽  
Solid Oxide Fuel Cells ◽  
Interatomic Potential ◽  
Solid Oxide ◽  
Dynamics Simulation ◽  
Oxide Fuel

Reconstruction of Anode Nanostructures for Solid Oxide Fuel Cells

2013 ◽  
Author(s):  
Yan-feng Wang ◽  
Jinliang Yuan ◽  
Bengt Sundén ◽  
Yu-li Hu
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Solid Oxide ◽  
Volume Shrinkage ◽  
Dynamics Simulation ◽  
Crystal Formation ◽  
Length Scale ◽  
Oxide Fuel ◽  
Lattice Constants

Previous research works on solid oxide fuel cells (SOFCs) have mainly focused on the large length scale phenomena, such as physical and chemical transport phenomena at macroscale. A new approach is proposed in this work, which combines concepts from all-atom (AA) modeling with coarse-graining (CG) molecular dynamics (MD) method to reveal the replacement mechanism of Yttria-Stabilized Zirconia (YSZ) and establish the nanostructures of a NiO-based anode and an YSZ-based electrolyte. Lattice constants of NiO and YSZ are obtained by special measurements. Nanocrystalline structures of anode and electrolyte material structures under disparate conditions are generated via Atomistic Simulation Environment (ASE). By combining this technique with the local lattice constants, the effect of temperature on crystal formation and the influence of sintering conditions on the volume shrinkage are predicted. The combined AA-CG-MD method is validated and subsequently applied to an equilibrated anode and electrolyte nanostructures with a box length of 50 nm. The resulting nanostructures of the materials show good agreement with the distributions from experiments based on Transmission/Scanning Electron Microscopy (TEM/SEM) techniques, and provide insight into atom/pore distribution and the volume shrinkage at a length scale which is expanded into atomistic/molecular dynamics simulation to capture the best materials’ performance and the balance of oxygen-ion conductivity and material stability.

Effect of an Anode Functional Layer on Cell Performance of Anode-Supported Solid Oxide Fuel Cells by a Decalcomania Method

2013 ◽  
Vol 51 (2) ◽  
pp. 125-130 ◽  
Author(s):  
Sun-Min Park ◽  
Hae-Ran Cho ◽  
Byung-Hyun Choi ◽  
Yong-Tae An ◽  
Ja-Bin Koo ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Solid Oxide ◽  
Cell Performance ◽  
Oxide Fuel ◽  
Functional Layer

Optimization Rule of Anode Materials for Solid Oxide Fuel Cells

2015 ◽  
Vol 30 (10) ◽  
pp. 1043
Author(s):  
CHANG Xi-Wang ◽  
CHEN Ning ◽  
WANG Li-Jun ◽  
BIAN Liu-Zhen ◽  
LI Fu-Shen ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
Anode Materials ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Optimization Rule
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