scholarly journals Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

Energies ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3584
Author(s):  
Pascal Brault
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulations ◽  
Proton Exchange Membrane ◽  
Porous Electrode ◽  
Plasma Pressure ◽  
Proton Exchange ◽  
Plasma Sputtering ◽  
Plasma Phase ◽  
Dynamics Simulations

Molecular dynamics simulations (MDs) are carried out for predicting platinum Proton Exchange Membrane (PEM) fuel cell nanocatalyst growth on a model carbon electrode. The aim is to provide a one-shot simulation of the entire multistep process of deposition in the context of plasma sputtering, from sputtering of the target catalyst/transport to the electrode substrate/deposition on the porous electrode. The plasma processing reactor is reduced to nanoscale dimensions for tractable MDs using scale reduction of the plasma phase and requesting identical collision numbers in experiments and the simulation box. The present simulations reproduce the role of plasma pressure for the plasma phase growth of nanocatalysts (here, platinum).

scholarly journals OH− and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics

Membranes ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 355
Author(s):  
Tamar Zelovich ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Ab Initio ◽  
Cost Effective ◽  
Clean Energy ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Anion Exchange Membranes ◽  
Diffusion Mechanisms ◽  
Dynamics Simulations

Fuel cell-based anion-exchange membranes (AEMs) and proton exchange membranes (PEMs) are considered to have great potential as cost-effective, clean energy conversion devices. However, a fundamental atomistic understanding of the hydroxide and hydronium diffusion mechanisms in the AEM and PEM environment is an ongoing challenge. In this work, we aim to identify the fundamental atomistic steps governing hydroxide and hydronium transport phenomena. The motivation of this work lies in the fact that elucidating the key design differences between the hydroxide and hydronium diffusion mechanisms will play an important role in the discovery and determination of key design principles for the synthesis of new membrane materials with high ion conductivity for use in emerging fuel cell technologies. To this end, ab initio molecular dynamics simulations are presented to explore hydroxide and hydronium ion solvation complexes and diffusion mechanisms in the model AEM and PEM systems at low hydration in confined environments. We find that hydroxide diffusion in AEMs is mostly vehicular, while hydronium diffusion in model PEMs is structural. Furthermore, we find that the region between each pair of cations in AEMs creates a bottleneck for hydroxide diffusion, leading to a suppression of diffusivity, while the anions in PEMs become active participants in the hydronium diffusion, suggesting that the presence of the anions in model PEMs could potentially promote hydronium diffusion.

scholarly journals Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

2016 ◽  
Vol 41 (47) ◽  
pp. 22589-22597 ◽  
Author(s):  
P. Brault ◽  
C. Coutanceau ◽  
P.C. Jennings ◽  
T. Vegge ◽  
J. Berndt ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Molecular dynamics simulations of Krytox-Silica–Nafion composite for high temperature fuel cell electrolyte membranes

Polymer ◽  
2010 ◽  
Vol 51 (20) ◽  
pp. 4632-4638 ◽  
Author(s):  
Janchai Yana ◽  
Piyarat Nimmanpipug ◽  
Suwabun Chirachanchai ◽  
Rapee Gosalawit ◽  
Supaporn Dokmaisrijan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Fuel Cell ◽  
Molecular Dynamics Simulations ◽  
Electrolyte Membranes ◽  
Dynamics Simulations

Modeling and Simulation Study on the Complex Seepage Mechanism of Porous Electrode for a Proton Exchange Membrane Fuel Cell

2011 ◽  
Vol 295-297 ◽  
pp. 1972-1977
Author(s):  
Hui He ◽  
Peng Tao Sun ◽  
You Sheng Xu
Keyword(s):  
Fuel Cell ◽  
Proton Exchange Membrane ◽  
Porous Electrode ◽  
Flow Characteristics ◽  
Equation System ◽  
Gas Diffusion ◽  
Proton Exchange ◽  
Chemical Components ◽  
Physical Parameters ◽  
Exchange Membrane

In this paper, a three-dimensional, complex seepage model of a proton exchange membrane fuel cell (PEMFC) is studied, the corresponding finite element method and numerical simulation are given as well, where species transport, fluid flow, charge transport, heat transfer and electrochemical reaction in the PEMFC are simultaneously addressed. The domain to be studied includes porous gas diffusion layers, catalyst layers, gas channels, bipolar plates, and membrane. The fluid transportation phenomena arising in the whole fuel cell are described by the referred model, different physical parameters and source terms are reflected in different areas. The chemical components, flow characteristics and distributions of temperature in the 3-D space are obtained by resolving the seepage control equation system coupled with electrochemical equations. The induced methods and results can guide the optimal design of PEMFC.

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