Molecular Dynamics Simulations of Heptyl Phosphonic Acid: A Potential Polymer Component for Fuel Cell Polymer Membrane

2008 ◽  
Vol 112 (25) ◽  
pp. 7403-7409 ◽  
Author(s):  
Sudip Roy ◽  
Tamer M. Ataol ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulations ◽  
Phosphonic Acid ◽  
Polymer Membrane ◽  
Polymer Component ◽  
Dynamics Simulations

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

Influence of lipid composition of model membranes on methacrylate antimicrobial polymer–membrane interactions

Soft Matter ◽  
2017 ◽  
Vol 13 (41) ◽  
pp. 7665-7676 ◽  
Author(s):  
Upayan Baul ◽  
Satyavani Vemparala
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Composition ◽  
Polymer Membrane ◽  
Model Membranes ◽  
Membrane Interactions ◽  
Dynamics Simulations

Using atomistic molecular dynamics simulations, the role of lipid composition in the interactions of multiple methacrylate antimicrobial polymer agents with model membranes, and the consequent response of the membranes is studied.

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

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 Dry and Wet Molecular Dynamics Simulations of Nafion® Polymer Electrolyte Fuel Cell Membrane

2007 ◽  
Vol 1 (4) ◽  
pp. 556-563
Author(s):  
Janchai YANA ◽  
Vannajan Sanghiran LEE ◽  
Piyarat NIMMANPIPUG ◽  
Supaporn DOKMAISRIJAN ◽  
Suparerk AUKKARAVITTAYAPUN ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Polymer Electrolyte ◽  
Polymer Electrolyte Fuel Cell ◽  
Dynamics Simulations
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