Molecular Dynamics Simulation of Phosphoric Acid Doped Monomer of Polybenzimidazole: A Potential Component Polymer Electrolyte Membrane of Fuel Cell

2012 ◽  
Vol 116 (24) ◽  
pp. 7357-7366 ◽  
Author(s):  
Swagata Pahari ◽  
Chandan Kumar Choudhury ◽  
Prithvi Raj Pandey ◽  
Minal More ◽  
Arun Venkatnathan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulation ◽  
Phosphoric Acid ◽  
Polymer Electrolyte ◽  
Polymer Electrolyte Membrane ◽  
Dynamics Simulation ◽  
Electrolyte Membrane ◽  
Potential Component

scholarly journals Molecular dynamics simulation of Keggin HPA doped Nafion® 117 as a polymer electrolyte membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (70) ◽  
pp. 44537-44546 ◽  
Author(s):  
S. Akbari ◽  
M. T. Hamed Mosavian ◽  
F. Moosavi ◽  
A. Ahmadpour
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Electrolyte ◽  
Heteropoly Acid ◽  
Polymer Electrolyte Membrane ◽  
Composite Membranes ◽  
Dynamics Simulation ◽  
Electrolyte Membrane ◽  
Anionic Charge ◽  
The Impact

Nafion®/heteropoly acid (HPA) composite membranes and the impact of the anionic charge of HPA on water and hydronium dynamics were investigated using molecular dynamics simulation.

scholarly journals Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
JinHyeok Cha
Keyword(s):  
Fuel Cell ◽  
Ionic Conductivity ◽  
Polymer Electrolyte ◽  
Polymer Electrolyte Membrane ◽  
Dynamics Simulation ◽  
Polymeric Chain ◽  
Side Chains ◽  
Dynamic Simulations ◽  
Morphological Effect ◽  
Electrolyte Membrane

AbstractPerformance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of perfluorosulfonic acid (PFSA)-based membranes on ionic conductivity. In particular, I developed an intuitive quantitative approach focusing principally on hydronium adsorbing to, and desorbing from, negatively charged sulfonate groups, while conventional ionic conductivity calculations featured the use of mean square displacements that included natural atomic vibrations. The results revealed that shorter side-chains caused more hydroniums to enter the conductive state, associated with higher ion conductivity. In addition, the hydronium path tracking showed that shorter side-chains allowed hydroniums to move among host groups, facilitating chain adsorption, in agreement with a mechanism suggested in earlier studies.

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