Elucidating the morphological aspects and proton dynamics in a hybrid perfluorosulfonic acid membrane for medium-temperature fuel cell applications

2018 ◽  
Vol 20 (47) ◽  
pp. 29778-29789 ◽  
Author(s):  
Saeed Akbari ◽  
Mohammad Taghi Hamed Mosavian ◽  
Fatemeh Moosavi ◽  
Ali Ahmadpour
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulation ◽  
Composite Membranes ◽  
Dynamics Simulation ◽  
Perfluorosulfonic Acid ◽  
Medium Temperature ◽  
Morphological Aspects ◽  
Proton Dynamics ◽  
The Impact

Nafion® 117/heteropoly salt (HPS) composite membranes and the impact of substitution cation/proton ratio on their water and hydronium dynamics were investigated using molecular dynamics simulation.

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.

Nano-Indentation Simulation Study Based on Parallel Computing

2012 ◽  
Vol 500 ◽  
pp. 696-701
Author(s):  
Ying Zhu ◽  
Sen Song ◽  
Ling Ling Xie ◽  
Shun He Qi ◽  
Qian Qian Liu
Keyword(s):  
Molecular Dynamics ◽  
Parallel Computing ◽  
Molecular Dynamics Simulation ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Parallel Computer ◽  
Nano Indentation ◽  
Simulation Results ◽  
The Impact ◽  
Simulation Time

This method of parallel computing into nanoindentation molecular dynamics simulation (MDS), the author uses a nine-node parallel computer and takes the single crystal aluminum as the experimental example, to implement the large-scale process simulation of nanoindentation. Compared the simulation results with experimental results is to verify the reliability of the simulation. The method improves the computational efficiency and shortens the simulation time and the expansion of scale simulation can significantly reduce the impact of boundary conditions, effectively improve the accuracy of the molecular dynamics simulation of nanoindentation.

scholarly journals Effect of Crystal Chemistry Properties on the Distribution Characteristics of H2O and Na+ in Na-Montmorillonite Interlayer Space: Molecular Dynamics Simulation Study

Minerals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 162 ◽  
Author(s):  
Qiu ◽  
Liu ◽  
Jiang ◽  
Chen ◽  
Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Charge Density ◽  
Crystal Chemistry ◽  
Dynamics Simulation ◽  
Layer Charge ◽  
Isomorphic Substitution ◽  
Substitution Ratio ◽  
The Impact ◽  
Tetrahedral Substitution

At monolayer hydration state, the spatial distribution of H2O and Na+ in the interlayer of Na-montmorillonite (Na-MT) with different crystal chemistry properties was investigated by the molecular dynamics simulation method. The simulation results show that when layer charge density increases, H2O will move and form hydrogen bonds with O in tetrahedral surfaces (Ot) at a distance of 1.676 ± 0.043 Å. The impact of isomorphic substitution on the relative concentration of H2O depends largely on the layer charge density of Na-MT, when layer charge density is high, H2O move obviously to both sides of Na-MT sheets with the increase of octahedral substitution ratio. Nevertheless, Na+ coordinate with Ot at a distance of 2.38 Å, and the effect of isomorphic substitution ratio on the diffusion of Na+ is opposite to that of H2O. The mobility of both H2O and Na+ decreases with the increase of layer charge density or tetrahedral substitution ratio. The radial distribution function of Na-Ow (O in H2O) shows that the coordination strength between Na+ and Ow decreases with the increase of layer charge density or tetrahedral substitution ratio, and Na+ are hydrated by four H2O at a Van der Waals radius of 2.386 ± 0.004 Å. The research results can provide a theoretical basis for the efficient application of Na-MT at the molecular and atomic levels.

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