A molecular dynamics study of oxygen ion diffusion in A-site ordered perovskite PrBaCo2O5.5: data mining the oxygen trajectories

2015 ◽  
Vol 17 (12) ◽  
pp. 7831-7837 ◽  
Author(s):  
Chi Chen ◽  
Dengjie Chen ◽  
Francesco Ciucci
Keyword(s):  
Data Mining ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oxygen Diffusion ◽  
Ion Diffusion ◽  
Oxygen Ion ◽  
Dynamics Simulations ◽  
A Site ◽  
Oxygen Ion Diffusion

Data mining the trajectories of molecular dynamics simulations leads to a better understanding of oxygen diffusion in perovskites.

Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO2 superlattice

1998 ◽  
Vol 130-132 ◽  
pp. 545-548 ◽  
Author(s):  
Ken Suzuki ◽  
Akira Endou ◽  
Ryuji Miura ◽  
Yasunori Oumi ◽  
Hiromitsu Takaba ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ion Diffusion ◽  
Oxygen Ion ◽  
Dynamics Simulations ◽  
Oxygen Ion Diffusion

Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3by data-mining molecular dynamics and density functional theory

2015 ◽  
Vol 17 (37) ◽  
pp. 24011-24019 ◽  
Author(s):  
Chi Chen ◽  
Zarah Medina Baiyee ◽  
Francesco Ciucci
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Data Driven ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Oxygen Ion ◽  
La Substitution ◽  
A Site ◽  
Oxygen Ion Diffusion

The effects of La substitution on oxygen transport and catalysis in BaFeO3are unraveled by data-driven molecular dynamics and density functional theory.

scholarly journals Oxygen deficient layered double perovskite as an active cathode for CO2 electrolysis using a solid oxide conductor

2015 ◽  
Vol 182 ◽  
pp. 227-239 ◽  
Author(s):  
Tae Ho Shin ◽  
Jae-Ha Myung ◽  
Maarten Verbraeken ◽  
Guntae Kim ◽  
John T. S. Irvine
Keyword(s):  
Double Perovskite ◽  
Cathode Side ◽  
Layered Perovskite ◽  
Ion Diffusion ◽  
Oxide Electrode ◽  
Oxygen Ion ◽  
A Site ◽  
Oxygen Ion Diffusion ◽  
Co2 Electrolysis ◽  
A Current

A-site ordered PrBaMn2O5+δ was investigated as a potential cathode for CO2 electrolysis using a La0.9Sr0.1Ga0.8Mg0.2O3 (LSGM) electrolyte. The A-site ordered layered double perovskite, PrBaMn2O5+δ, was found to enhance electrocatalytic activity for CO2 reduction on the cathode side since it supports mixed valent transition metal cations such as Mn, which could provide high electrical conductivity and maintain a large oxygen vacancy content, contributing to fast oxygen ion diffusion. It was found that during the oxidation of the reduced PrBaMn2O5+δ (O5 phase) to PrBaMn2O6−δ (O6 phase), a reversible oxygen switchover in the lattice takes place. In addition, here the successful CO2 electrolysis was measured in LSGM electrolyte with this novel oxide electrode. It was found that this PrBaMn2O5+δ, layered perovskite cathode exhibits a performance with a current density of 0.85 A cm−2 at 1.5 V and 850 °C and the electrochemical properties were also evaluated by impedance spectroscopy.

scholarly journals WAVELET ANALYSIS OF PROTEIN MOTION

2012 ◽  
Vol 10 (04) ◽  
pp. 1250040 ◽  
Author(s):  
NOAH C. BENSON ◽  
VALERIE DAGGETT
Keyword(s):  
Data Mining ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Wavelet Transforms ◽  
Time Course ◽  
Relevant Information ◽  
Structural Rearrangements ◽  
Large Numbers ◽  
Time Course Data ◽  
Dynamics Simulations

As high-throughput molecular dynamics simulations of proteins become more common and the databases housing the results become larger and more prevalent, more sophisticated methods to quickly and accurately mine large numbers of trajectories for relevant information will have to be developed. One such method, which is only recently gaining popularity in molecular biology, is the continuous wavelet transform, which is especially well-suited for time course data such as molecular dynamics simulations. We describe techniques for the calculation and analysis of wavelet transforms of molecular dynamics trajectories in detail and present examples of how these techniques can be useful in data mining. We demonstrate that wavelets are sensitive to structural rearrangements in proteins and that they can be used to quickly detect physically relevant events. Finally, as an example of the use of this approach, we show how wavelet data mining has led to a novel hypothesis related to the mechanism of the protein γδ resolvase.

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