DFT-based ab initio MD simulation of the ionic conduction in doped ZrO2 systems under epitaxial strain

2015 ◽  
Vol 17 (43) ◽  
pp. 29057-29063 ◽  
Author(s):  
M. Oka ◽  
H. Kamisaka ◽  
T. Fukumura ◽  
T. Hasegawa
Keyword(s):  
Ab Initio ◽  
Oxygen Vacancies ◽  
Md Simulation ◽  
Ionic Conduction ◽  
Oxygen Sublattice ◽  
Oxygen Ions ◽  
Epitaxial Strain ◽  
Ab Initio Md ◽  
Stable Structures

Valence distribution and trajectory of oxygen ions in calculated stable structures, which imply oxygen sublattice formation induced by strain and further deformation by oxygen vacancies.

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

2002 ◽  
Vol 592 (1-3) ◽  
pp. 61-67 ◽  
Author(s):  
Hiromi Nakai ◽  
Yusuke Yamauchi ◽  
Aiko Matsuda ◽  
Yoshiki Okada ◽  
Kazuo Takeuchi
Keyword(s):  
Ab Initio ◽  
Md Simulation ◽  
Cluster Ion ◽  
Ab Initio Md

The Yttria-Alumina Glasses - MD and TD Models

2008 ◽  
Vol 39-40 ◽  
pp. 93-96
Author(s):  
P. Perichta ◽  
Marek Liška ◽  
Jan Macháček ◽  
Ondrej Gedeon
Keyword(s):  
Binary System ◽  
Ab Initio ◽  
Md Simulation ◽  
Ab Initio Molecular Dynamics ◽  
X Ray Diffraction ◽  
Ab Initio Simulation ◽  
X Ray ◽  
Coordination Numbers ◽  
Ab Initio Md ◽  
Simulation Package

The ab-initio molecular dynamics (MD) calculations of the yttrium - aluminate binary system 23Y2O3·77Al2O3 were performed with help of the Vienna ab-initio simulation package VASP. The thermodynamic model (TD) of glasses of the studied binary system was constructed. Both the Y/O and Al/O coordination numbers calculated from the partial pair radial distribution function (PP RDF) obtained for MD simulated melt at the temperature of 2500 K were significantly lower than the corresponding coordination numbers obtained from the TD model. The published neutron diffraction and X-ray diffraction studies give the results close to the results of the present ab-initio MD simulation. The TD model resulted in higher Al/O and Y/O coordination when compared with experimental results.

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (66) ◽  
pp. 35048 ◽  
Author(s):  
Zheng-Hua He ◽  
Xi-Bo Li ◽  
Wen-Jun Zhu ◽  
Li-Min Liu ◽  
Guang-Fu Ji
Keyword(s):  
Ab Initio ◽  
Effect Of Water ◽  
Gas Explosions ◽  
Ab Initio Md
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