Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

ChemPhysChem ◽  
2015 ◽  
Vol 16 (15) ◽  
pp. 3156-3160 ◽  
Author(s):  
Taro Udagawa ◽  
Kimichi Suzuki ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Quantum Effect ◽  
Elastic Band ◽  
Band Method

scholarly journals Ab Initio Investigation of Helium Mobility in La2Zr2O7 Pyrochlore

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 667
Author(s):  
Yanxia Lu ◽  
Qing Peng ◽  
Chenguang Liu
Keyword(s):  
Nuclear Waste ◽  
Density Functional ◽  
Minimum Energy ◽  
Elastic Band ◽  
Waste Forms ◽  
Band Method ◽  
And Migration ◽  
High Level ◽  
Migration Pathways ◽  
Nuclear Waste Forms

The α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a potential high-level nuclear waste forms, La2Zr2O7 pyrochlore, have been investigated in this work using the climbing image nudged elastic band method with density functional theory. The minimum energy pathway for helium to migrate in La2Zr2O7 is identified as via La–La interstitial sites with a barrier of 0.46 eV. This work may offer a theoretical foundation for further prospective studies of nuclear waste forms.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

2021 ◽  
Author(s):  
Vilhjálmur Ásgeirsson ◽  
Benedikt Orri Birgisson ◽  
Ragnar Bjornsson ◽  
Ute Becker ◽  
Frank Neese ◽  
...  
Keyword(s):  
Elastic Band ◽  
Band Method ◽  
Molecular Reactions

scholarly journals CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

Open Physics ◽  
2020 ◽  
Vol 18 (1) ◽  
pp. 790-798
Author(s):  
Aykan Akça
Keyword(s):  
Catalytic Activity ◽  
Adsorption Energy ◽  
Lower Cost ◽  
Relative Energy ◽  
Catalyst Design ◽  
Elastic Band ◽  
Efficient Catalyst ◽  
Energy Diagram ◽  
Band Method ◽  
Pure Cu

AbstractThe periodic four-layered model of the pure Cu(111) surface has been considered, and the effect of doping with palladium on CH4 dissociation has been investigated. The most stable adsorption geometries of CHx species (x = 1–4) and H atom on the PdCu(111) and pure Cu(111) surfaces have been obtained. Their computed adsorption energy results on the pure Cu(111) surface have been compared with the previously reported studies. Then, transition state geometries of CH4 dehydrogenation steps on both surfaces were calculated by the climbing image nudged elastic band method. Finally, the relative energy diagram for CH4 complete dehydrogenation has been represented. The results show that the PdCu(111) surface is more favorable than the Cu(111) surface in terms of the activation energies. The addition of Pd atoms to the Cu(111) surface significantly improves the catalytic activity. This knowledge can enable an efficient catalyst design at a lower cost using different strategies.

Searching for Saddle Points by Using the Nudged Elastic Band Method:  An Implementation for Gas-Phase Systems

2006 ◽  
Vol 2 (4) ◽  
pp. 895-904 ◽  
Author(s):  
Núria González-García ◽  
Jingzhi Pu ◽  
Àngels González-Lafont ◽  
José M. Lluch ◽  
Donald G. Truhlar
Keyword(s):  
Gas Phase ◽  
Saddle Points ◽  
Elastic Band ◽  
Band Method ◽  
Phase Systems

scholarly journals Revisiting the Volmer–Heyrovský mechanism of hydrogen evolution on a nitrogen doped carbon nanotube: constrained molecular dynamics versus the nudged elastic band method

2020 ◽  
Vol 22 (19) ◽  
pp. 10536-10549 ◽  
Author(s):  
Rasmus Kronberg ◽  
Heikki Lappalainen ◽  
Kari Laasonen
Keyword(s):  
Hydrogen Evolution ◽  
Electrochemical Reactions ◽  
Direct Simulation ◽  
Elastic Band ◽  
Nitrogen Doped ◽  
Solvent Dynamics ◽  
Rigorous Description ◽  
Band Method ◽  
Nitrogen Doped Carbon ◽  
Explicit Dynamic

This study presents the first direct simulation of the hydrogen evolution reaction using a fully explicit, dynamic DFT approach and highlights the importance of incorporating solvent dynamics in the rigorous description of electrochemical reactions.

Atomic-Scale Modeling of the Annihilation of Jogged Screw Dislocation Dipoles

1999 ◽  
Vol 578 ◽  
Author(s):  
T. Vegge ◽  
O. B. Pedersen ◽  
T. Leffers ◽  
K. W. Jacobsen
Keyword(s):  
Molecular Dynamics ◽  
Screw Dislocation ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Elastic Band ◽  
Screw Dislocations ◽  
Scale Modeling ◽  
Band Method

AbstractUsing atomistic simulations we investigate the annihilation of screw dislocation dipoles in Cu. In particular we determine the influence of jogs on the annihilation barrier for screw dislocation dipoles. The simulations involve energy minimizations, molecular dynamics, and the Nudged Elastic Band method. We find that jogs on screw dislocations substantially reduce the annihilation barrier, hence leading to an increase in the minimum stable dipole height.

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