Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

2017 ◽  
Vol 13 (8) ◽  
pp. 3432-3441 ◽  
Author(s):  
Miguel A. Caro ◽  
Olga Lopez-Acevedo ◽  
Tomi Laurila
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Redox Potentials

Ti and Zr Transition Metals Effect in the D03 Fe3Al by Ab Initio Study Approach

2014 ◽  
Vol 783-786 ◽  
pp. 1640-1645
Author(s):  
Jean Marc Raulot ◽  
S. Chentouf ◽  
T. Grosdidier ◽  
Hafid Aourag
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Effect Of Temperature ◽  
Site Preference ◽  
Functional Theory ◽  
Study Approach

The effect of the Ti and Zr transition metals on the D03-Fe3Al intermetallic compounds has been investigated by means of ab initio Pseudo Potentials numerical simulations based on Density Functional Theory. Two main issues will be addressed the understanding of the role of these two transition metals in terms of stability of the bulk at the light of their site preference in the D03-Fe3Al structure the behaviour of Ti and Zr transition metals in the sigma 5 (310) [001] grain boundary and their effect on the structural stability of this interface. An important issue when studying these aspects is to take into accounts the effect of temperature. This requires a molecular dynamics treatment of the atoms in the supercell. The technique known as ab initio molecular dynamics (AIMD) solves these problems by combining ‘on the fly’ electronic structure calculations with finite temperature dynamics. Thus, our study was conducted both using the conventional static ab initio calculations (0K) as well as by taking into account the effect of temperature (Ab Initio Molecular Dynamics).

The migration behavior of the fourth period transition metals in liquid Al: An ab initio molecular dynamics study

2017 ◽  
Vol 130 ◽  
pp. 183-190 ◽  
Author(s):  
Jian Yang ◽  
Jiao Zhang ◽  
Yongbing Dai ◽  
Jianbo Ma ◽  
Qing Dong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Migration Behavior ◽  
Fourth Period

Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study

2013 ◽  
Vol 117 (48) ◽  
pp. 15151-15156 ◽  
Author(s):  
Lorenz R. Canaval ◽  
Theerathad Sakwarathorn ◽  
Bernd M. Rode ◽  
Christoph B. Messner ◽  
Oliver M. D. Lutz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
Target Molecule

Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution

2004 ◽  
Vol 108 (22) ◽  
pp. 7458-7467 ◽  
Author(s):  
Marie-Pierre Gaigeot ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics
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