Photoionization-Induced Water Migration in the Hydratedtrans-Formanilide Cluster Cation Revealed by Gas-Phase Spectroscopy and Ab Initio Molecular Dynamics Simulation

2012 ◽  
Vol 116 (15) ◽  
pp. 3816-3823 ◽  
Author(s):  
Takamasa Ikeda ◽  
Kenji Sakota ◽  
Yukio Kawashima ◽  
Yuiga Shimazaki ◽  
Hiroshi Sekiya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Gas Phase ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Water Migration ◽  
Cluster Cation ◽  
Gas Phase Spectroscopy

Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation

2012 ◽  
Vol 1475 ◽  
Author(s):  
Ian Kirker ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Gas Phase ◽  
Conclusive Evidence ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Simulated Environment ◽  
Water Hydrolysis ◽  
Simulation Time

ABSTRACTGas phase-optimized structures are used to assemble an ab initio molecular dynamics simulation of plutonium (IV) solvated in water. Hydrolysis is observed, and results are compared to experimental EXAFS data.While simulation time is insufficient to be conclusive, evidence suggests that the 7-coordinate singly-hydrolysed complex, [Pu (OH) (OH2)6]3+, is most stable in our simulated environment. Energetic differences between the gas-phase optimised structure and the prevalent dynamic simulation structure are shown to be relatively small.

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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