Nonadiabatic relaxation dynamics of water anion cluster and its isotope effects by ring-polymer molecular dynamics simulation

2014 ◽  
Vol 114 (10) ◽  
pp. 636-641 ◽  
Author(s):  
Takehiro Yoshikawa ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Isotope Effects ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Anion Cluster ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster

2021 ◽  
Author(s):  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi ◽  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Path Integral ◽  
Superoxide Anion ◽  
Theoretical Study ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
Anion Cluster ◽  
Dissociative Photodetachment ◽  
Ring Polymer

The dissociative photodetachment of the hydrated superoxide anion cluster, O2−·H2O + hν → O2 + H2O + e−, is theoretically investigated using path-integral and ring-polymer molecular dynamics simulation methods, which...

scholarly journals Segregated structures of ring polymer melts near the surface: a molecular dynamics simulation study

Soft Matter ◽  
2015 ◽  
Vol 11 (30) ◽  
pp. 6018-6028 ◽  
Author(s):  
Eunsang Lee ◽  
YounJoon Jung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Polymer Melts ◽  
Dynamics Simulation ◽  
Ring Polymer ◽  
Segregated Structure

A ring polymer in a melt under confinement shows a very compact and segregated structure.

scholarly journals MD-Simulation of Molten (Li, K)Cl at the Eutectic Composition. Self-Exchange Velocities of Li- and K-Isotopes near the Cl--Ions

1987 ◽  
Vol 42 (1) ◽  
pp. 21-28 ◽  
Author(s):  
Isao Okada
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Eutectic Composition ◽  
Isotope Effects ◽  
Dynamics Simulation ◽  
Atomic Masses ◽  
The Masses ◽  
Oscillating Motion

Molecular dynamics simulation (MD) has been done for a molten (Li, K)Cl mixture of the eutectic composition at about 700 K, 950 K and 1100 K and, for comparison, also for pure LiCl and KCl at about 950 K and 1100 K The atomic masses of half the Li+ and K+ ions have been set at 6.941 and 39.098, respectively. Self-exchange velocities (SEV’s) of these cations have been calculated. The Chemla effect is reflected by the SEV’s. The isotope effects of the SEV’s in the mixture increase slightly with temperature. The motions of the cations with respect to the adjacent CI- are classified into four modes: (1) an oscillating motion, (2) a leaving motion, (3) a wandering motion and (4) a coming-back motion. It is found that the velocity of the leaving motion is dependent only on the masses and the temperature, and independent of the kind of cations and the composition.

Insight into the light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d–d excited states

2016 ◽  
Vol 18 (6) ◽  
pp. 4789-4799 ◽  
Author(s):  
Satoru Iuchi ◽  
Nobuaki Koga
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Excited States ◽  
Spin Crossover ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

Lifetimes of triplet d–d states were evaluated through molecular dynamics simulations to gain insight into relaxation dynamics of aqueous [Fe(bpy)3]2+.

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