Rate and mechanisms for water exchange around Li (super +) (aq) from MD simulations
Article Abstract:
The solvent exchange rate of aqueous Li (super+) was determined by employing the reactive flux method in combination with very long molecular dynamics simulations based on effective three-body ion-water potentials. The mechanisms for the resulting exchange events were studied in considerable details and analyzed in terms of the five commonly discussed exchange classes, associative (A), dissociative (D), and interchange (I, I (sub a), I (sub d).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Influence of substrate dynamics on CO-MgO(001) bonding-using molecular dynamics snapshots in quantum-chemical calculations
Article Abstract:
The classical molecular dynamics (MD) and quantum mechanics (QM) embedded-cluster calculations are combined to investigate the adsorption of CO on a dynamically distorted MgO(001) surface. The distribution of adsorption energies for CO above the Mg(super 2+) sites on the MgO(001) surface at 50, 80, and 150 K is predicted by using the linear expression.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Car-Parrinello molecular dynamics simulation of Fe(super 3+)(aq)
Article Abstract:
A Car-Parrinello simulation of a single Fe(super 3+) ion in periodic box of 32 water molecules is presented. The aim is to investigate the hydration shell structure and water vibrations for the hydrated ferric ion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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