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Title: Ion-water cluster molecular dynamics using a semiempirical intermolecular potential
Author: Faginas-Lago, Noelia
Albertí i Wirsing, Margarida
Laganà, Antonio
Lombardi, Andrea
Keywords: Dinàmica molecular
Química quàntica
Molecular dynamics
Quantum chemistry
Issue Date: 22-May-2015
Publisher: Springer Verlag
Abstract: Classical Molecular Dynamics (MD) simulations have been performed to describe structural and dynamical properties of the water clusters forming around the Na + and K + . The dynamics of K + and Na + was investigated for small water clusters [K(H 2 O) n ] + and [Na(H 2 O) n ] + (n = 3 - 8), isolated in gas phase following the structure transformation through isomerizations between the accessible energy minima. The extent to which a classical molecular simulation accurately predicts properties depends on the quality of the force field used to model the interactions in the fluid. This has been explored by exploiting the flexibility of the Improved Lennard-Jones (ILJ) function in describing the long-range interaction of ionic water systems
Note: Versió postprint del document publicat a:
It is part of: Lecture Notes in Computer Science, 2015, vol. 9156, p. 355-370
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ISSN: 0302-9743
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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