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Ion-water cluster molecular dynamics using a semiempirical intermolecular potential

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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

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Lecture Notes in Computer Science, 2015, vol. 9156, p. 355-370

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Articles publicats en revistes (Ciència dels Materials i Química Física)

# metadata.dc.title[].value
Ion-water cluster molecular dynamics using a semiempirical intermolecular potential