Document type
ArticleVersion
Accepted versionPublication date
All rights reserved
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/156997
Ion-water cluster molecular dynamics using a semiempirical intermolecular potential
Journal Title
Director/Tutor
Journal ISSN
Volume Title
Related resource
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
Subject
Subject (English)
Citation
Citation
FAGINAS-LAGO, Noelia, et al. Ion-water cluster molecular dynamics using a semiempirical intermolecular potential. Lecture Notes in Computer Science. 2015. Vol. 9156, num. 355-370. ISSN 0302-9743. [consulted: 17 of August of 2026]. Available at: https://hdl.handle.net/2445/156997