Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/107119
Title: Metal dissolution in aqueous electrolyte Semi-empirical Hartree-Fock and ab initio MD calculations
Authors: Eglitis, R.I.
Izvekov, S.V.
Philpott, M.R. 
Issue Date: Jun-2000
Citation: Eglitis, R.I.,Izvekov, S.V.,Philpott, M.R. (2000-06). Metal dissolution in aqueous electrolyte Semi-empirical Hartree-Fock and ab initio MD calculations. Computational Materials Science 17 (2-4) : 275-278. ScholarBank@NUS Repository.
Abstract: The semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method and ab initio molecular dynamics (MD) were used to model complementary aspects of the dissolution of metal in aqueous electrolyte. The INDO calculations were used to explore the potential energy surface of adsorbed water molecules and the reaction path followed by metal ions leaving the cluster. The MD calculations showed how the hydration shell formed around the metal ion as it left the surface, starting with one top site adsorbed water and ending with a five waters surrounding the ion. © 2000 Elsevier Science B.V. All rights reserved.
Source Title: Computational Materials Science
URI: http://scholarbank.nus.edu.sg/handle/10635/107119
ISSN: 09270256
Appears in Collections:Staff Publications

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