Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/107119
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dc.titleMetal dissolution in aqueous electrolyte Semi-empirical Hartree-Fock and ab initio MD calculations
dc.contributor.authorEglitis, R.I.
dc.contributor.authorIzvekov, S.V.
dc.contributor.authorPhilpott, M.R.
dc.date.accessioned2014-10-29T08:39:45Z
dc.date.available2014-10-29T08:39:45Z
dc.date.issued2000-06
dc.identifier.citationEglitis, 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.
dc.identifier.issn09270256
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/107119
dc.description.abstractThe 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.
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE
dc.description.sourcetitleComputational Materials Science
dc.description.volume17
dc.description.issue2-4
dc.description.page275-278
dc.description.codenCMMSE
dc.identifier.isiutNOT_IN_WOS
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