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Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules
dc.contributor.author | Guàrdia Manuel, Elvira |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2015-01-14T19:01:42Z |
dc.date.created | 1990-07 |
dc.date.issued | 1990-07 |
dc.identifier.citation | Guardia, E. Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules. "Journal of physical chemistry", Juliol 1990, vol. 94, núm. 15, p. 6049-6055. |
dc.identifier.issn | 0022-3654 |
dc.identifier.uri | http://hdl.handle.net/2117/25529 |
dc.description.abstract | We performed molecular dynamics simulations of single Na’ and F ions in aqueous solutions. Two single point charge water models with and without internal degrees of freedom were considered. Structural (radial distribution functions, orientation angles), dynamical (translational, vibrational, and reorientational motions), and other microscopic properties (hydration numbers, residence times) of ions and water molecules of their hydration shell were calculated. Our results are compared both with experimental data and with other simulation results using different interaction models. The influence of the flexibility of water molecules on the different properties is carefully discussed. |
dc.format.extent | 7 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física |
dc.subject.lcsh | Molecular dynamics--Simulation methods |
dc.title | Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.identifier.doi | 10.1021/j100378a077 |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/j100378a077 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 1251107 |
dc.description.version | Postprint (published version) |
dc.date.lift | 10000-01-01 |
local.citation.author | Guardia, E. |
local.citation.publicationName | Journal of physical chemistry |
local.citation.volume | 94 |
local.citation.number | 15 |
local.citation.startingPage | 6049 |
local.citation.endingPage | 6055 |
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