Mostra el registre d'ítem simple
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
dc.contributor.author | Sala Viñas, Jonàs |
dc.contributor.author | Guàrdia Manuel, Elvira |
dc.contributor.author | Martí Rabassa, Jordi |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2010-06-21T16:11:35Z |
dc.date.available | 2010-06-21T16:11:35Z |
dc.date.created | 2010-06-03 |
dc.date.issued | 2010-06-03 |
dc.identifier.citation | Sala, J.; Guàrdia, E.; Martí, J. Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model. "The Journal of Chemical Physics", 03 Juny 2010, vol. 132, núm. 21, p. 214505-1-214505-11. |
dc.identifier.issn | 0021-9606 |
dc.identifier.uri | http://hdl.handle.net/2117/7772 |
dc.description.abstract | The study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model with the rigid SPC/E potential for water has been included. Structure obtained with the two models does not show significant differences, although some deviations in the NaNa radial distribution functions at all concentrations are observed. Dielectric properties such as total and molecular dipole moment correlation functions revealed decay times of the order of 10 ps, roughly independent of concentration. The analysis of electric conductivity by means of current-current correlation functions also included the calculation of cross terms corresponding to dipole moment-current correlations, which proved to be non-neglectable at short times and especially relevant at high concentrations (m = 4 mol kg−1). Frequency dependent dielectric constants and conductivities have been computed and the role of cross correlations has been analyzed. In all cases both concentration and cross correlations have significant influence in the results |
dc.language.iso | eng |
dc.publisher | American Institute of Physics (AIP) |
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 |
dc.subject.lcsh | Ionic structure |
dc.title | Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular |
dc.subject.lemac | Ions |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.identifier.doi | 10.1063/1.3429253 |
dc.relation.publisherversion | http://jcp.aip.org/jcpsa6/v132/i21/p214505_s1 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 2560506 |
dc.description.version | Postprint (published version) |
local.citation.author | Sala, J.; Guàrdia, E.; Martí, J. |
local.citation.publicationName | The Journal of Chemical Physics |
local.citation.volume | 132 |
local.citation.number | 21 |
local.citation.startingPage | 214505-1 |
local.citation.endingPage | 214505-11 |
Fitxers d'aquest items
Aquest ítem apareix a les col·leccions següents
-
Articles de revista [603]
-
Articles de revista [383]