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dc.contributor.authorSaiz, L
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorPadro Cardenas, Joan Angel
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2015-01-14T15:04:33Z
dc.date.available2015-01-14T15:04:33Z
dc.date.created2000-08
dc.date.issued2000-08
dc.identifier.citationSaiz, L.; Guardia, E.; Padro, J. Dielectric properties of liquid ethanol: a computer simulation study. "Journal of chemical physics", Agost 2000, vol. 113, núm. 7, p. 2814-2822.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/25515
dc.description.abstractStatic and dynamic dielectric properties of liquidethanol have been studied as a function of the wave-vector number by computer simulation.Molecular dynamics simulations at room temperature have been performed using the optimized potentials for liquid simulations (OPLS) potential model proposed by Jorgensen [J. Phys. Chem. 90, 1276 (1986)]. The time dependent correlation functions of the longitudinal and transverse components of the dipole density as well as the individual and total dipole moment autocorrelation functions have been calculated. The infrared spectra and the dielectric relaxation of the liquid have been also analyzed. Results have been compared with the available experimental data. Special attention has been dedicated to investigate the molecular origin of the different analyzed properties.
dc.format.extent9 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshEthanol
dc.subject.lcshLiquid dielectrics
dc.subject.lcshComputer simulation
dc.subject.otherLiquid dielectrics
dc.subject.otherComputer simulation Dielectric properties Ethanol Correlation functions
dc.titleDielectric properties of liquid ethanol: a computer simulation study
dc.typeArticle
dc.subject.lemacEtanol
dc.subject.lemacDielèctrics
dc.subject.lemacSimulació per ordinador
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1063/1.1305883
dc.relation.publisherversionhttp://scitation.aip.org/content/aip/journal/jcp/113/7/10.1063/1.1305883
dc.rights.accessOpen Access
local.identifier.drac1251183
dc.description.versionPostprint (published version)
local.citation.authorSaiz, L.; Guardia, E.; Padro, J.
local.citation.publicationNameJournal of chemical physics
local.citation.volume113
local.citation.number7
local.citation.startingPage2814
local.citation.endingPage2822


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Attribution-NonCommercial-NoDerivs 3.0 Spain
Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain