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dc.contributor.authorPadro Cardenas, Joan Angel
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2015-01-13T15:01:10Z
dc.date.created1996-11
dc.date.issued1996-11
dc.identifier.citationPadro, J.; Guardia, E. Molecular dynamics simulation of HCl in liquid Ar. "Journal of molecular liquids", Novembre 1996, vol. 70, núm. 2-3, p. 199-213.
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/2117/25345
dc.description.abstractMolecular dynamics simulations of one HCl molecule in liquid Ar at three different thermodynamic states have been carried out. The dynamic properties of both the solute molecule and solvent atoms are discussed. Results for Ar in the first solvation shell of HCl are compared with those for atoms in the bulk. The study includes radial distribution functions, residence times, velocity autocorrelation functions, spectral densities, self - diffusion coefficients, reorientational time correlation functions and infrared spectra.
dc.format.extent15 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.lcshMolecular dynamics
dc.titleMolecular dynamics simulation of HCl in liquid Ar
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1016/0167-7322(96)00968-3
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/0167732296009683
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac1251131
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
local.citation.authorPadro, J.; Guardia, E.
local.citation.publicationNameJournal of molecular liquids
local.citation.volume70
local.citation.number2-3
local.citation.startingPage199
local.citation.endingPage213


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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