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Short range order of CCl4: RMC and MD methods

dc.contributor.authorSilva-Santisteban López, Alvaro
dc.contributor.authorHenao Aristizábal, Andrés
dc.contributor.authorPothoczki, Szilvia
dc.contributor.authorBermejo, F. Javier
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorCuello, Gabriel Julio
dc.contributor.authorPardo Soto, Luis Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2015-03-04T12:11:45Z
dc.date.available2015-03-04T12:11:45Z
dc.date.created2014-01-08
dc.date.issued2014-01-08
dc.identifier.citationSilva-Santisteban, A. [et al.]. Short range order of CCl4: RMC and MD methods. "Journal of physics: conference series", 08 Gener 2014, vol. 549, núm. 1, p. 1-4.
dc.identifier.issn1742-6588
dc.identifier.urihttp://hdl.handle.net/2117/26574
dc.description.abstractThe main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,¿) distribution function. This is accomplished by completely determining the short range structure of liquid carbon tetrachloride, while employing results from two different methods, Molecular Dynamics (MD) [1] and Reverse Monte Carlo (RMC) [2]. Exclusively, the structural ordering of the first four molecules will be detailed.
dc.format.extent4 p.
dc.language.isoeng
dc.publisherInstitute of Physics (IOP)
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::Enginyeria química::Química física
dc.subjectÀrees temàtiques de la UPC::Matemàtiques i estadística
dc.subject.lcshMonte Carlo method
dc.subject.lcshMolecular dynamics
dc.titleShort range order of CCl4: RMC and MD methods
dc.typeArticle
dc.subject.lemacMontecarlo, Mètode de
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1088/1742-6596/549/1/012014
dc.relation.publisherversionhttp://iopscience.iop.org/1742-6596/549/1/012014
dc.rights.accessOpen Access
local.identifier.drac15430971
dc.description.versionPostprint (published version)
local.citation.authorSilva-Santisteban, A.; Henao, A.; Pothoczki, S.; Bermejo, F.; Tamarit, J. Ll.; Guardia, E.; Cuello, G.; Pardo, L.
local.citation.publicationNameJournal of physics: conference series
local.citation.volume549
local.citation.number1
local.citation.startingPage1
local.citation.endingPage4


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