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dc.contributor.authorPothoczki, Sz.
dc.contributor.authorOttochian, A.
dc.contributor.authorRovira Esteva, Muriel
dc.contributor.authorPardo Soto, Luis Carlos
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorCuello, G.J.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2012-01-24T10:03:16Z
dc.date.available2012-01-24T10:03:16Z
dc.date.created2012-01-01
dc.date.issued2012-01-01
dc.identifier.citationPothoczki, S. [et al.]. Role of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids. "Physical review B: condensed matter and materials physics", 01 Gener 2012, vol. 85, núm. 1, p. 014202-1-014202-9.
dc.identifier.issn0163-1829
dc.identifier.urihttp://hdl.handle.net/2117/14760
dc.description.abstractThe study of how both steric and electrostatic interactions affect the structure of liquids formed by quasitetrahedral molecules has been undertaken in this work. We have studied trichlorobromomethane (CBrCl3) and dibromodichloromethane (CBr2Cl2), both displaying a dipole along their C3v and C2v molecular symmetry axes, respectively. The short-range order of the liquid state has been determined using neutron diffraction experiments that were modeled through the reverse Monte Carlo (RMC) technique. To study changes in steric effects due to the distortion of the tetrahedral symmetry, we have compared our results with a previous RMC modeling of carbon tetrachloride (CCl4). The subtle effects of the dipole in the structure of the liquid have been determined using a set of molecular dynamics simulations with and without atomic partial charges, being the force field validated via comparison with the diffraction data. In a first approximation, neither steric nor electrostatic interactions are able to modify the molecular ordering of a fully tetrahedral liquid such as CCl4. A more detailed analysis indicates that, although the interaction between dipoles does not have appreciable effects when aligned along the C3v molecular axes, as for the CBrCl3, it enhances the antiparallel orientation of dipoles when it is oriented along the C2v axes, as in the case of CBr2Cl2.
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::Física molecular
dc.subject.lcshLiquids
dc.subject.lcshMolecular dynamics
dc.titleRole of steric and electrostatic effects in the short-range order of quasitetrahedral molecular liquids
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacFísica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1103/PhysRevB.85.014202
dc.relation.publisherversionhttp://prb.aps.org/pdf/PRB/v85/i1/e014202
dc.rights.accessRestricted access - publisher's policy
drac.iddocument9456789
dc.description.versionPostprint (published version)
upcommons.citation.authorPothoczki, S.; Ottochian, A.; Rovira, M.; Pardo, L.; Tamarit, J.; Cuello, G.
upcommons.citation.publishedtrue
upcommons.citation.publicationNamePhysical review B: condensed matter and materials physics
upcommons.citation.volume85
upcommons.citation.number1
upcommons.citation.startingPage014202-1
upcommons.citation.endingPage014202-9


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