A Monte Carlo Revisiting of N-Methylformamide and Acetone

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dc.contributor.authorAlmeida, Glauco G. [UNESP]
dc.contributor.authorCordeiro, Joao M. M. [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T13:29:49Z
dc.date.available2014-05-20T13:29:49Z
dc.date.issued2011-11-01
dc.description.abstractThe pure liquids N-methylformamide and acetone have been revisited via Monte Carlo simulations in the NTP ensemble at 1 atm and 25 degrees C. The molecules are all-atom rigid structures, and the intermolecular potential used is the classical 6-12 Lennard-Jones plus Coulomb. The theoretical g(r)s of both liquids were compared with those obtained from neutron diffraction and empirical potential structure refinement simulations. The results point to the existence of H-bonds driving the N-methylformamide structure, while in acetone the correlations are dipole moment oriented. The structure of the liquid N-methylformamide is mainly guided by a dimer whose molecules are arranged in such a way that the angle between their dipole moments is 73 degrees, while liquid acetone is much less organized and the orientation of the molecules changes from an antiparallel dipolar correlation at short distances to more parallel alignments of the molecular dipole moments for larger distances.en
dc.description.affiliationUniv Estadual Paulista, Dept Quim & Fis, BR-15385000 Ilha Solteira, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Quim & Fis, BR-15385000 Ilha Solteira, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdFAPESP: 07/07513-2
dc.format.extent2178-2185
dc.identifierhttp://dx.doi.org/10.1590/S0103-50532011001100022
dc.identifier.citationJournal of The Brazilian Chemical Society. São Paulo: Soc Brasileira Quimica, v. 22, n. 11, p. 2178-2185, 2011.
dc.identifier.doi10.1590/S0103-50532011001100022
dc.identifier.fileS0103-50532011001100022.pdf
dc.identifier.issn0103-5053
dc.identifier.scieloS0103-50532011001100022
dc.identifier.urihttp://hdl.handle.net/11449/10100
dc.identifier.wosWOS:000297826000023
dc.language.isoeng
dc.publisherSoc Brasileira Quimica
dc.relation.ispartofJournal of the Brazilian Chemical Society
dc.relation.ispartofjcr1.444
dc.relation.ispartofsjr0,357
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.subjectMonte Carloen
dc.subjectacetoneen
dc.subjectN-methylformamideen
dc.subjecthydrogen bondsen
dc.subjectliquid structureen
dc.titleA Monte Carlo Revisiting of N-Methylformamide and Acetoneen
dc.typeArtigo
dcterms.rightsHolderSoc Brasileira Quimica
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Engenharia, Ilha Solteirapt

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