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Utilize este identificador para citar ou criar um link para este item: http://acervodigital.unesp.br/handle/11449/65715
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dc.contributor.authorCordeiro, João Manuel Marques-
dc.contributor.authorFreitas, Luiz Carlos Gomide-
dc.date.accessioned2014-05-27T11:19:42Z-
dc.date.accessioned2016-10-25T18:15:36Z-
dc.date.available2014-05-27T11:19:42Z-
dc.date.available2016-10-25T18:15:36Z-
dc.date.issued1999-02-01-
dc.identifierhttp://www.znaturforsch.com/aa/v54a/c54a.htm-
dc.identifier.citationZeitschrift fur Naturforschung - Section A Journal of Physical Sciences, v. 54, n. 2, p. 110-116, 1999.-
dc.identifier.issn0932-0784-
dc.identifier.urihttp://hdl.handle.net/11449/65715-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/65715-
dc.description.abstractMonte Carlo simulations of water-dimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a six-site model previously optimised by us was used to represent DMF. The potential energy for the water-DMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for water-DMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.en
dc.format.extent110-116-
dc.language.isoeng-
dc.sourceScopus-
dc.subjectHydration of Peptides-
dc.subjectMonte Carlo Simulation-
dc.subjectSolvent Effects-
dc.subjectStatistical Perturbation Theory-
dc.titleStudy of water and dimethylformamide interaction by computer simulationen
dc.typeoutro-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)-
dc.description.affiliationDepto. de Fis. e Química Faculdade Engenharia Ilha Solteira UNESP, CP 31, 15385-000 - Ilha Solteira-SP-
dc.description.affiliationDepto. Quim. Univ. Fed. de S. Carlos, CP 676, 13565-905 São Carlos-SP-
dc.description.affiliationUnespDepto. de Fis. e Química Faculdade Engenharia Ilha Solteira UNESP, CP 31, 15385-000 - Ilha Solteira-SP-
dc.identifier.wosWOS:000079093600004-
dc.rights.accessRightsAcesso aberto-
dc.identifier.file2-s2.0-0002454231.pdf-
dc.relation.ispartofZeitschrift fur Naturforschung - Section A Journal of Physical Sciences-
dc.identifier.scopus2-s2.0-0002454231-
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