1. RI UFLA
  2. Instituto de Ciências Naturais - ICN
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Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41181
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Campo DCValorIdioma
dc.creatorGonçalves, Mateus A.-
dc.creatorPeixoto, Fernando C.-
dc.creatorCunha, Elaine F. F. da-
dc.creatorRamalho, Teodorico C.-
dc.date.accessioned2020-05-24T22:40:14Z-
dc.date.available2020-05-24T22:40:14Z-
dc.date.issued2014-08-
dc.identifier.citationGONÇALVES, M. A. et al. Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probes. Chemical Physics Letters, [S.l.], v. 609, p. 88-92, Aug. 2014. DOI: 10.1016/j.cplett.2014.06.030.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0009261414005351pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41181-
dc.description.abstractMagnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 1 0 0 of the magnetite structure was studied with water in order to obtain 1H hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the 1H HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceChemical Physics Letterspt_BR
dc.subjectMagnetitept_BR
dc.subjectIron oxidept_BR
dc.subjectMolecular dynamics (MD)pt_BR
dc.subjectHFCCpt_BR
dc.subjectHyperfine coupling constantspt_BR
dc.titleDynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)-water interface: implications for MRI probespt_BR
dc.typeArtigopt_BR
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