Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior

dc.contributorMEMPHYS
dc.contributorUniversidade Federal do ABC (UFABC)
dc.contributorUniversidade Federal de São Paulo (UNIFESP)
dc.creatorChaban, Vitaly V.
dc.creatorMaciel, Cleiton
dc.creatorFileti, Eudes Etemo [UNIFESP]
dc.date.accessioned2016-01-24T14:35:28Z
dc.date.accessioned2022-10-07T21:17:35Z
dc.date.available2016-01-24T14:35:28Z
dc.date.available2022-10-07T21:17:35Z
dc.date.created2016-01-24T14:35:28Z
dc.date.issued2014-03-27
dc.identifierJournal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 118, n. 12, p. 3378-3384, 2014.
dc.identifier1520-6106
dc.identifierhttp://repositorio.unifesp.br/handle/11600/37563
dc.identifier10.1021/jp4116639
dc.identifierWOS:000333578000015
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/4028224
dc.description.abstractAtomistic molecular dynamics simulations were employed to investigate the solvation properties of the fullerene C-60 in binary water/dimethyl sulfoxide (DMSO) mixtures. Structural analysis indicates a preferential solvation with the predominance of DMSO molecules in the first solvation shell for the solutions with low concentrations of DMSO. PMF calculations indicate a maximization of the hydrophobic interaction at low concentrations of DMSO. the contact minima indicate a tendency of aggregation of these nanostructures in water/DMSO mixtures and in the both pure solvents. the free energy of solvation suggests that the hydrophobicity of the fullerene increases monotonically with the increase of DMSO concentration. This result is incompatible with the polarity of DMSO, since it was expected that increasing the concentration of DMSO entailed an increase of C-60 solubility.
dc.languageeng
dc.publisherAmer Chemical Soc
dc.relationJournal of Physical Chemistry B
dc.rightsAcesso restrito
dc.titleSolvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior
dc.typeArtigo


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