Show simple item record

dc.contributor.authorFurlan, Alexandre Penteadopt_BR
dc.contributor.authorLomba, Enriquept_BR
dc.contributor.authorBarbosa, Marcia Cristina Bernardespt_BR
dc.date.accessioned2018-08-18T03:00:58Zpt_BR
dc.date.issued2017pt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/181088pt_BR
dc.description.abstractWe perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well studied core softened potential which is known to qualitatively account for a large number of water’s characteristic anomalies. Along the same lines, alcohol molecules are idealized by dimers in which the hydroxyl groups interact with each other and withwater with a core softened potential as well. Interactions involving non-polar groups are all deemed purely repulsive. We find that the qualitative behavior of excess properties (excess volume, enthalpy, and constant pressure heat capacity) agrees with that found experimentally for alcohols such as t-butanol in water. Moreover, we observe that our simple solute under certain conditions acts as a “structuremaker,” in the sense that the temperature of maximum density of the bulk water model increases as the solute is added, i.e., the anomalous behavior of the solvent is enhanced by the solute.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofThe journal of chemical physics. New York. Vol. 146, no. 14 (Apr. 2017), 144503, 8 p.pt_BR
dc.rightsOpen Accessen
dc.subjectSimulação computacionalpt_BR
dc.subjectTermodinâmicapt_BR
dc.subjectEstrutura líqüidapt_BR
dc.subjectAnomaliaspt_BR
dc.titleTemperature of maximum density and excess properties of short-chain alcohol aqueous solutions : a simplified model simulation studypt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001070106pt_BR
dc.type.originEstrangeiropt_BR


Files in this item

Thumbnail
   

This item is licensed under a Creative Commons License

Show simple item record