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dc.contributor.authorMalaspina, Thaciana [UNIFESP]
dc.contributor.authorAbreu, Leonardo M.
dc.contributor.authorFonseca, Tertius L.
dc.contributor.authorFileti, Eudes [UNIFESP]
dc.identifier.citationPhysical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 16, n. 33, p. 17863-17868, 2014.
dc.description.abstractMolecular dynamics (MD) simulations associated with the thermodynamic integration (TI) scheme and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, CnHn+2(OH), (1 <= n <= 7). Both solvation models predict a nonlinear behavior for the hydration free energy with the increase of the number of hydroxyl groups. This study also indicates that there is a sizable solute polarization in aqueous solution and that the inclusion of the polarization effect is important for a reliable description of the free energy differences considered here.en
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.rightsAcesso restrito
dc.titleAssessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation modelsen
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionUniversidade Federal de Goiás (UFG)
dc.description.affiliationUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUniv Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.sourceWeb of Science

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