Assessing the solvation mechanism of C-60(OH)(24) in aqueous solution

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dc.contributor.authorMaciel, Cleiton
dc.contributor.authorFileti, Eudes Eterno [UNIFESP]
dc.contributor.authorRivelino, Roberto
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionUniversidade Federal do ABC (UFABC)
dc.contributor.institutionUniversidade Federal da Bahia (UFBA)
dc.date.accessioned2016-01-24T14:16:44Z
dc.date.available2016-01-24T14:16:44Z
dc.date.issued2011-05-09
dc.description.abstractUsing molecular dynamics simulations, combined with the thermodynamic integration algorithm, we examine the hydration mechanism of C-60(OH)(24) under ambient conditions. We analyze its structural features, dynamics, and hydration free energy. Our results have been compared with a pristine fullerene aqueous system. Despite the number of hydroxyl groups in the fullerenol, its hydration entropy is rather similar to that calculated for C-60. On the other hand, we have calculated a dramatically negative free energy of about -354 kJ/mol for the fullerenol, whereas pure fullerene presents a positive value of about 59 kJ/mol. On this basis, our study indicates that the hydration of C-60(OH)(24) is guided by an enthalpy-driven process. (C) 2011 Elsevier B.V. All rights reserved.en
dc.description.affiliationUNIFESP, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUniv Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210270 Santo Andre, SP, Brazil
dc.description.affiliationUniv Fed Bahia, Inst Fis, BR-40210340 Salvador, BA, Brazil
dc.description.affiliationUnifespUNIFESP, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipFAPESB (Bahia)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent244-247
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2011.03.080
dc.identifier.citationChemical Physics Letters. Amsterdam: Elsevier B.V., v. 507, n. 4-6, p. 244-247, 2011.
dc.identifier.doi10.1016/j.cplett.2011.03.080
dc.identifier.fileWOS000290018500008.pdf
dc.identifier.issn0009-2614
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/33696
dc.identifier.wosWOS:000290018500008
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics Letters
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.titleAssessing the solvation mechanism of C-60(OH)(24) in aqueous solutionen
dc.typeinfo:eu-repo/semantics/article
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