Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

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dc.contributor.authorMaciel, Cleiton
dc.contributor.authorMalaspina, Thaciana [UNIFESP]
dc.contributor.authorFileti, Eudes E. [UNIFESP]
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionUniversidade Federal do ABC (UFABC)
dc.date.accessioned2016-01-24T14:28:00Z
dc.date.available2016-01-24T14:28:00Z
dc.date.issued2012-11-15
dc.description.abstractMolecular dynamics simulations were used to predict the thermodynamical properties of the hydration process of the adamantane, diamantane, and trimantane, the first three members of the series of diamondoids. Free energy results suggest that the water solubility of these molecules is low. the hydration free energy increases with size of the diamondoid. As for the alkane hydrocarbons, hydration free energy correlates linearly with the surface accessible solvent area; however; here it has been shown that small diamondoids present hydration free energy significantly lower than the n-alkanes of similar molecular weights. the decomposition of the hydration free energy in enthalpic and entropic terms revealed that the hydration process of the small diamondoids is entropic driven. the potential of mean force calculations indicates that the aggregation of these species in the aqueous occur spontaneously and that the contribution of the solvent is greater the larger the diamondoid.en
dc.description.affiliationUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, Brazil
dc.description.affiliationUniv Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210270 Santo Andre, SP, Brazil
dc.description.affiliationUniversidade Federal de São Paulo, Inst Mar, BR-11030400 Santos, SP, Brazil
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Ciencia & Tecnol, BR-12231280 Sao Jose Dos Campos, Brazil
dc.description.affiliationUnifespUniversidade Federal de São Paulo, Inst Mar, BR-11030400 Santos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent13467-13471
dc.identifierhttp://dx.doi.org/10.1021/jp3079474
dc.identifier.citationJournal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 116, n. 45, p. 13467-13471, 2012.
dc.identifier.doi10.1021/jp3079474
dc.identifier.issn1520-6106
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/35509
dc.identifier.wosWOS:000311192000022
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry B
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.titlePrediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculationsen
dc.typeinfo:eu-repo/semantics/article
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