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

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

Author Maciel, Cleiton Google Scholar
Malaspina, Thaciana Autor UNIFESP Google Scholar
Fileti, Eudes E. Autor UNIFESP Google Scholar
Institution Universidade Federal de São Paulo (UNIFESP)
Universidade Federal do ABC (UFABC)
Abstract Molecular 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.
Language English
Sponsor Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Date 2012-11-15
Published in Journal of Physical Chemistry B. Washington: Amer Chemical Soc, v. 116, n. 45, p. 13467-13471, 2012.
ISSN 1520-6106 (Sherpa/Romeo, impact factor)
Publisher Amer Chemical Soc
Extent 13467-13471
Origin http://dx.doi.org/10.1021/jp3079474
Access rights Closed access
Type Article
Web of Science ID WOS:000311192000022
URI http://repositorio.unifesp.br/handle/11600/35509

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