Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Author Malaspina, Thaciana Autor UNIFESP Google Scholar
Abreu, Leonardo M. Google Scholar
Fonseca, Tertius L. Google Scholar
Fileti, Eudes Autor UNIFESP Google Scholar
Institution Universidade Federal de São Paulo (UNIFESP)
Universidade Federal de Goiás (UFG)
Abstract Molecular 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.
Language English
Sponsor Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
FAPEG/GO
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Date 2014-09-07
Published in Physical Chemistry Chemical Physics. Cambridge: Royal Soc Chemistry, v. 16, n. 33, p. 17863-17868, 2014.
ISSN 1463-9076 (Sherpa/Romeo, impact factor)
Publisher Royal Soc Chemistry
Extent 17863-17868
Origin http://dx.doi.org/10.1039/c4cp02493a
Access rights Closed access
Type Article
Web of Science ID WOS:000341064800057
URI http://repositorio.unifesp.br/handle/11600/38210

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