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Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions

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Autor(es):
Sonoda, Milton T. ; Dolores Elola, M. ; Skaf, Munir S.
Número total de Autores: 3
Tipo de documento: Artigo Científico
Fonte: JOURNAL OF PHYSICS-CONDENSED MATTER; v. 28, n. 41, SI OCT 19 2016.
Citações Web of Science: 1
Resumo

The static dielectric permittivity and dielectric relaxation properties of fructose aqueous solutions of different concentrations ranging from 1.0 to 4.0 mol l(-1) are investigated by means of molecular dynamics simulations. The contributions from intra-and interspecies molecular correlations were computed individually for both the static and frequency-dependent dielectric properties, and the results were compared with the available experimental data. Simulation results in the time- and frequency-domains were analyzed and indicate that the presence of fructose has little effect on the position of the fast, high-frequency (> 500 cm(-1)) components of the dielectric response spectrum. The low-frequency (< 0.1 cm(-1)) components, however, are markedly influenced by sugar concentration. Our analysis indicates that fructose-fructose and fructose-water interactions strongly affect the rotational-diffusion regime of molecular motions in the solutions. Increasing fructose concentration not only enhances sugar-sugar and sugar-water low frequency contributions to the dielectric loss spectrum but also slows down the reorientational dynamics of water molecules. These results are consistent with previous computer simulations carried out for other disaccharide aqueous solutions. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs