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Interactions in saccharide/cation/water systems: Insights from density functional theory

Teychené, Johanne and Roux-de Balmann, Hélène and Maron, Laurent and Galier, Sylvain Interactions in saccharide/cation/water systems: Insights from density functional theory. (2020) Food Chemistry, 327. 127054. ISSN 0308-8146

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Official URL: https://doi.org/10.1016/j.foodchem.2020.127054


Interactions between saccharides and ions in aqueous solutions are of great importance in many fields (chemistry, physico-chemistry, biology, food industries). Thus, this work proposes to develop a methodology dealing with the characterization and the understanding of interactions between saccharides and cations in presence of water molecules, by a quantum mechanics approach. In the first part, the saccharide hydration properties (xylose, glucose, sucrose) in pure water are determined. Results show that the saccharide coordination numbers, as well as the saccharides hydration enthalpy, increase with the saccharide hydrophilic group number. In the second part, the influence of cations on saccharides hydration properties, and inversely, is evaluated. In saccharide/cation/water systems, the decrease in hydration enthalpy of cations and saccharides shows that both species are dehydrated and that saccharide dehydration depends on the nature of the cation. The dehydration sequence of saccharides was explained from the study of saccharide/cation interactions.

Item Type:Article
HAL Id:hal-02747033
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
French research institutions > Institut national de recherche pour l'agriculture, l'alimentation et l'environnement - INRAE (FRANCE)
Université de Toulouse > Institut National des Sciences Appliquées de Toulouse - INSA (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
Deposited On:03 Jun 2020 07:33

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