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Updated: Dec 20, 2025
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Interactions in saccharide/cation/water systems: Insights from density functional theory.
J Teychené1, H Roux-de Balmann2, L Maron3
1TBI, Université de Toulouse, INSA, INRA, CNRS, Toulouse, France.
Food Chemistry
|May 28, 2020
Summary
This study used quantum mechanics to analyze saccharide-cation interactions in water. Cations dehydrate saccharides, with the extent depending on the cation
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Biochemistry
Background:
- Saccharide-ion interactions are crucial in chemistry, biology, and food science.
- Understanding these interactions requires detailed molecular-level analysis.
Purpose of the Study:
- To develop a quantum mechanics methodology for characterizing saccharide-cation-water interactions.
- To elucidate the influence of cations on saccharide hydration and vice versa.
Main Methods:
- Quantum mechanics calculations were employed.
- Saccharide hydration properties (coordination numbers, enthalpy) were determined for xylose, glucose, and sucrose in water.
- The effects of various cations on saccharide hydration were evaluated.
Main Results:
- Saccharide hydration properties correlate with the number of hydrophilic groups.
- In saccharide/cation/water systems, both saccharides and cations undergo dehydration.
- The degree of saccharide dehydration is cation-dependent.
Conclusions:
- The study provides a quantum mechanical framework for understanding saccharide-cation interactions in aqueous solutions.
- Cation-induced dehydration of saccharides is a significant phenomenon, varying with cation type.
- This research offers insights into molecular interactions relevant to various scientific and industrial fields.
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