Role of the triple solute/ion/water interactions on the saccharide hydration: A volumetric approach

Teychené, Johanne; Balmann, Hélène Roux-de; Galier, Sylvain

doi:10.1016/j.carres.2017.06.006

Cited by 11 publications

(21 citation statements)

References 48 publications

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“…Apparent molar volumes of saccharides, V Φ,S , which characterize the hydration state of the solute, have been determined in ref ( 12 ). At infinite dilution, the apparent molar volumes, V ϕ,S 0 , are equal in value to the standard partial molar volumes.…”

Section: Methodsmentioning

confidence: 99%

“…In our previous work, a systematic volumetric study of saccharides (xylose, glucose, and sucrose) in the presence of various electrolytes (LiCl, NaCl, KCl, Na 2 SO 4 , K 2 SO 4 , CaCl 2 , MgCl 2 , MgSO 4 ) has been carried out from density measurements at 298.15 K. 12 From this data, the saccharide hydration number at infinite dilution n H (expressed in molecules of water per molecule of solute), which explicitly reveals the solute hydration degree, has been calculated for different ionic compositions. The results are given in Supporting Information, in Table S1 .…”

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confidence: 99%

“…Thus, ion–water interactions have to be considered for a better understanding of the saccharide hydration properties in the presence of various ions. 12 …”

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confidence: 99%

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Why Are Saccharides Dehydrated in the Presence of Electrolytes? Insights from Molecular Modeling and Thermodynamic Measurements

et al. 2018

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The mechanisms governing the interactions of neutral polar solutes with ions in aqueous solutions are still poorly understood, despite the importance of this phenomenon in many fields (chemistry, physicochemistry, biology, food industries). In order to go further through the understanding of the molecular mechanisms governing the ions’ specific effects, this paper presents a generic method dealing with the characterization and understanding of interactions between saccharides and ions in aqueous systems. For that, an original approach combining a computational technique and experimental measurements (thermodynamic properties) is proposed to explain and rationalize the relationship between the solute hydration and the physical chemistry of the ions in solution (cation/anion, charge, size, and hydration). These relationships make it possible to evaluate the hydration state of a saccharide, a polar neutral molecule, according to the ionic composition, from the knowledge of the ions’ hydration properties. This work proposes new insight into molecular mechanisms governing the polar neutral solute/ion interactions and a new understanding of the hydration phenomenon in electrolytic solutions.

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Section: Methodsmentioning

confidence: 99%

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confidence: 99%

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Why Are Saccharides Dehydrated in the Presence of Electrolytes? Insights from Molecular Modeling and Thermodynamic Measurements

et al. 2018

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“…In our previous work, the saccharides hydration numbers (xylose, glucose, sucrose) have been calculated in various electrolytes (LiCl, NaCl, KCl, Na 2 SO 4 , K 2 SO 4 , CaCl 2 , MgCl 2 , MgSO 4 ), for different ionic compositions, from thermodynamic data (Teychené, Roux De Balmann, & Galier, 2017). It has been shown that the saccharide hydration number decreases with the increase of the electrolyte molality, de pending on the electrolyte nature.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2020

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Interactions between saccharides and ions in aqueous solutions are of great importance in many fi elds (chem istry, physico-chernistry, 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 fi rst part, the saccharide hydration properties (xylose, glucose, sucrose) in pure water are deterrnined. Results show that the saccharide coordination numbers, as well as the saccharides hydration enthalpy, increase with the saccharide hydrophilic group number. In the second par t, the influence of cations on saccharides hydration properties, and inversely, is evaluated. In sac charide/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 sequenoe of saccharides was explained from the study of saccharide/cation interactions.

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“…In the vicinity of an ion, electrostatic interactions control the formation and the structure of the hydration layer. These interactions play a fundamental role in the thermodynamic behavior of the solutions [6]. For example, the addition of NaCl or LiCl in an aqueous saccharide solution reduces the water mobility, resulting in an increase in the intrinsic viscosity of the solution [7].…”

Section: Introductionmentioning

confidence: 99%

Investigation of ions hydration using molecular modeling

Teychené

Balmann

Maron

et al. 2019

Journal of Molecular Liquids

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Ion hydration phenomena are of great interest in the fields of physics, chemistry, biology, geochemistry and environment. However, few studies using identical calculation methods to characterize the hydration properties of ions in water and in electrolytic systems are available. Hence, it is difficult to compare the hydration properties of ions when they come from different methods. The objective of this work is, therefore, to use a unique approach to compare the hydration properties of ions in pure water and in presence of counter-ion using a quantum mechanical method, the Density Functional Theory (DFT). For this purpose, a methodology based on the decomposition of the system's energy is described and implemented in this study. In the first part, quantum mechanics calculations are used to determine the hydration properties of ions, without counter-ion, in presence of water molecules. In the second part, the hydration characteristics of solutes in systems containing ions, counter-ions and water molecules are studied. Results show that the presence of an anion (Cl − or SO 4 2−) does not cause structural and energetic changes in the cation first hydration layer (Li + , Na + , K + , Mg 2+ , Ca 2+). Conversely, the anion first hydration layer depends on the cation of the system.

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Role of the triple solute/ion/water interactions on the saccharide hydration: A volumetric approach

Cited by 11 publications

References 48 publications

Why Are Saccharides Dehydrated in the Presence of Electrolytes? Insights from Molecular Modeling and Thermodynamic Measurements

Why Are Saccharides Dehydrated in the Presence of Electrolytes? Insights from Molecular Modeling and Thermodynamic Measurements

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

Investigation of ions hydration using molecular modeling

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