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

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

doi:10.1021/acscentsci.8b00610

Cited by 11 publications

(10 citation statements)

References 29 publications

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“…For example, the variation in the apparent molar volumes of sucrose in the presence of NaCl and KCl has been attributed to the dehydration of the saccharide in presence of electrolyte (Sangster, Teng, & Lenzi, 1976). These results were later confirmed by other studies (Zhuo et al, 2000;Banipal et al, 2002). Recently, in the field of membrane separation, volumetric properties, which characterizes the saccharide hydration, have been used to understand the increase of the mass transfer of xylose, glucose, and saccharose through nanofiltration membranes in the presence of electrolytes (Boy, Roux de Balmann, & Galier, 2012).…”

Section: Introductionsupporting

confidence: 62%

“…quantities, such as the partial molar volume heat capacity (Banipal, Banipal, Ahluwalia, & Lark, 2002) or the apparent molar volume Shekaari and Kazempour, 2012), provide in formation on solute/electrolyte interactions and the solutes hydration properties. For example, the variation in the apparent molar volumes of sucrose in the presence of NaCl and KCl has been attributed to the dehydration of the saccharide in presence of electrolyte (Sangster, Teng, & Lenzi, 1976).…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionsupporting

confidence: 62%

Section: Introductionmentioning

confidence: 99%

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

et al. 2020

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“…In our previous work, the hydration properties of ions in pure water have been studied via a stepwise solvation by adding one water molecule at a time and geometry optimizations were carried out without any symmetry constraints [33]. The water-shell around the solutes was obtained using the methodology proposed by Castro et al [34] for mercury compounds and also by Zhao et al [35] for samarium complexes.…”

Section: Ions Hydration Properties In Watermentioning

confidence: 99%

“…In our previous work [33], an analysis of the main structural and energy characteristics of Li + , Na + , K + , Mg 2+ , Ca 2+ and of Cl − , SO 4 2− , in pure water was carried out.…”

Section: Ions Properties In Pure Watermentioning

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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“…Additionally, it was also observed that the saccharide dehydration increases according to the following sequences: Na + < K + < Mg 2+ < Ca 2+ and Cl − < SO 4 2− , and that the anions (Cl − or SO 4 2− ) have no influence on the cation sequence [ 23 ]. Moreover, the saccharide hydration numbers, which reflect the solute hydration state, were also determined for the various electrolytes and the different concentrations investigated from the corresponding partial molar volume of saccharides [ 24 ].…”

Section: Introductionmentioning

confidence: 99%

Advances in the Understanding of the Transfer of Saccharides through NF Membranes in the Presence of Electrolytes by Coupling Quantum Mechanics and Thermodynamic Methods

2021

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Different studies have shown that the presence of electrolytes modifies the nanofiltration performances and that the variation of the neutral solute transfer is mainly governed by the modification of the solute properties. The objective of this work is to strengthen the understanding of the impact of the ion composition and to progress in the long-term objective for the prediction of the nanofiltration performances. The methodology is based on the comparison of the hydration properties obtained by experimental and theoretical approaches with the mass transfer of saccharides. The key role of the saccharide hydration number to understand the impact of the ionic composition on the saccharide transfer is clearly demonstrated. Moreover, it is established that the number of saccharide/cation interactions, which increases with the cation coordination number, is a key parameter to understand the mechanisms governing the impact of the nature of the cation on the saccharide mass transfer modification. Finally, correlations are obtained between the saccharide hydration number decrease and the variation of the saccharide radius calculated using a hydrodynamic model for different ionic compositions and operating modes (diffusion and filtration). From these results, it could be possible to evaluate the saccharide transfer for a given saccharide/electrolyte system transfer.

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

Cited by 11 publications

References 29 publications

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

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

Investigation of ions hydration using molecular modeling

Advances in the Understanding of the Transfer of Saccharides through NF Membranes in the Presence of Electrolytes by Coupling Quantum Mechanics and Thermodynamic Methods

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