Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration

Beladjine, S.; Amrani, Mohamed; Zanoun, A.; Belaïdi, A.; Vergoten, Gérard

doi:10.1016/j.comptc.2011.09.010

Cited by 19 publications

(14 citation statements)

References 40 publications

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“…From the excluded volume perspective, the release of solvent on aggregation increases the effective volume available to other ions and clusters. The numbers of closely associated solvent per ion (estimated here as 5.3 for Na + and 7.2 for Cl − , similar to values in the literature; see Supporting Information Table S2 for details) are comparable to the total number of solvents per ion pair in the 3.88 m system, it is not surprising that solvent scarcity will influence aggregation in a nonideal way.…”

Section: Resultssupporting

confidence: 83%

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Patel

Kindt

2018

J Comput Chem

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The partition‐enabled analysis of cluster histograms (PEACH) method is used to calculate the free energy surface of NaCl aggregation using cluster statistics from MD simulations of small systems (40–90 ions plus solvent) in four solvents. In all cases (pure methanol, pure water, and two methanol/water mixtures) NaCl clusters show a transition from amorphous to rocksalt structure with increasing cluster size. The crossover sizes, and the apparent kinetic barrier to ordering, increase with increasing water content. Implications for the proposed two‐step mechanism of NaCl crystal nucleation (in which the ordered structure emerges from a large disordered cluster), and how this mechanism might depend on solvent and on degree of supersaturation, are discussed. In pure water, nonideal crowding effects that promote clustering are identified from systematic concentration‐dependent deviations between simulation results and the PEACH model fit. In contrast, the ability of PEACH to fit aggregation statistics in mixed solvents is consistent with negligible interactions between ions in different clusters. © 2018 Wiley Periodicals, Inc.

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Section: Resultssupporting

confidence: 83%

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Patel

Kindt

2018

J Comput Chem

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“…Molecular dynamics simulations were performed on some of these systems to understand exactly the preirradiation configuration of the various components in these highly concentrated salt solutions. There is already a considerable amount of molecular dynamics studies on such systems: Several studies have focused on infinite dilution systems to study ion–water solvation shells and calculations of potential of mean force. − A large amount of simulation work has also been done at various concentrations to study ion pair association and evaluate contact ion pairs (CIP configurations) and solvent-separated ion pairs (SSIP configurations). − More recently, different experimental and simulation studies have focused on the local structure of water, − which is the most relevant quantity to understand competition reactions of fast transients of radiolytic products. Our molecular dynamics study is mostly dedicated to the determination of the structure of the first solvation shell of water molecules in a concentration range corresponding to the pulse radiolysis experiments.…”

Section: Resultsmentioning

confidence: 99%

Competition Reactions of H₂O^•+ Radical in Concentrated Cl^– Aqueous Solutions: Picosecond Pulse Radiolysis Study

et al. 2012

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Picosecond pulse-probe radiolysis measurements of highly concentrated Cl(-) aqueous solutions are used to probe the oxidation mechanism of the Cl(-). The transient absorption spectra are measured from 340 to 710 nm in the picosecond range for the ultrafast electron pulse radiolysis of halide solutions at different concentrations up to 8 M. The amount of Cl(2)(•-) formation within the electron pulse increases notably with increasing Cl(-) concentration. Kinetic measurements reveal that the direct ionization of Cl(-) cannot solely explain the significant amount of fast Cl(2)(•-) formation within the electron pulse. The results suggest that Cl(-) reacts with the precursor of the OH(•) radical, i.e., H(2)O(•+) radical, to form Cl(•) atom within the electron pulse and the Cl(•) atom reacts subsequently with Cl(-) to form Cl(2)(•-) on very short time scales. The proton transfer reaction between H(2)O(•+) and the water molecule competes with the electron transfer reaction between Cl(-) and H(2)O(•+). Molecular dynamics simulations show that number of water molecules in close proximity decreases with increasing concentration of the salt (NaCl), confirming that for highly concentrated solutions the proton transfer reaction between H(2)O(•+) and a water molecule becomes less efficient. Diffusion-kinetic simulations of spur reactions including the direct ionization of Cl(-) and hole scavenging by Cl(-) show that up to 30% of the H(2)O(•+) produced by the irradiation could be scavenged for solutions containing 5.5 M Cl(-). This process decreases the yield of OH(•) radical in solution on the picosecond time scale. The experimental results for the same concentration of Cl(-) at a given absorbed dose show that the radiation energy absorbed by counterions is transferred to Cl(-) or water molecules and the effect of the countercation such as Li(+), K(+), Na(+), and Mg(2+) on the oxidation yield of Cl(-) is negligible.

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“…The significant shifting difference for all marked peaks of sucrose in the presence of 4.8% NaCl solution at room temperature and 60℃ indicated the important role of temperature, particularly an expected more important role for polysaccharides that have poor solubility in water due to large molecular weight. NaCl concentration was well known to have strong effect on hydrogen bonding in water due to solvation [15][16][17] ; here it was also found to influent deconstruction of hydrogen bonding network and generation of H-Cl bonds remarkably for all selected monosaccharides and oligosaccharides. The higher concentration of NaCl solution, the better effect on deconstruction of hydrogen bonding network based on 1 H NMR shifting.…”

Section: H Nmr Shift Changes Of Sucrose Trehalose and Stachyose Corrmentioning

confidence: 55%

NMR Elucidation of “NaCl Effect” in Carbohydrates Conversion Toward a Rational Prediction

Zhu¹,

H²,

Y³

et al. 2019

Preprint

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<p>“NaCl Effect” was well known in biomass chemical degradation including carbohydrate transformations, in which NaCl had significant positive effect in promoting/catalyzing particular transformation. However, direct evidence was very rare in proposed mechanisms to elucidate “NaCl Effect”, here we reported <sup>1</sup>H NMR evidences of “NaCl Effect” on different saccharides and at once non-selective bonding of Cl-H was proposed instead of sequence bonding during deconstruction of hydrogen bonding network based on evidences. A general recommending NaCl usage based on total hydroxyls on saccharides could well explain the best effect of hydrogen bonding destruction in most reported literatures.</p>

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Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration

Cited by 19 publications

References 40 publications

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Competition Reactions of H₂O^•+ Radical in Concentrated Cl^– Aqueous Solutions: Picosecond Pulse Radiolysis Study

NMR Elucidation of “NaCl Effect” in Carbohydrates Conversion Toward a Rational Prediction

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Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration

Cited by 19 publications

References 40 publications

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

Competition Reactions of H2O•+ Radical in Concentrated Cl– Aqueous Solutions: Picosecond Pulse Radiolysis Study

NMR Elucidation of “NaCl Effect” in Carbohydrates Conversion Toward a Rational Prediction

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Competition Reactions of H₂O^•+ Radical in Concentrated Cl^– Aqueous Solutions: Picosecond Pulse Radiolysis Study