NaCl salt effect on water structure: a Monte Carlo simulation study

Hog, Sahbi El; Rjiba, Abdelkarim; Jelassi, Jawhar; Dorbez-Sridi, Rachida

doi:10.1080/00319104.2022.2049776

Cited by 4 publications

(3 citation statements)

References 28 publications

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“…In the NaCl and KCl aqueous solution with the same concentration of 1 M, the hydration number was record to be 5.3 ±0.1 and 5.6±0.2, respectively. These numbers are agreed with those from previous infrared absorption spectroscopy with factor analysis [35], neutron diffraction [25] and molecular dynamics simulation [17,61,62]. Our results demonstrate that the hydration number of Clin LiCl aqueous solution is about 3 less than that in NaCl and KCl aqueous solutions at this concentration.…”

Section: Hydration Number In Aqueous Solutionsupporting

confidence: 91%

“…This indicates that direct contacted ion pairs of anions and cations are gradually formed with increasing the concentration of NaCl and KCl. Similar phenomena were also observed in molecular dynamics simulations [25] and Monte Carlo simulations [62]. Comparing the hydration number in dilute solution, the hydration number decreased about 1.1 and 1.2 in the saturated NaCl and KCl aqueous solution, respectively.…”

Section: Hydration Number In Aqueous Solutionsupporting

confidence: 81%

“…The water bridges can connect the protein and mRNA cap to facilitate their effective recognition. The water bridges can connect other molecules more tightly with hyaluronic acid film material [62] or carbon material 64 . Thus, it is concluded that the increase of the hydration number in the dilute region in figure 4 is mainly the result of the water bridge in solvent-sharing ion pairs Li + (H2O)Cl -.…”

Section: Hydration Number In Aqueous Solutionmentioning

confidence: 99%

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Solvent shared ion pairs and direct contacted ion pairs in LiCl aqueous solution by IR ratio spectra

Jin

Wang

Zhang

et al. 2023

Preprint

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The micro-structure and molecular interactions of Li+ salt in aqueous solutions is important in many fields. However, whether the solvent shared ion pairs and the direct contacted ion pairs exist in LiCl aqueous solutions or not, and the details about these ion pairs are still under debate. Here, we proposed a novel IR ratio method. Using this method, the hydration spectra of Cl− in LiCl, NaCl and KCl aqueous solutions were measured from the diluted concentration to the highly concentrated solution. Hydration number of Cl− from the hydration spectra was determined to be ~ 2 in the aqueous LiCl. These data demonstrated that about 3 ~ 4 Li+ replaced some water molecules in the first hydration shell of Cl−. As the concentration of LiCl increased, abnormal increase in the hydration number was observed. This is because the water molecule that bridges Li+ and Cl− in the solvent-sharing ion pair are particularly stable, which was directly proven by the red shift of the hydration spectra of Cl− in the O-H stretching region. All the hydration spectra and hydration numbers not only applied to uncover the solvent shared ion pairs and direct contacted ion pairs in LiCl aqueous solution, but also can be employed to the benchmark of force fields in the molecular dynamics simulations.

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