Local structure in lithium chloride solution: a Monte-Carlo simulation study

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

doi:10.1080/08927022.2021.1956684

Cited by 6 publications

(3 citation statements)

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Section: Hydration Number In Aqueous Solutionmentioning

confidence: 99%

“…Carlo simulations [23] and molecular dynamics simulations [15]. Recently, using the Monte Carlo simulation [23], when the LiCl concentration increased from ~0 to 1.9 M, the hydration number of the Li + ion increased from 3.85 to 3.95, and then gradually decreased to 3.30. Using the molecular dynamics simulations [15], when the LiCl concentration increased from 1.4 M to 15 M, the hydration number of Clincreased from 7.4 to 8.4 and then gradually decreased to 8.2.…”

Section: Hydration Number In Aqueous Solutionmentioning

confidence: 99%

“…For the study of the microstructure and interaction of Li + ion solution, various theoretical methods and experimental methods are mainly adopted. The theoretical methods were usually classical molecular dynamics simulation [11][12][13][14][15][16][17], QM/MM molecular dynamics simulation [18,19], Monte Carlo simulation [14,[20][21][22][23], and microsolvent simulation [24]. The experimental methods were usually neutron diffraction [22,25], NMR spectrum [26], X-ray diffraction [22,27], X-ray scattering Raman spectrum [28], Raman spectrum [29][30][31], dielectric relaxation spectrum [32],…”

Section: Introductionmentioning

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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Section: Hydration Number In Aqueous Solutionmentioning

confidence: 99%