Fine analysis of the component effect on the microstructure of LiCl solution

Qiao, Mengdan; Wang, Meiling; Meng, Xianze; Zhu, Hanyu; Ji, Zhiyong; Zhao, Yingying; Liu, Jie; Wang, Shizhao; Guo, Xiaofu; Wang, Jing; Bi, Jingtao; Zhang, Panpan; Tommaso, Devis Di; Li, Fēi; Yuan, Junsheng

doi:10.1016/j.molliq.2023.121238

Cited by 4 publications

(1 citation statement)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These findings are consistent with the experimental results . Qiao et al also found that compared with Li + , Cl – forms more contact ion pairs with Mg 2+ . This can be explained by differences in ion interaction .…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

He,

Feng,

et al. 2024

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Nucleation properties of mixed Na 2 SO 4 /K 2 SO 4 solutions were investigated by molecular dynamics simulations. In the mixed solution, ions were attracted to each other and collided to form ion pairs or small clusters, and deposition occurred after further collisions up to a certain scale. The radial distribution function, hydrogen bonding, PMF curves, and coordination number indicated that K + had a stronger ability to attract water molecules, and in the presence of K + , water molecules in the vicinity of Na + were decreased, and the probability of collision between Na + and SO 4 2− ascended. This accelerated the deposition of Na 2 SO 4 . The deposition mechanism in the mixed solution was summarized based on the simulation results. It was also found that the nucleation of Na 2 SO 4 was more sensitive to temperature and that of K 2 SO 4 was more sensitive to concentration in the mixed solution.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

He,

Feng,

et al. 2024

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

Effect of ionic association on the pressure-driven Li+/Mg2+ permselective transport through nanochannels

Zhang,

Yu,

Jiang

et al. 2024

Separation and Purification Technology

View full text Add to dashboard Cite

Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations

Fei,

Wang,

Qiao

et al. 2023

J. Phys. Chem. B

Self Cite

View full text Add to dashboard Cite

Aqueous solutions of magnesium chloride (MgCl 2 (aq)) are often used to test advances in the theory of electrolyte solutions because they are considered an ideal strong 2:1 electrolyte. However, there is evidence that some ion association occurs in these solutions, even at low concentrations. Even a small ion-pairing constant can have a significant impact on the chemical speciation of ions, so it is important to determine whether ion pairing actually occurs. In this study, MgCl 2 (aq) with concentrations ranging from 1 to 35% was studied using three methods: X-ray scattering (XRS) with the Shanghai Synchrotron Radiation Facility (SSRF) and silver-anode laboratory sources, Raman spectroscopy, and molecular dynamics (MD) simulations with the COMPASS-II and Madrid force fields. XRS results were analyzed in the framework of PDF theory to obtain the reduced structure function F(Q) and the reduced pair distribution function G(r). The F(Q) values from synchrotron radiation and laboratory sources both showed that the tetrahedral hydrogen bonds in bulk water were destroyed with the increased MgCl 2 concentration. The results of G(r) indicated that the main peaks centered at 2.05 and 2.80 Å can be ascribed to the interactions of Mg−O and O−O, respectively. The peak at 3.10 Å is attributed to the combined effect of O−O and Cl−O. By comparing the structural information on MgCl 2 solution obtained from the two light sources, it was found that both SSRF and silver-anode laboratory sources can reflect the abovementioned structural information on MgCl 2 solution. The radial distribution function (RDF) obtained from MD simulations of MgCl 2 solutions assigned the peaks at 2.0, 2.8, and 3.2 Å to the Mg−O, O−O, and Cl−O interatomic pairs, respectively. The decrease in the O−O coordination number confirms that the hydrogen-bonding network of water is disrupted by increasing MgCl 2 observed by X-ray scattering. The proportion of Mg−Cl contact ion pairs gradually increases with MgCl 2 concentration as does the coordination number. Raman spectroscopy results show that the bond type changes from double donor double acceptor (DDAA) to single donor−single acceptor (DA) with increasing concentration, providing explicit details of the hydrogen-bond evolution in the aqueous solution.

show abstract

Fine analysis of the component effect on the microstructure of LiCl solution

Cited by 4 publications

References 42 publications

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

Effect of ionic association on the pressure-driven Li+/Mg2+ permselective transport through nanochannels

Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations

Contact Info

Product

Resources

About

Fine analysis of the component effect on the microstructure of LiCl solution

Cited by 4 publications

References 42 publications

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na2SO4/K2SO4 Solution in Supercritical Water

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na2SO4/K2SO4 Solution in Supercritical Water

Effect of ionic association on the pressure-driven Li+/Mg2+ permselective transport through nanochannels

Comparative Investigation of the Microstructure of MgCl2 Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations

Contact Info

Product

Resources

About

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na₂SO₄/K₂SO₄ Solution in Supercritical Water

Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations