Molecular dynamics study of the transport properties and local structures of molten alkali metal chlorides. Part III. Four binary systems LiCl-RbCl, LiCl-CsCl, NaCl-RbCl and NaCl-CsCl

Wang, Jia; Wu, Jie; Lu, Guanzhong; Yu, Jianguo

doi:10.1016/j.molliq.2017.03.103

Cited by 21 publications

(6 citation statements)

References 42 publications

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“…Theoretical methods of calculating the partial radial distribution function (RDF), angular distribution function, coordination distribution function, density, diffusion coefficient, and ionic conductivity were introduced in our previous reports [15][16][17]. The angular distribution function and coordination numbers distribution function were processed based upon the trajectory files by python.…”

Section: Evaluated Propertiesmentioning

confidence: 99%

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Wang

et al. 2018

Applied Sciences

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Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

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Section: Evaluated Propertiesmentioning

confidence: 99%

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Wang

et al. 2018

Applied Sciences

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“…Molten alkali metal chlorides (MCl) are almost entirely ionic liquids with predominant Coulomb interaction between particles. However, the irregularity of the interionic distances and the superimposition of the ion–ion and ion–dipole interaction leads to the formation of locally ordered short-lived (with a lifetime of ∼10 –12 s) ionic groupingsautocomplexes. ,,, For individual alkali metal chlorides MCl, the real ionic composition of melts can be expressed as follows: n MCl = ( n − 1 ) normalM + + MCl n ( n − 1 ) − Melts contain autocomplex anions of the MCl n ( n – 1)– type, where n = 1–7, together with the M + elementary cations in the second coordination sphere. ,,,− The ionic composition of molten mixtures of alkali metal chlorides can be written in a similar way, when the average coordination number of Li + ≈ 4, K + ≈ 5–6, and Cs + ≈ 6–7. − …”

Section: Discussionmentioning

confidence: 99%

“…This affects significantly the mobility of cations: the mobility of smaller ions decreases significantly and the mobility of larger cations increases. As a result, in a wide concentration range, the mobility of larger ions is even greater than that of smaller cations (Chemla effect). ,,− …”

Section: Discussionmentioning

confidence: 99%

Electrical Conductivity and Molar Volume of (LiCl-KCl)_eut.–CsCl Molten Mixtures

Salyulev

Potapov

2023

J. Chem. Eng. Data

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The electrical conductivity of (LiCl-KCl)eut.–CsCl molten mixtures has been measured over a concentration range of 0–100 mol % CsCl and in a wide temperature span (624–1180 K). The measurements were carried out in quartz cells of the capillary type with platinum electrodes using the AC-bridge method. The molar volume of these mixtures was estimated using similar literature data. The maximum deviations of the molar volume from the additive values are ∼2%. Molar conductivity and its activation energy were calculated using the derived molar volume data. It was found that the electrical conductivity of all melts increases with increasing temperature and decreases with increasing CsCl concentration. In the molten (LiCl-KCl)eut.–CsCl mixtures, the significant negative deviations of the specific and molar electrical conductivities from additive values are observed over the whole concentration range, which indicates that the replacement of one alkaline cation by those, significantly different in size, is accompanied by a noticeable rearrangement of interparticle bonds. Therefore, the complexation in the system becomes different. According to the obtained data on electrical conductivity, the liquidus line of this system was built.

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“…The initial structures were generated using PACKMOL [29]. ) and the ideal solution (E 𝑖𝑑𝑒𝑎𝑙 ) at the same temperature using the formula: In our previous publications [20,31], it was demonstrated that a U network structure begins to form in NaCl-UCl 3…”

Section: Computational Methodologymentioning

confidence: 99%

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

Jiang,

Andersson,

Wang

et al. 2023

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Molecular dynamics study of the transport properties and local structures of molten alkali metal chlorides. Part III. Four binary systems LiCl-RbCl, LiCl-CsCl, NaCl-RbCl and NaCl-CsCl

Cited by 21 publications

References 42 publications

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Electrical Conductivity and Molar Volume of (LiCl-KCl)_eut.–CsCl Molten Mixtures

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

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Molecular dynamics study of the transport properties and local structures of molten alkali metal chlorides. Part III. Four binary systems LiCl-RbCl, LiCl-CsCl, NaCl-RbCl and NaCl-CsCl

Cited by 21 publications

References 42 publications

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

Electrical Conductivity and Molar Volume of (LiCl-KCl)eut.–CsCl Molten Mixtures

Lower-length-scale modeling of chemical additions, corrosion and fission products in select MSR base salts

Contact Info

Product

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Electrical Conductivity and Molar Volume of (LiCl-KCl)_eut.–CsCl Molten Mixtures