Some Properties of Molten KCl at High Density Studied by MD Simulation

Refractive indices of TlNO3, AgNO3, and ZnCl2 ionic melts were measured by a goniometer method using visible light at nine wavelengths. The refractive indices of these pure melts were represented conveniently as functions of both temperature and wavelength by means of a two-dimensional least squares method. According to the obtained formulas, the refractive indices were extrapolated to infinite wavelength so that the electronic polarizabilities of Tl+, Ag+, and Zn2+ ions in each pure melt were evaluated in terms of the Clausius–Mossotti equation to be 4.16, 2.07, and 0.78 A3 at 420 °C, respectively. It was made clear even in the molten state, by correlating the electronic polarizabilities of ions with the ionic radii, that the electronic polarizabilities were unequivocally governed by the electron configuration as well as being affected by the ionic radii.

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Electronic polarizabilities of Tl+, Ag+, and Zn2+ ions estimated from refractive index measurements of TlNO3, AgNO3, and ZnCl2 melts

Iwadate

Kawamura

Murakami

et al. 1982

The Journal of Chemical Physics

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Examination of reference potentials for the molten K_x(KCl)_1-xsystem by the Percus-Yevick approximation

et al. 1987

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The structure of the molten Kx(KC1)I_ x system at the metal rich side has been investigated by using three kinds of reference potential, which are the simplified versions of the model pair potentials proposed previously, within the framework of the Percus-Yevick (PY) approximation. It is shown that the sharp rise of the total structure factor at low momentum transfers, which is characteristic of the neutron diffraction experiment, and the very long range correlation between anions are due to the relatively weak attraction between anions. The similarity of the results for the screened and the unscreened Coulomb potentials is pointed out. The existence of the same similarity has been tested in the case of pure molten KC1. The four kinds of screened potentials, which were obtained for Ko.8(KC1)o.2, have been used to mimic the pair distribution functions of the molten KC1 system. The results are compared with those of the simulation calculation and of the mean spherical approximation (MSA) calculations for the Yukawa and the Coulomb potentials with hard cores. The entropy values for the latter two potentials are calculated. A good agreement with experiment is obtained by the use of the electronic dielectric constant e = 2.112 in the case of the Coulomb potentials.

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Estimation of contributions to the solubility of Ar gas in molten KCl by the molecular dynamics method

Fukase¹,

Takagi²,

Naito³

et al. 1986

J. Phys. C: Solid State Phys.

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Some Properties of Molten KCl at High Density Studied by MD Simulation

Cited by 5 publications

References 7 publications

Electronic polarizabilities of Tl+, Ag+, and Zn2+ ions estimated from refractive index measurements of TlNO3, AgNO3, and ZnCl2 melts

Electronic polarizabilities of Tl+, Ag+, and Zn2+ ions estimated from refractive index measurements of TlNO3, AgNO3, and ZnCl2 melts

Examination of reference potentials for the molten K_x(KCl)_1-xsystem by the Percus-Yevick approximation

Estimation of contributions to the solubility of Ar gas in molten KCl by the molecular dynamics method

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Some Properties of Molten KCl at High Density Studied by MD Simulation

Cited by 5 publications

References 7 publications

Electronic polarizabilities of Tl+, Ag+, and Zn2+ ions estimated from refractive index measurements of TlNO3, AgNO3, and ZnCl2 melts

Electronic polarizabilities of Tl+, Ag+, and Zn2+ ions estimated from refractive index measurements of TlNO3, AgNO3, and ZnCl2 melts

Examination of reference potentials for the molten Kx(KCl)1-xsystem by the Percus-Yevick approximation

Estimation of contributions to the solubility of Ar gas in molten KCl by the molecular dynamics method

Contact Info

Product

Resources

About

Examination of reference potentials for the molten K_x(KCl)_1-xsystem by the Percus-Yevick approximation