Yukawa mixtures are important microscopic models of liquids. In order to obtain their properties, we must have accurate and consistent theories, without the issues arising from the multi-valued pressures and chemical potentials due to inconsistencies in the theory. This work tests two self-consistent integral equation theories (IETs): the modified hypernetted-chain (MHNC) theory and the zero-separation (ZSEP) based theory. These equations, by construction, automatically satisfy the pressure consistency the Gibbs-Duhem relation, as well as the zero-separation theorem. To verify, new Monte-Carlo (MC) simulations are carried out for temperatures 0.7 < T* < 1.1 and densities 0.4 < ρ* < 0.5. The Yukawa interactions u ij are symmetric (u 11 = u 22 ). The unlike u 12 is made weaker than the like-type by a factor α < 1. The structures, exemplified by the radial distribution functions, are accurately reproduced by both MHNC and ZSEP. The internal energies are predicted to within 1% of the MC data, the pressures to within 4%; and the chemical potentials to less than 3%. The vapour-liquid phase envelope is determined for a typical mixture. In this case the performance of both IETs is also shown to be satisfactory.

On the structure, property, and phase behaviour of the symmetric Yukawa mixtures: testing of the consistent integral equation theories

Pellicane G.
Secondo
;
Lee L. L.
Ultimo
2019-01-01

Abstract

Yukawa mixtures are important microscopic models of liquids. In order to obtain their properties, we must have accurate and consistent theories, without the issues arising from the multi-valued pressures and chemical potentials due to inconsistencies in the theory. This work tests two self-consistent integral equation theories (IETs): the modified hypernetted-chain (MHNC) theory and the zero-separation (ZSEP) based theory. These equations, by construction, automatically satisfy the pressure consistency the Gibbs-Duhem relation, as well as the zero-separation theorem. To verify, new Monte-Carlo (MC) simulations are carried out for temperatures 0.7 < T* < 1.1 and densities 0.4 < ρ* < 0.5. The Yukawa interactions u ij are symmetric (u 11 = u 22 ). The unlike u 12 is made weaker than the like-type by a factor α < 1. The structures, exemplified by the radial distribution functions, are accurately reproduced by both MHNC and ZSEP. The internal energies are predicted to within 1% of the MC data, the pressures to within 4%; and the chemical potentials to less than 3%. The vapour-liquid phase envelope is determined for a typical mixture. In this case the performance of both IETs is also shown to be satisfactory.
2019
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/3165743
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