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

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 (u₁₁ = u₂₂). The unlike u₁₂ 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Yukawa mixtures
• integral equations
• self-consistent
• thermodynamic & phase properties
• Monte-Carlo simulation

Acknowledgements

G. P. acknowledges financial support from the National Research Foundation (NRF) of South Africa with grant no. 106020. A. M. acknowledges financial support from the National Institute of Theoretical Physics (NiTHEP) of South Africa.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by National Research Foundation [grant number 106020].