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Isotropic–Nematic Transition and Demixing Behavior in Binary Mixtures of Hard Spheres and Hard Spherocylinders Confined in a Disordered Porous Medium: Scaled Particle Theory B

Hvozd, M., Patsahan, T., Holovko, M.
The Journal of physical chemistry 2018 v.122 no.21 pp. 5534-5546
Gibbs free energy, equations, isotropy, phase transition, physical phases, porous media
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory, the analytical expressions of the free energy, the pressure, and the chemical potentials of HS and HSC have been derived. The improvement of obtained results is considered by introducing the Carnahan–Starling-like and Parsons–Lee-like corrections. Phase diagrams for the isotropic–nematic transition are calculated from the bifurcation analysis of the integral equation for the orientation singlet distribution function and from the conditions of thermodynamic equilibrium. Both the approaches correctly predict the isotropic–nematic transition at low concentrations of hard spheres. However, the thermodynamic approach provides more accurate results and is able to describe the demixing phenomena in the isotropic and nematic phases. The effects of porous medium on the isotropic–nematic phase transition and demixing behavior in a binary HS/HSC mixture are discussed.