Two- and three-phase equilibria of polydisperse Yukawa hard-sphere fluids confined in random porous media: high temperature approximation and scaled particle theory

Hvozd, Taras; Kalyuzhnyi, Yu. V.

doi:10.1039/c6sm02613c

Cited by 10 publications

(19 citation statements)

References 29 publications

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“…The results obtained demonstrate good aggrement between the calculated liquidvapour phase diagrams of a Lennard-Jones fluid in a hard sphere matrix and the corresponding computer simulation data. To describe the pair distribution function of the reference system, the interpolation scheme [53] can also be used which combines the contact value obtained from the SPT theory with the analytical results for the pair distribution function in the bulk case with an effective density. In our future studies we plan to extend such approaches to the case of anisotropic fluids in random porous media.…”

Section: Discussionmentioning

confidence: 99%

“…Now, to calculate the parameter a we should define the pair distribution function of a hard sphere fluid in a porous medium g hs 2 (r/σ) and the attractive part of the interaction potential u attr (r, Ω 1 , Ω 2 ). As the first step for the description of g hs 2 (r/σ), the interpolation scheme proposed in [53] can be used. In this scheme, the contact value obtained from the SPT theory [56] is combined with the analytical result for the pair distribution function of the hard-sphere fluid obtained in the Percus-Yevick approximation for the bulk case [57].…”

Section: The Contribution Of Attractive Interactionsmentioning

confidence: 99%

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On generalization of Van der Waals approach for isotropic-nematic fluid phase equilibria of anisotropic fluids in disordered porous medium

Holovko¹,

Shmotolokha²

2020

Condens. Matter Phys.

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A generalized Van der Waals approach is developed for anisotropic fluids in disordered porous media. As the reference system a hard spherocylinder fluid in a disordered porous medium is considered and described in the framework of the scaled particle theory with the Carnahan-Starling and Parsons-Lee corrections. The attractive part of interaction is treated in the framework of the mean field approximation in which due to orientational dependence of the excluded volume of two spherocylinders, a coupling between attractive and repulsive contributions is found. We focus on spherocylinder fluids with sufficiently long particle lengths for which the nematicnematic transition was established. It is shown that these two nematic phases have different densities and are characterized by different orientational ordering. Strong influence of the type of interparticle attraction on the phase behaviour of anisotropic fluids in disordered porous media is established. Three simple models for this purpose are considered, namely a model with the Lennard-Jones anisotropic attraction, a model with modified Lennard-Jones attraction and a model with anisotropic square-well potential. For all considered models, the phase diagram shifts to the region of lower densities and lower temperatures as the porosity decreases.cylinders when the length of a spherocylinder L 1 → ∞ and the diameter D 1 → 0 in such a way that the non-dimensional concentration C 1 = πρ 1 L 2 1 D 1 /4 is fixed, where ρ 1 = N 1 /V, N 1 is the number of spherocylinders, V is the volume of the system [16]. The application of the scaled particle theory (SPT) previously developed for a hard-sphere fluid [18,19] provides an efficient way to incorporate higher order contributions neglected in the Onsager theory [20][21][22].Another mechanism of formation of liquid crystalline matter can be connected with anisotropic attraction usually treated in molecular mean-field approaches such as the Maier-Saupe theory [23,24]. In this approach, the orientationally dependent attractive interactions are considered as the key to the orientational order in thermotropic liquid crystals controlled by the temperature. In many cases, anisotropic fluids exhibit simultaneously lyotropic and thermotropic behaviour, which can be presented in concentration-temperature phase diagrams [15,25]. Due to this, both repulsive and attractive interactions between particles should be taken into account. This leads to the Van der Waals picture of fluids [26] in which the hard molecular core is treated as the reference system that determines the fluid structure while the attractions are incorporated by the perturbation way [27][28][29]. The generalized Van der Waals theory for anisotropic fluids was formulated by Cotter [30][31][32] and by the Gelbart group [33,34]. By combining the Onsager theory with the Van der Waals approach in the group of Jackson [15,25] for the attractive hard spherocylinders, four possible pairs of coexisting fluid phases were predicted, namely vapor-liquid, vapor-nematic, liquid-nemat...

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Section: Discussionmentioning

confidence: 99%

Section: The Contribution Of Attractive Interactionsmentioning

confidence: 99%

On generalization of Van der Waals approach for isotropic-nematic fluid phase equilibria of anisotropic fluids in disordered porous medium

Holovko¹,

Shmotolokha²

2020

Condens. Matter Phys.

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“…Our approach uses a combination of Wertheim's thermodynamic perturbation theory (TPT) for associating fluids [26][27][28] , scaled particle theory (SPT) for the porous media 5,[29][30][31][32] , and replica Ornstein-Zernike (ROZ) equations 20,21 . The latter two theories are used to describe the properties of the reference system.…”

Section: Theorymentioning

confidence: 99%

“…Δ𝐴 ℎ𝑠 is the excess free energy of the hard-sphere fluid confined in the hard-sphere matrix and Δ𝐴 𝑌 represent contribution of the Yukawa interaction to the free energy of the reference system. The former term is calculated using the SPT 5,[29][30][31][32] , which provides analytical expressions for Helmholtz free energy, chemical potential, and pressure. These expressions were explicitly presented in our previous study 5 yet, for the sake of completeness, we include them in the Appendix A.…”

Section: Theorymentioning

confidence: 99%

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Behaviour of the model antibody fluid constrained by rigid spherical obstacles. Effects of the obstacle--antibody attraction

Hvozd¹,

Kalyuzhnyi²,

Holovko³

et al. 2021

Preprint

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This study is concerned with behaviour of fluid of monoclonal antibodies (mAbs) when trapped in a confinement represented by rigid spherical obstacles that attract proteins. The antibody molecule is depicted as an assembly of seven hard spheres, organized to resemble Y shaped molecule. The antibody has two Fab and one Fc domains located in the corners of letter Y. In this calculation, only the Fab-Fab and Fab-Fc attractive pair interactions are effective. The confinement is formed by the randomly distributed hard-spheres fixed in space. The spherical obstacles, besides the size exclusion, also interact by the Yukawa attractive interaction with with each bead of the antibody molecule. We applied the combination of the scaled-particle theory, Wertheim's thermodynamic perturbation theory and the Flory-Stockmayer theory to calculate: (i) the liquid-liquid phase separation, and (ii) the percolation threshold. All these quantities were calculated as functions of the strength of the attraction between the monoclonal antibodies, and monoclonal antibodies and obstacles. The conclusion is that while the hard-sphere obstacles decrease the critical density as also, the critical temperature of the mAbs fluid, the effect of the protein-obstacle attraction is more complex.Adding the attraction to obstacle-mAbs interaction first increases the wideness of the temperature-density envelope. However, with the further increase of the obstacle-mAbs attraction intensity we observe reversal of the effect, the temperature-density curves become narrower. At some point, depending on the AC=BC interaction, the situation is observed where two different temperatures have the same fluid density (reentry point). In all the cases shown here the critical point decreases below the value for the neat fluid, but the behaviour with respect to increase of the strength of obstacle-mAbs attraction is not monotonic.

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Scaled particle theory for bulk and confined fluids: A review

Dong

Chen

2018

Sci. China Phys. Mech. Astron.

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Two- and three-phase equilibria of polydisperse Yukawa hard-sphere fluids confined in random porous media: high temperature approximation and scaled particle theory

Cited by 10 publications

References 29 publications

On generalization of Van der Waals approach for isotropic-nematic fluid phase equilibria of anisotropic fluids in disordered porous medium

On generalization of Van der Waals approach for isotropic-nematic fluid phase equilibria of anisotropic fluids in disordered porous medium

Behaviour of the model antibody fluid constrained by rigid spherical obstacles. Effects of the obstacle--antibody attraction

Scaled particle theory for bulk and confined fluids: A review

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