Correction: Phase behavior of patchy colloids confined in patchy porous media.

Correction for 'Phase behavior of patchy colloids confined in patchy porous media' by Yurij V. Kalyuzhnyi , , 2024, , 4668-4677, https://doi.org/10.

Phase behavior of patchy colloids confined in patchy porous media.

A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media are formed by randomly distributed hard-sphere obstacles fixed in space and decorated by a certain number of off-center square-well sites. The properties of the fluid of patchy particles, represented by the fluid of hard spheres each bearing a set of the off-center square-well sites, are studied using an appropriate combination of the scaled particle theory for the porous media, Wertheim's thermodynamic perturbation theory, and Flory-Stockmayer theory.

Vapor-liquid phase behavior of a size-asymmetric model of ionic fluids confined in a disordered matrix: The collective-variables-based approach.

We develop a theory based on the method of collective variables to study the vapor-liquid equilibrium of asymmetric ionic fluids confined in a disordered porous matrix. The approach allows us to formulate the perturbation theory using an extension of the scaled particle theory for a description of a reference system presented as a two-component hard-sphere fluid confined in a hard-sphere matrix. Treating an ionic fluid as a size- and charge-asymmetric primitive model (PM) we derive an explicit expression for the relevant chemical potential of a confined ionic system which takes into account the third-order correlations between ions.

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

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.

Vapour-liquid phase diagram for an ionic fluid in a random porous medium.

We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard spheres, the so-called restricted primitive model (RPM). Considering the matrix-fluid system as a partly-quenched model, we develop a theoretical approach which combines the method of collective variables with the extension of the scaled-particle theory (SPT) for a hard-sphere fluid confined in a disordered hard-sphere matrix.

Scaled Particle Theory for Multicomponent Hard Sphere Fluids Confined in Random Porous Media.

The formulation of scaled particle theory (SPT) is presented for a quite general model of fluids confined in a random porous media, i.e., a multicomponent hard sphere (HS) fluid in a multicomponent hard sphere or a multicomponent overlapping hard sphere (OHS) matrix.

Softness and non-spherical shape define the phase behavior and the structural properties of lysozyme in aqueous solutions.

In this study, Boltzmann inversion is applied in conjunction with molecular dynamics simulations to derive inter-molecular potential for protein lysozyme in aqueous solution directly from experimental static structure factor. The potential has a soft repulsion at short distances and an attraction well at intermediate distances that give rise to the liquid-liquid phase separation. Moreover, Gibbs ensemble Monte Carlo simulations demonstrate that a non-spherical description of lysozyme is better suited to correctly reproduce the experimentally observed properties of such a phase separation.

Phase Behavior and Percolation Properties of the Patchy Colloidal Fluids in the Random Porous Media.

The lack of a simple analytical description of the hard-sphere fluid in a matrix with hard-core obstacles is limiting progress in the development of thermodynamic perturbation theories for the fluid in random porous media. We propose a simple and highly accurate analytical scheme, which allows us to calculate thermodynamic and percolation properties of a network-forming fluid confined in the random porous media, represented by the hard-sphere fluid and overlapping hard-sphere matrices, respectively. Our scheme is based on the combination of scaled-particle theory, Wertheim's thermodynamic perturbation theory for associating fluids and extension of the Flory-Stockmayer theory for percolation.

Two-Yukawa fluid at a hard wall: Field theory treatment.

We apply a field-theoretical approach to study the structure and thermodynamics of a two-Yukawa fluid confined by a hard wall. We derive mean field equations allowing for numerical evaluation of the density profile which is compared to analytical estimations. Beyond the mean field approximation, analytical expressions for the free energy, the pressure, and the correlation function are derived.

Contact theorems for anisotropic fluids near a hard wall.

In this paper, from the Born-Green-Yvon equation, we formulate a general expression for the contact value of the singlet distribution function for anisotropic fluids near a hard wall. This expression consists of two separate contributions. One is related to the bulk partial pressure for a given orientation of the molecules.

Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

Associative version of Henderson-Abraham-Barker theory is applied for the study of Mercedes-Benz model of water near hydrophobic surface. We calculated density profiles and adsorption coefficients using Percus-Yevick and soft mean spherical associative approximations. The results are compared with Monte Carlo simulation data.

Fluids in porous media. III. Scaled particle theory.

Based on a new and consistent formulation of scaled particle theory for a fluid confined in random porous media, a series of new approximations are proposed and one of them gives equations of state with excellent accuracy for a hard sphere fluid adsorbed in a hard sphere or an overlapping hard sphere matrix. Although the initial motivation was to remedy a flaw in a previous formulation of the scaled particle theory for a confined fluid, the new formulation is not a trivial and straightforward correction of the previous one. A few conceptual and significant modifications have to be introduced for developing the present formulation.

A highly accurate and analytic equation of state for a hard sphere fluid in random porous media.

An analytical equation of state (EOS) for a hard sphere fluid confined in random porous media is derived by extending the scaled particle theory to such complex systems with quenched disorders. A simple empirical correction allows us to obtain a highly accurate EOS with errors within the simulation ones. These are the first analytical results for non trivial off-lattice quench-annealed systems.

Spontaneous polarization of the neutral interface for valence asymmetric coulombic systems.

In this paper, we discuss the phenomenon of a spontaneous polarization of a neutral hard planar interface for valence asymmetric Coulombic systems. Within a field theoretical description, we account for the existence of nontrivial charge density and electric potential profiles. The analysis of the phenomenon shows that the effect is related to combinatorics in relation with the existence of the two independent species cations and anions.

On the contact conditions for the charge profile in the theory of the electrical double layer for nonsymmetrical electrolytes.

In this paper, we generalize a recently derived expression of the contact value of the charge profile for the case of nonsymmetrical electrolytes. For the electrolytes with a single type of cation and anion, this relation can be presented as the sum of three contributions. One of them is the normal component of the Maxwell electrostatic stress tensor.

New results from the contact theorem for the charge profile for symmetric electrolytes.

In this paper the contact value of the charge profile at a charged interface is presented as the sum of the normal component of the Maxwell electrostatic tensor and a new electrostatic property defined by the integral from the product of the gradient of the electrical potential and the singlet distribution function of coions (ions with sign of the charge equal to that of the interface). On physical arguments, it is conjectured that this new property is a monotonic function of the electrical charge at the wall and is limited by the bulk electrolyte pressure for large electrical charges at the wall. Using the contact theorems for the density and the charge profiles, the exact expressions for the contact values of the profiles of coions and counterions are derived and some related general properties are discussed.

Contact conditions for the charge in the theory of the electrical double layer.

In this paper, from the Born-Green-Yvon equations of the liquid-state theory, we derive a general expression for the charge-density contact value at charged interfaces. This relation is discussed, in particular, for symmetrical electrolytes. We emphasize an essential coupling between the electric properties and the density profile.

Primitive model for cation hydrolysis: a molecular-dynamics study.

A model of primitive cation MZ+ in water is introduced in order to clarify the influence of ion charge on the hydration structure and dynamic properties of highly charged cations in aqueous solutions. A flexible nonconstrained model for water molecules is used. The considered model in the case of monovalent cation M+ reduces to the realistic model for the hydration structure of Na+.

Structural rearrangement of solid surfaces due to competing adsorbate-substrate interactions.

Employing a generalized lattice gas theory and the Brownian dynamics simulation, we show that the competing displacive interaction in an adsorbate may cause a continuous distortive transition in the underlying substrate. The threshold for the transition is determined by the competition of the substrate rigidity and the quasielastic energy induced by the adsorbate. In the presence of a strong pinning and repulsive lateral interaction, the resulting structure appears as a compromise between the square lattice of the substrate and the hexagonal arrangement of the adsorbate.

Nematic model in the presence of a finite disorienting field: integral equation approach.

A fluid of uniaxial particles in a disorienting field is considered as a simple model of biaxial nematics. The model stability with respect to the spontaneous formation of a biaxial phase is investigated by means of the integral equation method. The orientational instability condition is obtained explicitly and turns into known results for the limiting cases of zero and of infinite fields.

Orientational ordering in fluids with partially constrained molecule orientations.

Molecular orientations in anisotropic fluids can be partially constrained as a result of electric or magnetic fields or interface influences. A statistical approach for the investigation of the orientational ordering in such systems is proposed. The long-range correlations are taken into account consistently.