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.

Protein Association in Solution: Statistical Mechanical Modeling.

Protein molecules associate in solution, often in clusters beyond pairwise, leading to liquid phase separations and high viscosities. It is often impractical to study these multi-protein systems by atomistic computer simulations, particularly in multi-component solvents. Instead, their forces and states can be studied by liquid state statistical mechanics.

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

This study investigates the behaviour of a fluid of monoclonal antibodies (mAbs) when trapped in a confinement represented by rigid spherical obstacles that attract antibodies. The antibody molecule is depicted as an assembly of seven hard spheres (7-bead model), organized to resemble a -shaped object. The model antibody has two Fab and one Fc domains located in the corners of letter .

Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results.

Thermodynamic properties and structure of binary mixtures of patchy and spherical colloids are studied using a recently developed theory [Y. V. Kalyuzhnyi, et al.

Aggregation, liquid-liquid phase separation, and percolation behaviour of a model antibody fluid constrained by hard-sphere obstacles.

This study is concerned with the behaviour of proteins within confinement created by hard-sphere obstacles. An individual antibody molecule is depicted as an assembly of seven hard spheres, organized to resemble a Y-shaped (on average) antibody (7-bead model) protein. For comparison with other studies we, in one case, model the protein as a hard sphere decorated by three short-range attractive sites.

Integral equation theory for a mixture of spherical and patchy colloids: analytical description.

An analytic theory for the structure and thermodynamics of two-component mixtures of patchy and spherical colloids is developed. The theory is based on an analytical solution of the multidensity Ornstein-Zernike equation supplemented by the associative Percus-Yevick closure relations. We derive closed-form analytic expressions for the partial structure factors and thermodynamic properties using the energy route for the model with arbitrary number of patches and any hard-sphere size ratio of the particles.

Phase Equilibria of Polydisperse Square-Well Chain Fluid Confined in Random Porous Media: TPT of Wertheim and Scaled Particle Theory.

Extension of Wertheim's thermodynamic perturbation theory and its combination with scaled particle theory is proposed and applied to study the liquid-gas phase behavior of polydisperse hard-sphere square-well chain fluid confined in the random porous media. Thermodynamic properties of the reference system, represented by the hard-sphere square-well fluid in the matrix, are calculated using corresponding extension of the second-order Barker-Henderson perturbation theory. We study effects of polydispersity and confinement on the phase behavior of the system.

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

We have studied the phase behavior of polydisperse Yukawa hard-sphere fluid confined in random porous media using extension and combination of high temperature approximation and scaled particle theory. The porous media are represented by the matrix of randomly placed hard-sphere obstacles. Due to the confinement, polydispersity effects are substantially enhanced.

Melting upon cooling and freezing upon heating: fluid-solid phase diagram for Švejk-Hašek model of dimerizing hard spheres.

A simple model of dimerizing hard spheres with highly nontrivial fluid-solid phase behavior is proposed and studied using the recently proposed resummed thermodynamic perturbation theory for central force (RTPT-CF) associating potentials. The phase diagram has the fluid branch of the fluid-solid coexistence curve located at temperatures lower than those of the solid branch. This unusual behavior is related to the strong dependence of the system excluded volume on the temperature, which for the model at hand decreases with increasing temperature.

Modeling phase transitions in mixtures of β-γ lens crystallins.

We analyze the experimentally determined phase diagram of a γD-βB1 crystallin mixture. Proteins are described as dumbbells decorated with attractive sites to allow inter-particle interaction. We use thermodynamic perturbation theory to calculate the free energy of such mixtures and, by applying equilibrium conditions, also the compositions and concentrations of the co-existing phases.

Protein aggregation in salt solutions.

Protein aggregation is broadly important in diseases and in formulations of biological drugs. Here, we develop a theoretical model for reversible protein-protein aggregation in salt solutions. We treat proteins as hard spheres having square-well-energy binding sites, using Wertheim's thermodynamic perturbation theory.

Theoretical and numerical investigations of inverse patchy colloids in the fluid phase.

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented with the associative Percus-Yevick approximation (APY).

Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions.

The Blum-Hoye [J. Stat. Phys.

Phase coexistence in a polydisperse charged hard-sphere fluid: polymer mean spherical approximation.

We have reconsidered the phase behavior of a polydisperse mixture of charged hard spheres (CHSs) introducing the concept of minimal size neutral clusters. We thus take into account ionic association effects observed in charged systems close to the phase boundary where the properties of the system are dominated by the presence of neutral clusters while the amount of free ions or charged clusters is negligible. With this concept we clearly pass beyond the simple level of the mean spherical approximation (MSA) that we have presented in our recent study of a polydisperse mixture of CHS [Yu.

Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: theory and simulation.

The accuracy of several theories for the thermodynamic properties of the Yukawa hard-sphere chain fluid are studied. In particular, we consider the polymer mean spherical approximation (PMSA), the dimer version of thermodynamic perturbation theory (TPTD), and the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR). Since the original version of SAFT-VR for Yukawa fluids is restricted to the case of one-Yukawa tail, we have extended SAFT-VR to treat chain fluids with two-Yukawa tails.

Phase coexistence in polydisperse charged hard-sphere fluids: mean spherical approximation.

Taking advantage of the availability of the analytic solution of the mean spherical approximation for a mixture of charged hard spheres with an arbitrary number of components we show that the polydisperse fluid mixture of charged hard spheres belongs to the class of truncatable free energy models, i.e., to those systems where the thermodynamic properties can be represented by a finite number of (generalized) moments of the distribution function that characterizes the mixture.