A stepwise approximation for modeling of the wall–fluid potential of a mesoscopic pore

A dimerizing fluid of hard discs is studied using two-dimensional (2D) Wertheim’s Ornstein-Zernike (WOZ) equation and associative Percus-Yevick (APY) closure. Dimerization takes place due to site-site associative interactions. The dependences of the association constant on disc density at different association energies are obtained. We calculate the compressibility and the virial equations of state (EOS) using the solution of the WOZ equation. Theoretical structure and thermodynamics is compared with Monte Carlo computer simulation data. Extension of our solution for polymerizing models is of special interest for the development of EOS for 2D chain fluids.

The structure of two-dimensional dimerizing fluids from Wertheim’s Ornstein-Zernike equation

An extended particle agglomeration control model and Monte Carlo simulation methodology were used to describe the behavior of the colloidal aggregation process in presence of inhibitor as a confined fluid. In this work results about the mean cluster size, Z, with respect to different variables, temperature, inhibitor concentration and pore size, are presented and showed that Z strongly depends on the slitlike pore size. In addition, a temperature interval where the heating of the system leads to the particle clustering was found.

Modeling of colloid agglomeration inhibition inside a slitlike pore

A Two-Dimensional Model for Equilibrium Partitioning of a Fluid Mixture through a Microporous Semipermeable Crystalline Membrane. A Monte Carlo Study

We have considered a simple, hard-core-type model for an inhomogeneous system consisting of a dimerizing fluid and a microporous solid membrane with a slit shape. The system is confined to a wide slitlike pore. The bulk and porous regions are in thermodynamic equilibrium. Monte Carlo canonical simulation results are presented for the density distributions of the particles in the bulk fluid region, in layers close to the outer surfaces of the porous solid and inside the crystalline membrane. We have observed that dimers prefer to be located in the interstices of the membrane channels rather than in the membrane cavities. The pressure is obtained from the density profiles on the walls of a wide pore. We show that the adsorption isotherms and the partition coefficients are sensitive to the association energy between fluid particles. For almost all densities, the partition coefficient of the monomers is found to be higher than for those particles that belong to dimers. This reflects the shape selectivity of t...

Equilibrium partitioning of a dimerizing fluid through a microporous solid: a monte carlo study of the density distributions and adsorption isotherms

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Equilibrium partitioning of a dimerizing fluid through a microporous solid: a monte carlo study of the density distributions and adsorption isotherms