Modeling of colloid agglomeration inhibition inside a slitlike pore.

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.

Microscopic structure and thermodynamics of a core-softened model fluid: insights from grand canonical Monte Carlo simulations and integral equations theory.

We have studied the microscopic structure and thermodynamic properties of isotropic three-dimensional core-softened model fluid by using extensive grand canonical Monte Carlo computer simulations and Ornstein-Zernike integral equations with hypernetted chain and Rogers-Young closures. Applied simulation tools permit to obtain insights into the properties of the model in addition to available molecular dynamics data of other authors. We discuss equation of state in the density-chemical potential projection and explore the temperature dependence of the chemical potential along different isochores.

Square-well fluid modelling of protein liquid-vapor coexistence.

The liquid-vapor phase diagrams for square-well fluid with extremely short attractive well, lambda=1.05 and 1.1, are obtained by means of canonical Monte Carlo simulations.

On the corresponding states law of the Yukawa fluid.

We have analyzed the currently available simulation results as well as performed some additional Monte Carlo simulation for the hard-core attractive Yukawa fluid in order to study its corresponding state behavior. We show that the values of reduced surface tension map onto the master curve and a universal equation of state can be obtained in the wide range of the attractive Yukawa tail length after a certain rescaling of the number density. Some comparisons with other nonconformal potentials are presented and discussed.

Temperature dependence of the colloidal agglomeration inhibition: computer simulation study.

There exist experimental evidences that the structure and extension of colloidal aggregates in suspensions change dramatically with temperature. This results in an associated change in the suspension rheology. Experimental studies of the inhibitor applications to control the particle clustering have revealed some unexpected tendencies.

Phase diagram and surface tension of the hard-core attractive Yukawa model of variable range: Monte Carlo simulations.

The liquid-vapor phase diagram and surface tension for hard-core Yukawa potential with 4 View Article and Find Full Text PDF

Corrosion inhibitors: design, performance, and computer simulations.

The development of a methodology to predict the performance of a corrosion inhibitor (CI) using specific types of modeled and experimental surfaces and their subsequent estimation is presented. For previously reported imidazoline CIs, the theoretical partition coefficients and molecular volumes were calculated, providing a guide for molecular engineering of new imidazolines. The new CIs, N-[2-(2-alkyl-4,5-dihydroimidazol-1-yl)ethyl]alkylamides and N-[2-(2-alkyloylaminoethylamino)ethyl]alkylamides, were designed, prepared, and their theoretical partition coefficients and molecular volumes calculated.

Negative linear compressibility in confined dilatating systems.

The role of a matrix response to a fluid insertion is analyzed in terms of a perturbation theory and Monte Carlo simulations applied to a hard sphere fluid in a slit of fluctuating density-dependent width. It is demonstrated that a coupling of the fluid-slit repulsion, spatial confinement, and the matrix dilatation acts as an effective fluid-fluid attraction, inducing a pseudocritical state with divergent linear compressibility and noncritical density fluctuations. An appropriate combination of the dilatation rate, fluid density, and the slit size leads to the fluid states with negative linear compressibility.

Modeling of drying in films of colloidal particles.

The process of film formation on a solid substrate from polymer colloid dispersion during solvent evaporation has been investigated by means of the Monte Carlo simulation method. Colloid particles are modeled as hard spheres. Time evolution of the colloid density distribution and coverage of the solid substrate are studied.

Liquid-vapor interface of square-well fluids of variable interaction range.

Properties of the liquid-vapor interface of square-well fluids with ranges of interaction lambda=1.5, 2.0, and 3.