Collective excitations in 2D hard-disc fluid.

Collective dynamics of a two-dimensional (2D) hard-disc fluid was studied by molecular dynamics simulations in the range of packing fractions that covers states up to the freezing. Some striking features concerning collective excitations in this system were observed. In particular, the short-wavelength shear waves while being absent at low packing fractions were observed in the range of high packing fractions, just before the freezing transition in a 2D hard-disc fluid.

Topological defects around a spherical nanoparticle in nematic liquid crystal: coarse-grained molecular dynamics simulations.

We consider the applicability of coarse-grained molecular dynamics for the simulation of defects in a nematic liquid crystal around a colloidal particle. Two types of colloids are considered, a soft colloid resembling a liquid crystal dendrimer or a similar macromolecule. In addition, a decorated colloid is used which could represent a gold nanoparticle with mesogen-modified surface.

Vapor-liquid coexistence in 2D square-well fluid with variable range of attraction: Monte Carlo simulation study.

Monte Carlo simulation study of the vapor-liquid coexistence in two-dimensional square-well fluid with 12 different values of the attraction shell width are reported. The densities of coexisting vapor and liquid phases as well as the coexisting chemical potentials for each simulated system are determined by means of hyperparallel tempering and histogram reweighting technique, while the location of critical point was tuned by means of the finite size scaling analysis. By studying dependence of the critical point parameters on the attraction shell width, we found that critical point temperature and critical point chemical potential both are changing monotonically while the critical point density oscillates, exhibiting higher or lower values depending on the particular width of the attraction shell.

EXP6 fluids at extreme conditions modeled by two-Yukawa potentials.

A two-Yukawa representation of the EXP6 fluids at supercritical temperatures and high pressures has been developed and examined using molecular simulations. A uniquely defined mapping of the repulsive part of the EXP6 potential curve onto the two-Yukawa potential is used. Two ranges of temperatures, one encountered in geochemical applications (T(geo) range) and the other at conditions of detonations (T(det) range), are considered and it is shown that the local structures of both fluids are practically identical.

Liquid/vapor coexistence and surface tension of the Sutherland fluid with a variable range of interaction: computer simulation and perturbation theory studies.

The liquid-vapor phase diagram and surface tension for the Sutherland fluids with a variable range of interaction have been determined by canonical Monte Carlo simulations and compared with the augmented van der Waals analytic theory. The theory, based on a short-range Yukawa reference, performs well for medium-range models but its accuracy deteriorates with the shortening range due to deteriorating accuracy of the underlined analytic mean spherical approximation solution for the reference Yukawa potential. The simulation results are also analyzed from the point of the extended principle of corresponding states and it is shown that the surface tension and also, to a certain degree of accuracy, the vapor-liquid coexistence curve satisfy the principle.

Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid.

A novel perturbation approach for the structure factor S(k) of the Lennard-Jones-type Yukawa fluid with z=1.8 is presented. An approach is based on a new reference system, that is, the short-range Yukawa model with z0>z=1.

Freezing of two-dimensional hard disks.

We argue that structural rearrangements experienced by an assembly of hard disks under increasing disk density are accompanied by the mutual caging of each disk by its three alternating Voronoi nearest neighbors. This caging becomes effective at a packing fraction eta=pisqrt[3]8 approximately 0.680 when the average gap width between neighboring disks in the system shrinks to about 15% of the disk diameter.

Computer simulation of macroion layering in a wedge film.

The layering of macroions confined to a wedge slit formed by two uncharged hard walls is studied using a canonical Monte Carlo method combined with a simulation cell that contains both wedge-shaped slit and bath regions. The macroion solution is modeled within a one-component fluid approach that in an effective way incorporates the double layer repulsion due to simple electrolyte ions as well as the discrete nature of an aqueous solvent. The layer formation under a wedge confinement is analyzed by carrying out separate simulation runs for a set of consecutive wedge segments designed to represent a single wedge slit.

Hard-sphere radial distribution function again.

A theoretically based closed-form analytical equation for the radial distribution function, g(r), of a fluid of hard spheres is presented and used to obtain an accurate analytic representation. The method makes use of an analytic expression for the short- and long-range behaviors of g(r), both obtained from the Percus-Yevick equation, in combination with the thermodynamic consistency constraint. Physical arguments then leave only three parameters in the equation of g(r) that are to be solved numerically, whereas all remaining ones are taken from the analytical solution of the Percus-Yevick equation.

Spreading of nanofluids driven by the structural disjoining pressure gradient.

This paper discusses the role of the structural disjoining pressure exerted by nanoparticles on the spreading of a liquid film containing these particles. The origin of the structural disjoining pressure in a confined geometry is due to the layering of the particles normal to the confining plane and has already been traced to the net increase in the entropy of the system in previous studies. In a recent paper, Wasan and Nikolov (Nature, 423 (2003) 156) pointed out that the structural component of the disjoining pressure is strong enough to move a liquid wedge; this casts a new light on many applications-most notably, detergency.

Interaction between a macrosphere and a flat wall mediated by a hard-sphere colloidal suspension.

The interaction between the macrosphere and the flat wall immersed in a binary fluid comprising small and large (size ratio around 1:10) hard spheres has been investigated. We find that the presence of the highly size-asymmetric particles qualitatively modifies the induced excluded-volume interaction between the macrosphere and the flat wall compared to that observed in a single-component suspending fluid comprised of only large or only small species. The role in the interaction between a macrosphere and a flat wall played by species of the fine component that usually is approximated by a continuum medium (primitive description of a bidisperse fluid) is emphasized.

Attraction-driven disorder in a hard-core colloidal monolayer.

Monte Carlo simulation techniques were employed to explore the effect of short-range attraction on the orientational ordering in a two-dimensional assembly of monodisperse spherical particles. We find that if the range of square-well attraction is approximately 15% of the particle diameter, the dense attractive fluid shows the same ordering behavior as the same density fluid composed of purely repulsive hard spheres. Fluids with an attraction range larger than 15% show an enhanced tendency to crystallization, while disorder occurs for fluids with an attractive range shorter than 15% of the particle diameter.