Related papers: A density functional study of the structure of tet…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
We use a version of the density functional theory to study the changes in the height of the tethered layer of chains built of jointed spherical segments with the change of the length and surface density of chains. For the model in which the…
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
As a first step towards a microscopic understanding of the effective interaction between colloidal particles suspended in a solvent we study the wetting behavior of one-component fluids at spheres and fibers. We describe these phenomena…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
Density functional theory is used to study binary colloidal fluids consisting of hard spheres and thin platelets in their bulk and near a planar hard wall. This system exhibits liquid-liquid coexistence of a phase that is rich in spheres…
We present a scaled particle density functional study of two-dimensional binary mixtures of hard convex particles with one or both species being ellipses. In particular, we divide our study into two parts. The first part is devoted to the…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…
We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…