Learn More
The properties of a hard-sphere fluid in contact with hard-spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension gamma for wide ranges of radii of the curved walls and densities of the hard-sphere fluid. Particular attention is paid to investigate the(More)
We present a density functional theory for a mixture of hard rods and polymer modeled as chains of hard tangent spheres which refines the theory proposed in the paper by Phys. Rev. E 68, 062501 (2003)]. The improvement involves a semiempirical formula for the contact value of the sphere-sphere radial distribution function of the sphere and needle reference(More)
We use a microscopic density-functional theory based on Wertheim's [J. Chem. Phys. 87, 7323 (1987)] first-order thermodynamic perturbation theory to study the wetting behavior of athermal mixtures of colloids and excluded-volume polymers. In opposition to the wetting behavior of the Asakura-Oosawa-Vrij [J. Chem. Phys. 22, 1255 (1954); Pure Appl. Chem. 48,(More)
Results are reported for the primitive model of an electrolyte and for the solvent primitive model of an electrolyte for the case where these fluids are confined by two charged walls. When the walls are thin, the confined electrolyte inside the walls is affected by the charge on both the inside and the outside of the walls. In the case of the primitive(More)
We propose a nonlocal density functional theory for associating chain molecules. The chains are modeled as tangent spheres, which interact via Lennard-Jones (12,6) attractive interactions. A selected segment contains additional, short-ranged, highly directional interaction sites. The theory incorporates an accurate treatment of the chain molecules via the(More)
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available space and evaluate the surface free energy from histogram analysis and the corresponding average. The method is(More)
– Using the recently developed so-called White Bear version of Rosenfeld's Fundamental Measure Theory we calculate the depletion potentials between a hard-sphere colloidal particle in a solvent of small hard spheres and simple models of geometrically structured sub-strates: a right-angled wedge or edge. In the wedge geometry, there is a strong attraction(More)
We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk(More)
Using polyatomic density functional theory of Kierlik and Rosinberg, we show that Wertheim's thermodynamic perturbation theory (TPT) incorporates solvation effects in a systematic, although simplified form. We derive two approximate solvation potentials, which require the knowledge of the correlation function in the reference unbonded fluid only. The(More)
We use grand canonical Monte Carlo simulation paired with multiple histogram reweighting, hyperparallel tempering and finite size scaling to investigate the structure and phase behaviour of monolayers of diblock copolymers. The chain molecules are arranged on the square lattice and we consider both fully flexible and rod-coil polymer models. In contrast to(More)