Related papers: Statistical Mechanics of a Thin Film on a Solid Su…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
The wetting of a charged wedge-like wall by an electrolyte solution is investigated by means of classical density functional theory. As in other studies on wedge wetting, this geometry is considered as the most simple deviation from a…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Consider the three-dimensional flow of a viscous Newtonian fluid upon an abitrarily curved substrate when the fluid film is thin as occurs in many draining, coating and biological flows. We derive a model of the dynamics of the film, the…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Liquids in contact with solids are submitted to intermolecular forces making liquids heterogeneous and stress tensors are not any more spherical as in homogeneous bulks. The aim of this article is to show that a square-gradient functional…
When a solid plate is withdrawn from a partially wetting liquid, a liquid layer dewets the moving substrate. High-speed imaging reveals alternating thin and thick regions in the entrained layer in the transverse direction at steady state.…
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…
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…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
We investigate the wave-optical light scattering properties of deformed thin circular films of constant thickness using the discrete-dipole approximation. Effects on the intensity distribution of the scattered light due to different…
The problem of surface effects at a fluid/force field boundary is investigated. A classical simple fluid with a locally introduced field simulating a solid is considered. For the case of a hard-core field, rigid, exponential, realistic, and…
Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe…
In this paper, we present a new model to simulate the formation, evolution, and break up of a thin film of fluid flowing over a curved surface. Referred to as the discrete droplet method (DDM), the model captures the evolution of thin fluid…
We present a comprehensive theoretical and computational model that explores the behavior of a thin hydrated film bonded to a non-hydrated / impermeable soft substrate in the context of surface and bulk elasticity coupled with surface…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…
Investigations of free-standing liquid films enjoy an increasing popularity due to their relevance for many fundamental and applied scientific problems. They constitute soap bubbles and foams, serve as membranes for gas transport or as…