Related papers: Short chains at solid surfaces: wetting transition…
Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
We show that a general density functional approach for calculating the force between two big particles immersed in a solvent of smaller ones can describe systems that exhibit fluid-fluid phase separation: the theory captures effects of…
We investigate the folding and forced-unbinding transitions of adsorbed semiflexible polymer chains using theory and simulations. These processes describe biologically relevant phenomena that include adhesive interactions between proteins…
A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a…
Density-functional theory is used to investigate the phase behavior of colloidal binary hard-platelet and hard-rod fluids near a single hard wall or confined in a slit pore. The Zwanzig model, in which the orientations of the particles of…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting…
We study the conduction of heat across a narrow solid strip trapped by an external potential and in contact with its own liquid. Structural changes, consisting of addition and deletion of crystal layers in the trapped solid, are produced by…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
Driven by fundamental thermodynamic efficiency considerations, an emerging trend in the energy and propulsion systems is that the working fluid operates at a pressure above the critical pressure. Energy transport is thus accompanied by…
This paper reports the dynamic wetting behavior and heat transfer characteristics for impinging droplets on heated bi-phobic surfaces (superhydrophobic matrix with hydrophobic spots). A non-patterned superhydrophobic and a sticky…
Four on-lattice and six off-lattice models for active matter are studied numerically, showing that in contact with a wall, they display universal wetting transitions between three distinctive phases. The particles, which interact via…
In this two-part study we investigate the phase behaviour of a fluid spatially confined in a semi-infinite rectangular pore formed by three orthogonal walls and connected to a reservoir maintaining constant values of pressure and…
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…
In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
We study the adsorption of simple fluids at smoothly structured, completely wet, walls and show that a meniscus osculation transition occurs when the Laplace and geometrical radii of curvature of locally parabolic regions coincide.…
Simulations of the structure and dynamics of fluid films confined to a thickness of a few molecular diameters are described. Confining walls introduce layering and in-plane order in the adjacent fluid. The latter is essential to transfer of…