Related papers: Adsorption of polyampholytes on charged surfaces
We present an analysis of a partially directed walk model of a polymer which at one end is tethered to a sticky surface and at the other end is subjected to a pulling force at fixed angle away from the point of tethering. Using the kernel…
Absorption of a photon by an electron moving parallel to a rough surface is studied.In the weak scattering regime we have evaluated the absorption probability of absorption of a single photon. It is shown the absorption probability with…
We consider a model of self-avoiding walk on a lattice with on-site repulsion and an attraction for every vertex of the walk visited on the surface to study force-induced desorption of a linear polymer chain adsorbed on an attractive…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
Using a coarse-grained bead-spring model of flexible polymer chains, the structure of a polymeric nanodroplet adsorbed on a chemically decorated flat wall is investigated by means of Molecular Dynamics simulation. We consider sessile drops…
Coagulation-flocculation of pollutants and chelation of heavy metal ions are two widely used techniques in wastewater purification. Despite the differences between their respective mechanisms and inherent length scales, they bear much…
Absorption of surface acoustic waves by a two-dimensional electron gas in a perpendicular magnetic field is considered. The structure of such system at the filling factor $\nu$ close to 1/2 can be understood as a gas of {\em composite…
We study the deposition of line segments on a two-dimensional square lattice. The estimates for the coverage at jamming obtained by Monte-Carlo simulations and by $7^{th}$-order time-series expansion are successfully compared. The…
Understanding polymer adsorption at interfaces is essential for designing advanced polymer-based nanomaterials with tailored interfacial properties. Although adsorption significantly influences the macroscopic properties of polymer…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
We use ab-initio electromagnetic simulations to investigate light absorption by rough surfaces in the context of the formation of laser-induced periodic surface structures. Our approach involves modeling a realistic rough surface using a…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Cellulose, as a naturally abundant and biocompatible material, is still gaining interest due to its high potential for functionalization. This makes cellulose a promising candidate for replacing plastics. Understanding how cellulose…
We investigate morphologies of semiflexible polymer rings, such as circular DNA, which are adsorbed onto topographically or chemically structured substrate surfaces. We classify all equilibrium morphologies for two striped surface…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…
We derive periodic multilayer absorbers with effective uniaxial properties similar to perfectly matched layers (PML). This approximate representation of PML is based on the effective medium theory and we call it an effective medium PML…
We study Bromine and Chlorine chemisorption on a Ag(100) surface, using a lattice-gas model and the quantum-mechanical Density Functional Theory (DFT) method. In this model the Br and Cl ions adsorb at the fourfold hollow sites of the…