相关论文: Models for Monolayers Adsorbed on a Square Substra…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
Covalent substrates can give rise to a variety of magnetic interaction mechanisms among adsorbed transition metal atoms building atomic nanostructures. We show this by calculating the ground state magnetic configuration of monoatomic 3d…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
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…
Monolayers of the halomethane CF$_3$Br adsorbed on graphite have been investigated by x-ray diffraction. The layers crystallize in a commensurate triangular lattice. On cooling they approach a three-sublattice antiferroelectric pattern of…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
We realized and experimentally tested a conceptually new kind of electrically thin absorbers of electromagnetic waves. The idea is to utilize a single layer of precisely designed meta-atoms. This allows one to design an absorber with…
We analyze the surface energy and boundary layers for a chain of atoms at low temperature for an interaction potential of Lennard-Jones type. The pressure (stress) is assumed small but positive and bounded away from zero, while the…
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on both sides of a single $\alpha$-graphyne sheet. For investigation of the interlayer correlation between the upper and the lower monolayer of $^4$He…
Molecular Dynamics simulations are reported for the structural and thermodynamic properties of submonolayer xenon adsorbed on the $(111)$ surface of platinum for temperatures up to the (apparently incipient) triple point and beyond. While…
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered…
An infinite hierarchy of layering transitions exists for model polymers in solution under poor solvent or low temperatures and near an attractive surface. A flat histogram stochastic growth algorithm known as FlatPERM has been used on a…
A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…
We have performed chain-growth simulations of minimalistic hybrid lattice models for polymers interacting with interfaces of attractive solid substrates in order to gain insights into the conformational transitions of the polymers in the…