相关论文: Xe films on a decagonal Al-Ni-Co quasicrystal surf…
We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface, Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semi-empirical gas-surface…
An interaction potential energy between and adsorbate (Xe and Ar) and the 10-fold Al-Ni-Co quasicrystal is computed by summing over all adsorbate-substrate interatomic interactions. The quasicrystal atoms' coordinates are obtained from LEED…
This paper reviews recent progress in the study of rare gas films on quasicrystalline surfaces. The adsorption of Xe on the 10-fold surface of decagonal Al-Ni-Co was studied using low-energy electron diffraction (LEED). The results of these…
Thermodynamic properties of Ne, Ar, Kr, and Xe adsorbed on an Al-Ni-Co quasicrystalline surface (QC) are studied with Grand Canonical Monte Carlo by employing Lennard-Jones interactions with parameter values derived from experiments and…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…
We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition has been found in…
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the…
We review our Al adsorption experiments on the tenfold-symmetry surface of the decagonal Al-Co-Ni quasicrystal and present computational simulations of adsorption on a structural model based on a fundamental Al-Co cluster with 20 \AA…
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study…
A Monte Carlo program based on a three dimensional vector approach was developed to model multiple refractive scattering of X-ray photons in objects with a fine structure. A particular interest was paid to the investigation of lung tissue.…
Using a path-integral Monte Carlo method for simulating superfluid quantum films, we investigate helium layers adsorbed on a substrate consisting of graphite plus two solid helium layers. Our results for the promotion densities and the…
In this work we report studies of nitrogen adsorption and desorption onto solid surfaces using computer simulations of the three dimensional Ising model, for systems with complex porous structures at the mesoscopic and microscopic levels. A…
We employ canonical Monte Carlo simulations to explore the properties of an Ar film adsorbed on the external surface of a bundle of carbon nanotubes. The study is concerned primarily with three properties: specific heat $c(T)$, differential…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
We report studies of the wetting behavior of Ne on very weakly attractive surfaces, carried out with the Grand Canonical Monte Carlo method. The Ne-Ne interaction was taken to be of Lennard-Jones form, while the Ne-surface interaction was…
Using synchrotron radiation with a photon energy of 15 keV, the molecular structure of an adsorbed n-triacontanol layer at the n-hexadecane - water interface in different its phase states has been studied by the method of diffuse X-ray…
Using Monte Carlo simulation methods in the canonical and grand canonical ensembles, we discuss the melting and the formation of ordered structures of mixed Ar-Xe submonolayer films on graphite. The calculations have been performed using…