Related papers: Adsorption on a periodically corrugated substrate
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We study the solid-on-solid interface model above a horizontal wall in three dimensional space, with an attractive interaction when the interface is in contact with the wall, at low temperatures. The system presents a sequence of layering…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
The interfacial adsorption W at the first-order transition in two-dimensional q-state Potts models is studied. In particular, findings of Monte Carlo simulations and of density-matrix renormalization group calculations, at q= 16, are…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…
This work theoretically analyzes the sound absorption properties of a chirped multi-layer porous material including transmission, in particular showing the broadband unidirectional absorption properties of the system. Using the combination…
The wetting properties of solid substrates with macroscopic random roughness are considered as a function of the microscopic contact angle of the wetting liquid and its partial pressure in the surrounding gas phase. It is shown that Wenzel…
A solid-on-solid growth model for dimer adsorption and desorption is introduced and studied numerically. The special property of the model is that dimers can only desorb at the edges of terraces. It is shown that the model exhibits a…
A partially miscible binary liquid mixture, composed of A and B particles, is considered theoretically under conditions for which a stable A-rich liquid phase is in thermal equilibrium with the vapor phase. The B-rich liquid is metastable.…
This paper discusses wetting and capillary condensation transitions on a line and a rectangular array of cylinders using an interface potential formalism. For a line of cylinders, there is a capillary condensation transition followed by…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
We show that the radiative heat transfer between two solid surfaces at short separation may increase by many order of magnitude when the surfaces are covered by adsorbates. In this case the heat transfer is determined by resonant photon…
A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle…
We consider a model of two (fully) compact polymer chains, coupled through an attractive interaction. These compact chains are represented by Hamiltonian paths (HP), and the coupling favors the existence of common bonds between the chains.…
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…
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…
A kinetic theory is proposed to elucidate complex nature of adsorption and desorption on surface and to calculate the adsorption and desorption rates in a practically simple way. This theory provides decomposition of the energy barriers and…
A simple solid-on-solid model of adsorbate-induced faceting is studied by using a modified Wang-Landau method. The phase diagram for this system is constructed by computing the density of states in a special two-dimensional energy space. A…