Related papers: Multilayer Adsorption of Interacting Polyatomics o…
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…
Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into…
In the present paper, the connection between surface order-disorder phase transitions and the percolating properties of the adsorbed phase has been studied. For this purpose, four lattice-gas models in presence of repulsive interactions…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
The research focuses on the introduction and validation of the lock-in photoacoustics of condensed systems in the presence of two simultaneous probing beams. The experiments, performed on three model systems: a perfect absorber - carbon…
In this work, a thermal energy transfer problem in a one-dimensional multilayer body is theoretically analyzed, considering diffusion, advection, internal heat generation or loss linearly dependent on temperature in each layer, as well as…
Aims. We aim to investigate whether a multilayer ice model can be as successful as a bulk ice model in reproducing the observed abundances of various deuterated gas-phase species toward starless cores. Methods. We calculate abundances for…
A self-consistent scheme for the calculations of the interacting groundstate and the near bandgap optical spectra of mono- and multilayer transition-metal-dichalcogenide systems is presented. The approach combines a dielectric model for the…
Properly modeling and predicting the scattering response of a metasurface is a particularly challenging task. This has been shown to be especially difficult if the metasurface supports both local and nonlocal interactions, in the form of…
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 present a generalized formalism to describe the optical energy flow and spatially resolved absorption in arbitrarily anisotropic layered structures. The algorithm is capable of treating any number of layers of arbitrarily anisotropic,…
This work develops photoacoustic-based experimental methods for comprehensive characterization of multispecies mass transport from donor compartments to thin-membrane acceptor systems in perfect contact, supported by a dedicated mass…
We study a very simple model of a short-range attraction and an outer shell repulsion as a test system for demixing phase transition and density anomaly. The phase-diagram is obtained by applying mean field analysis and Monte Carlo…
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the IPA method derives local effective interactions from the…
We define a lattice model for the interaction of a polymer with water. We solve the model in a suitable approximation. In the case of a non-polar homopolymer, for reasonable values of the parameters, the polymer is found in a non-compact…
We explore the thermodynamic behavior of gases adsorbed within a nanopore. The theoretical description employs a simple lattice gas model, with two species of site, expected to describe various regimes of adsorption and condensation…
We studied polyelectrolyte adsorption on a repulsive charged surface by scaling analysis. At low ionic strength and low surface charge density in which a single polyelectrolyte is able to be adsorbed onto the surface, different regimes in…
We present a theory to obtain the pressure tensor for a class of non-ideal multicomponent lattice Boltzmann models, thus extending the theory presented by Shan (X. Shan, Phys. Rev. E 77, 066702 (2008)) for single component fluids. We obtain…
We formulate the theory of the perturbation caused by an adsorbate upon the substrate lattice in terms of a local modification of the interatomic potential energy around the adsorption site, which leads to the relaxation of substrate atoms.…
This work is concerned with the micro-architecture of multi-layer material that globally exhibits desired mechanical properties, for instance a negative apparent Poisson ratio. We use inverse homogenization, the level set method, and the…