Related papers: Detailed Characterization of Rough Surfaces for Si…
Wettability is the affinity of a liquid for a solid surface. For energetic reasons, macroscopic drops of liquid are nearly spherical away from interfaces with solids, and any local deformations due to molecular-scale surface interactions…
In order for surface scattering models to be accurate they must necessarily satisfy energy conservation and reciprocity principles. Roughness scattering models based on Kirchoff's approximation or perturbation theory do not satisfy these…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
Surface roughness plays a crucial role in the accuracy of indentation experiments used to measure the elastic properties of materials. In this study, we present a computational analysis of how surface roughness, represented explicitly by…
Atomic-level imperfections play an increasingly critical role in nanophotonic device performance. However, it remains challenging to accurately characterize the sidewall roughness with sub-nanometer resolution and directly correlate this…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
By knowing the phase and modules of the reflection coefficient in neutron reflectometry problems, a unique result for the scattering length density (SLD) of a thin film can be determined which will lead to the exact determination of type…
Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently-flat surfaces is…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
The augmented space formalism coupled with the recursion method and a tight-binding linear Muffin-tin orbitals basis has been applied to study the effects of roughness on the properties of (001) surfaces of body-centered cubic Fe and…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
A microscopic model of surface roughness (SR) scattering in inversion layers of bulk-MOSFETs based on Ando's linear model is proposed. Taking into account the stochastic nature of roughness position induced by discontinuity of the spatial…
Any solid surface is intrinsically rough on the microscopic scale. In this paper, we study the effect of this roughness on the wetting properties of hydrophilic substrates. Macroscopic arguments, such as those leading to the well-known…
This paper presents the analysis and characterization of the surface scattering process for both specular and diffused components. The study is focused on the investigation of various building materials each having a different roughness, at…