Related papers: Detailed Characterization of Rough Surfaces for Si…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
This paper presents a new method to model X-ray scattering on random rough surfaces. It combines the approaches we presented in two previous papers -- \zs\cite{zhao03} \& \pz\cite{zhao15}. An actual rough surface is (incompletely) described…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…
This Letter introduces an approach for precisely designing surface friction properties using a conditional generative machine learning model, specifically a diffusion denoising probabilistic model (DDPM). We created a dataset of synthetic…
Consider the two-dimensional inverse elastic wave scattering by an infinite rough surface with a Dirichlet boundary condition. A non-interative sampling technique is proposed for detecting the rough surface by taking elastic wave…
The contact mechanics of individual, very small particles with other particles and walls is studied using a nanoindenter setup that allows normal and lateral displacement control and measurement of the respective forces. The sliding,…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
Neural implicit reconstruction via volume rendering has demonstrated its effectiveness in recovering dense 3D surfaces. However, it is non-trivial to simultaneously recover meticulous geometry and preserve smoothness across regions with…
The need to immobilize low-level nuclear waste, in particular 137Cs-bearing waste, has led to a growing interest in geopolymer-based waste matrices, in addition to optimization attempts of cement matrix compositions for this specific…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
Relating microstructure to properties, electromagnetic, mechanical, thermal and their couplings has been a major focus of mechanics, physics and materials science. The majority of the literature focuses on deriving homogenized constitutive…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
The relation between the contact angle of a liquid drop and the morphological parameters of self-affine solid surfaces have been investigated. We show experimentally that the wetting property of a solid surface crucially depends on the…
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…
Nanoscale manufacturing requires high-precision surface inspection to guarantee the quality of the produced nanostructures. For production environments, angle-resolved scatterometry offers a non- invasive and in-line compatible alternative…
Crack micro-geometries and tribological properties pose an important impact on the elastic characteristics of fractured rocks. Numerical simulation as a promising way for this issue still faces some challenges. With the rapid development of…
We present results of Molecular Dynamics (MD) calculations on the behavior of liquid nanodroplets on rough hydrophobic and hydrophilic solid surfaces. On hydrophobic surfaces, the contact angle for nanodroplets depends strongly on the root…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…