The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh(111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated par...

Plasmonic lithography with a contact probe records nano-meter scale features and has high-throughput owing to its capability to scan in contact mode. The probe is commonly based on a micrometer-scale cantilever, which leads to the tip-positioning problem due to force-deflection that induces lateral tip displacement. We propose a geometrically modified probe to achieve high positioning accuracy....

Experimental techniques that utilize atomic force microscopy are routinely used to examine tribological properties of tip–sample interactions. While analysis of data obtained with these methods provides values for macroscale properties, such as interfacial shear strength, understanding nanoscale properties, such as contact radius, requires an atomic-scale approach. Molecular dynamics simulation...

We study squalane and heptamethylnonane (HMN) confined between a conducting atomic force microscope tip and a graphite surface. Solvation layering occurs for both liquids but marked differences in the squeeze out mechanics are observed for ordered or disordered monolayers. The squalane monolayer at 25 degrees C is an ordered solid, as verified by direct imaging, and the squeeze out can be model...

Abstract The potential and limitations of the discrete element method (DEM) coupled with computational fluid mechanics (CFD) to simulate chemically reacting, moving granular material interacting a flow are summarized. A special focus is set on thermally thick particles, which requires resolve intraparticle transport reaction processes. aspect complex particle shape addressed, as may dominate be...

Proper methods and models for mechanical analysis of rough surface can improve the theory contact. When topography parameters two surfaces are similar, contact should be considered shoulder-shoulder rather than top-top. Based on fractal characteristics, geometric model asperity mechanics established, deformation asperity, real area load sealing discussed. The effects pressure p (fractal dimensi...