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We present experimental results and theoretical simulations of the adsorption behavior of the metal-organic precursor Co2(CO)8 on SiO2 surfaces after application of two different pre-treatment steps, namely by air plasma cleaning or a…
Two granular systems (I and II) corresponding oxide nanopowders having different agglomeration tendency are simulated by the granular dynamics method. The particle size is 10 nanometer. The interaction of particles involves the elastic…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Recent work has highlighted roles for thermodynamic phase behavior in diverse cellular processes. Proteins and nucleic acids can phase separate into three-dimensional liquid droplets in the cytoplasm and nucleus and the plasma membrane of…
Ammonia oxidation on platinum catalysts is pivotal for industrial nitric acid production and environmental abatement, yet the role of surface oxides in this process remains debated. Using operando surface X-ray diffraction (SXRD), crystal…
We study the segregation of emulsions in decaying turbulence using direct numerical simulations (DNS) in combination with the volume of fluid method (VOF). To this end, we generate emulsions in forced homogeneous isotropic turbulence and…
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
We investigate dilation-induced surface deformations in a Discontinuous Shear Thickening (DST) suspension to determine the relationship between dilation and stresses in DST. Video is taken at two observation points on the surface of the…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The energetics of H$_2$ interacting with the Si(100) surface is studied by means of {\em ab initio} total energy calculations within the framework of density functional theory. We find a direct desorption pathway from the mono-hydride phase…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
We study numerically the stress distribution on the interface between two thick elastic media bounded by interfaces that include spatially correlated asperities. The interface roughness is described using the self-affine topography that is…
Tree frogs are able take advantage of an interconnected network of epithelial cells in their toe pads to modulate their adhesion to surfaces under dry, wet, and flooded environments. It has been hypothesized that these interconnected…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…