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Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
Upon heating, ultrastable glassy films transform into liquids via a propagating equilibration front, resembling the heterogeneous melting of crystals. A microscopic understanding of this robust phenomenology is however lacking because…
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…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
Presently large systematic uncertainties remain in the description of hadronic interactions at ultra-high energies and a fully consistent description of air-shower experimental data is yet to be reached. The amount of data collected by the…
We study several versions of the Schmidt-Kennicutt (SK) relation obtained for isolated spiral galaxies in TreeSPH simulations run with the GADGET3 code including the novel MUlti-Phase Particle Integrator (MUPPI) algorithm for star formation…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
The adhesion of flowing particles and biological cells over fixed collecting surfaces is vitally important in diverse situations and potentially controlled by small-scale surface heterogeneity on the particle. Differences in the behavior of…
We introduce a two-fluid mobility model incorporating fundamental aspects of electron-hole (e-h) scattering such as momentum conservation for simulating laser-driven semiconductor switches (LDSSs). Compared to previous works that use…
Heterostructures increasingly attracted attention over the past several years to enable various optoelectronic and photonic applications. In this work, atomically thin interfaces of Ir/Al2O3 heterostructures compatible with…
We present x-ray reflectivity and diffuse scattering measurements from the liquid surface of pure potassium. They strongly suggest the existence of atomic layering at the free surface of a pure liquid metal with low surface tension. Prior…
The diffuse interface model of Cahn-Hilliard-van der Waals is often used to study various aspects of multi-phase flows such as droplets coalescence and contact line dynamics. The original model of Cahn-Hilliard-van der Waals uses an…
In electrochemistry, reactions and charge-transfer are to a large extent determined by the atomistic structure of the solid-liquid interface. Yet due to the presence of the liquid electrolyte, many surface-science methods cannot be applied…