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Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
We present the first resonant x-ray reflectivity measurements from a liquid surface. The surface structure of the liquid Hg-Au alloy system just beyond the solubility limit of 0.14at% Au in Hg had previously been shown to exhibit a unique…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
Grazing-incidence X-ray diffraction data are combined with energy-minimization calculations to analyse the atomic structure of the Al-rich (3sqrt{3} x 3sqrt{3})R 30 deg reconstructed surface of sapphire alpha-Al_2O_3(0001). The experiments…
Due to our vantage point in the disk of the Galaxy, its 3D structure is not directly accessible. However, knowing the spatial distribution, e.g. of atomic and molecular hydrogen gas is of great importance for interpreting and modelling…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
The mesh-dependency of the breakup of liquid films, including their breakup length scales and resulting drop size distributions, has long been an obstacle inhibiting the computational modeling of large-scale spray systems. With the aim of…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO$_3$/SrTiO$_3$(001) heterointerfaces of both n- and p-types allowing for non-stoichiometric composition. Using two different…
Controlling the structure of polymer solutions near a solid surface is crucial for many industrial processes, as it significantly impacts solution flow and influences slip at the interface. To date, only a few techniques have been developed…
We investigate the column density distribution function of neutral hydrogen at redshift z = 3 using a cosmological simulation of galaxy formation from the OverWhelmingly Large Simulations (OWLS) project. The base simulation includes…
(Abridged) We investigate the importance of several numerical artifacts such as lack of resolution on spectral properties of the Lyman alpha forest as computed from cosmological hydrodynamic simulations in a standard cold dark matter…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Stellar and AGN-driven feedback processes affect the distribution of gas on a wide range of scales, from within galaxies well into the intergalactic medium. Yet, it remains unclear how feedback, through its connection to key galaxy…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
A special vapour cell has been built, that allows the measurement of the atom-surface van der Waals interaction exerted by a CaF2 window at the interface with Cs vapour. Mechanical and thermal fragility of fluoride windows make common…
Observations of intergalactic neutral hydrogen can provide a wealth of information about structure and galaxy formation, potentially tracing accretion and feedback processes on Mpc scales. Below a column density of NHI ~ 10^19 cm-2, the…