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Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
We examine several different simplified approaches for modelling the chemistry of CO in three-dimensional numerical simulations of turbulent molecular clouds. We compare the different models both by looking at the behaviour of integrated…
We draw an analogy between droplet formation in dilute particle and polymer systems. Our arguments are based on finite-size scaling results from studies of a two-dimensional lattice gas to three-dimensional bead-spring polymers. To set the…
The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production. Multilayered Ni81Fe19 / Ta samples consisting of 15…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…
In-depth understanding of the retarded oxidation phenomenon observed during the oxidation of silicon nanostructures is proposed. The wet thermal oxidation of various silicon nanostructures such as nanobeams, concave/convex nanorings and…
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…
We perform large-scale numerical simulations of convection in 3D porous media at Rayleigh-Darcy numbers up to $Ra=8\times10^4$. To investigate the convective mixing of carbon dioxide (CO$_2$) in geological formations, we consider a…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
A combined experimental and computational study of the recrystallization process induced by swift heavy ions in pre-damaged silicon carbide crystals was reported in a recent paper by Debelle et al. [Phys. Rev. B 86, 100102(R) (2012)]. In…
The turbulent flow of a fluid carrying trace amounts of a condensable species through a differentially cooled vertical channel geometry is simulated using single-phase direct numerical simulations. The release of latent heat during…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
We suggest that the lithiation of pristine SnO forms a layered Li$_\text{X}$O structure while the expelled tin atoms agglomerate into 'surface' planes separating the Li$_\text{X}$O layers. The proposed lithiation model widely differs from…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…
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…
Recent focus on the importance of cold, unshocked gas accretion in galaxy formation -- not explicitly included in semi-analytic studies -- motivates the following detailed comparison between two inherently different modelling techniques:…
We combine modeling and measurements to investigate the dynamics of convective carbon dioxide (CO$_2$) dissolution in a pressure-volume-temperature cell, extending a recent study by Wen et al. (J. Fluid Mech., vol. 854, 2018, pp. 56--87) at…
We study an ideal Bose gas of N atoms contained in a box formed by two identical planar and parallel surfaces S, enclosed by a mantle of height a perpendicular to them. Calling r0 the mean atomic distance, we assume S >> r0^2 while a may be…