Related papers: Modelling surface restructuring by slow highly cha…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
We solve exactly a Terrace-Ledge-Kink (TLK) model describing a crystal surface at a microscopic level. We show that there is a faceting transition driven either by temperature or by the chemical potential that controls the slope of the…
We study the shift of the energy levels of electrons on helium surface due to the coupling to the quantum field of surface vibrations. As in quantum electrodynamics, the coupling is known, and it is known to lead to an ultraviolet…
We explore the non-equilibrium dissipative dynamics of a system of identical charged particles trapped on a closed helix. The particles are subject to an external force accelerating them along the underlying structure. The effective…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
The description of forces across confined complex fluids still holds many challenges due to the possible overlap of different contributions. Here, an attempt is made to untangle the interaction between charged surfaces across nanoparticle…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
The continuous reduction of magnetic units to ultra small length scales inspires efforts to look for a suitable means of controlling magnetic states. In this study we show two surface charge alteration techniques for tuning the interlayer…
Normal incidence ion irradiation at elevated temperatures, when amorphization is prevented, induces novel nanoscale patterns of crystalline structures on elemental semiconductors by a reverse epitaxial growth mechanism: on Ge surfaces…
We investigate the structure of the [bmim][Tf2N]/silica interface by simulating the indentation of a thin (4 nm) [bmim][Tf2N] film by a hard nanometric tip. The ionic liquid/silica interface is represented in atomistic detail, while the tip…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
The charge state of dielectric surfaces in aqueous environments is of fundamental and technological importance. Here, we study the influence of dissolved molecular CO$_2$ on the charging of three, chemically different surfaces (SiO$_2$,…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
Ultrafast lasers create extreme, non-equilibrium thermodynamic conditions that can transiently reach pressures and temperatures comparable to interior core of the earth. Here we show that femtosecond excitation of amorphous silica-hafnia…
Alumina (Al$_{2}$O$_{3}$) is a key material for thin-film growth and heterogeneous catalysis, where the atomic surface structure critically impacts performance. Using noncontact atomic force microscopy (nc-AFM) combined with density…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…