Related papers: Modelling surface restructuring by slow highly cha…
Over the past thirty years, it has been consistently observed that surface engineering of colloidal nanocrystals (NC) is key to their performance parameters. In the case of lead chalcogenide NCs, for example, replacing thiols with halide…
Nickel-rich layered oxides have been widely used as positive electrode materials for high-energy-density lithium-ion batteries, but their degradation has severely affected cell performance, in particular at a high voltage and temperature.…
We propose and investigate an "interface-flattening" transformation, hinging upon Transformation Optics (T.O.) techniques, to facilitate the rigorous analysis of electromagnetic (EM) fields radiated by sources embedded in tilted,…
Silver iodide is one of the most potent inorganic ice nucleating particles known, a feature generally attributed to the excellent lattice match between its basal Ag-(0001) and I-(000-1) surfaces, and ice. This crystal termination, however,…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
Thermo-osmosis refers to fluid migration due to temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for several environmental and energy applications,…
We introduce a simple model to describe the formation of heavy Weyl semimetals in non-centrosymmetric heavy fermion compounds under the influence of a parity-mixing, onsite hybridization. A key aspect of interaction-driven heavy Weyl…
This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHI) find…
Zeolites, as representative porous materials, possess intricate three-dimensional frameworks that endow them with high surface areas and remarkable catalytic properties. There are a few factors that give a huge influence on the catalytic…
We report CO-induced lifting of the hexagonal surface reconstruction on Au (001). Using in-situ surface x-ray scattering, we determined a pressure-temperature phase diagram for the reconstruction and measured the dynamical evolution of the…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
We have reported the dependence of projectile mass along with the chemical reactivity and nonlinear effects on ion beam induced nano structure formation when 8 keV He1+, N1+, O1+, Ar1+ atomic ions and 16 keV N21+ and O21+ molecular ions are…
We investigate the effects of the reversal of the gravitational field onto a sedimented and partially crystallised suspension of nearly-hard sphere colloids. We analyse the structural changes that take place during the melting of the…
We look at the wetting of a pure fluid in contact with a charged flat surface. In the bulk, the fluid is a classical van der Waals fluid containing dissociated ions. The presence of wall and ions leads to strong dielectrophoretic and…