Related papers: Modelling surface restructuring by slow highly cha…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
Diffraction patterns produced by grazing scattering of fast atoms from insulator surfaces are used to examine the atom-surface interaction. The method is applied to He atoms colliding with a LiF(001) surface along axial crystallographic…
Using grand-canonical Monte Carlo simulations we investigate the impact of charged walls on the crystallization properties of charged colloidal suspensions confined between these walls. The investigations are based on an effective model…
An investigation of ultrashort pulsed laser induced surface modification due to conditions that result in a superheated melted liquid layer and material evaporation are considered. To describe the surface modification occurring after…
Structured soils with regular meshes of metric size holes implemented in first ten meters of the ground have been theoretically and experimentally tested under seismic disturbance this last decade. Structured soils with rigid inclusions…
In this work, we demonstrate the tunability of electronic properties of Si/SiO2 substrate by molecular and ionic surface modifications. The change in the electronic properties such as the work function (WF) and electron affinity (EA), were…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
In the framework of swift heavy ion - matter interaction, the thermal spike has proved its worth since nearly two decades. This paper deals with the necessary refinement of the computation due to the kind of materials involved i.e.…
We present first experimental data on the high energy behavior of helium atoms quantum reflecting from the nanoscopically disordered surface of a quartz crystal. The use of the light, stable and inert He atom not only opens the unique…
We present large-scale molecular dynamics (MD) simulations based on a machine-learning interatomic potential to investigate the wet etching behavior of various GaN facets in alkaline solution-a process critical to the fabrication of…
We have extended the classical over-barrier model to simulate the neutralization dynamics of highly charged ions interacting under grazing incidence with conducting and insulating surfaces. Our calculations are based on simple model rates…
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…
Using atomic force microscopy experiments and molecular dynamics simulations of gold nanoislands on graphite, we investigate why ultra-small friction commonly associated with structural lubricity can be observed even under ambient…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…
The use of electrophoretic forces to tune friction at material-nanoparticle-liquid interfaces with static or low frequency (0.6-50 mHz) electric fields is reported for the first time. External electric fields were employed to reposition…
We perform an analysis of the combined effects of geometry and a magnetic field for the case of a charged particle on a helicoid. The effective quantum potentials for a charged spinless particle confined on a helicoid for two simple…
In the challenging search for tools that are able to modify surfaces on the nanometer scale, heavy ions with energies of several 10 MeV are becoming more and more attractive. In contrast to slow ions where nuclear stopping is important and…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
Even a single excess electron or ion migrating on the surface of sensitive explosives can catalyze their gradual exothermic decomposition. Mechanisms underlying such a charge-induced gradual thermal decomposition of highly sensitive…