Related papers: Kinetics of Surface Enrichment: A Molecular Dynami…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
Collective motion over increasing length scales is a signature of the vitrification process of liquids. We demonstrate the emergence of distinct static and dynamic length scales probed near the free surface in fully equilibrated…
A hydrophilic liquid, such as water, forms hydrogen bonds with a hydrophilic substrate. The strength and locality of the hydrogen bonding interactions prohibit slip of the liquid over the substrate. The question then arises how the contact…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
We study the viscoelasticity of surface polymer monolayers by measuring the dynamics of thermal concentration fluctuations with surface light scattering. For various systems of proteins and synthetic polymers we find a semi-dilute regime in…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Using kinetic Monte-Carlo simulations of a Solid-on-Solid model we investigate the influence of step edge diffusion (SED) and evaporation on Molecular Beam Epitaxy (MBE). Based on these investigations we propose two strategies to optimize…
Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions 'apparent'. Here we demonstrate how zeta potentials that agree with measured values can be calculated by: (1)…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
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…
In the framework of SOS models, the dynamics of isolated and pairs of surface steps of monoatomic height is studied, for step--edge diffusion and for evaporation kinetics, using Monte Carlo techniques. In particular, various interesting…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
Wetting is a widespread phenomenon, most prominent in a number of cases, both in nature and technology. Droplets of pure water with initial radius ranging from 20 to 80 [\AA] spreading on graphitic surfaces are studied by molecular dynamics…
The dynamics of a membrane is a coupled system comprising a moving elastic surface and an incompressible membrane fluid. We will consider a reduced elastic surface model, which involves the evolution equations of the moving surface, the…
A molecular dynamics simulation is performed to investigate spatial scale of low energy excitation (LEE) in a single linear chain of united atoms. The self part of the dynamic structure function, $S_\mathrm{S}(q,\omega)$, is obtained in a…
The morphology of a growing crystal surface is studied in the case of an unstable two-dimensional step flow. Competition between bunching and meandering of steps leads to a variety of patterns characterized by their respective instability…
The surface phase behavior of binary mixtures of colloidal hard rods in contact with a solid substrate (hard wall) is studied, with special emphasis on the region of the phase diagram that includes the smectic A phase. The colloidal rods…
This work presents a theoretical and numerical study of electrokinetic flow and the zeta potential for the case of slit channels with nanoscale roughness of dimensions comparable to the Debye length, by employing molecular dynamics…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
Interplay between kinetic roughening and phase ordering is studied in a growth SOS model with two kinds of particles and Ising-like interaction by Monte Carlo simulations. We found that, for a sufficiently large coupling, growth is strongly…