Related papers: Measuring surface charge: why experimental charact…
The growing deployment of electric mobility calls for power system analyses to investigate to what extent the simultaneous charging of electric vehicles leads to degraded network operation and to validate the efficiency of countermeasures.…
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…
A brief review is presented of the scaling of complex fluids, polymers and polyelectrolytes in solution and in confined geometry, in thermodynamical, structural and rheology properties using equilibrium and nonequilibrium dissipative…
Several model fluids in contact with planar, spherical, and cylindrical walls are investigated for small number densities within density functional theory. The dependence of the solid-fluid interfacial tension on the curvature of spherical…
Imbibition phenomena have been widely used experimentally and theoretically to study the kinetic roughening of interfaces. We critically discuss the existing experiments and some associated theoretical approaches on the scaling properties…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
We study the asymptotic long-range behavior of the time-dependent correlation function of the surface charge density induced on the interface between two media of distinct dielectric functions which are in thermal equilibrium with one…
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…
The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces…
We present an overview of our understanding of electrostatic interactions between charged macromolecular surfaces mediated by mobile counter- and coions. The dichotomy between the weak and the strong coupling regimes is described in detail…
We analyze the surface tension exerted at the interface between an active fluid and a solid boundary in terms of tangential forces. Focusing on active systems known to possess an equation of state for the pressure, we show that interfacial…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
Understanding the ultra-fast transport properties of hot charge carriers is of significant importance both fundamentally and technically in applications like solar cells and transistors. However, direct measurement of charge transport at…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…
Multilevel modeling is increasingly relevant in the context of modelling and simulation since it leads to several potential benefits, such as software reuse and integration, the split of semantically separated levels into sub-models, the…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
We propose a novel three-way coupling method to model the contact interaction between solid and fluid driven by strong surface tension. At the heart of our physical model is a thin liquid membrane that simultaneously couples to both the…
Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…