Related papers: Thermodynamic driving forces in contact electrific…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
We study, using Monte Carlo simulations, the interaction between charged colloidal particles confined to the air-water interface. The dependence of force on ionic strength and counterion valence is explored. For 1:1 electrolyte, we find…
Slide electrification is a spontaneous charge separation between a surface and a sliding drop. Here, we describe this effect in terms of a voltage generated at the three-phase contact line. This voltage moves charges between capacitors, one…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
Graphene is a novel two-dimensional material with fascinating electrodynamic properties like the ability to support collective electron oscillations (plasmons) accompanied by tight confinement of electromagnetic fields. Our goal is to…
We use the Poisson-Boltzmann theory to predict contact angle saturation of aqueous droplets in electrowetting. Our theory predicts that injection of ions from the droplet into its surrounding medium is responsible for the deviation of the…
The transport properties of organic light-emitting diodes in which the emissive layer is composed of conjugated polymers in the liquid-crystalline phase have been investigated. We have performed simulations of the current transient response…
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…
The theoretical formulation of driven polymer translocation through nanopores is complicated by the combination of the pore electrohydrodynamics and the nonequilibrium polymer dynamics originating from the conformational polymer…
Recent measurements suggest the possibility to exploit ionic liquids (ILs) as smart lubricants for nano-contacts, tuning their tribological and rheological properties by charging the sliding interfaces. Following our earlier theoretical…
Corona charging a free-standing polymer film can produce a quasi-permanent potential difference across the film thickness, while the absolute amplitude of surface voltage may be highly sensitive to the free charges. To precisely control the…
Thermo-osmotic flows, generated at liquid-solid interfaces by thermal gradients, can be used to produce electric currents from waste heat on charged surfaces. The two key parameters controlling the thermo-osmotic current are the surface…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
The review of the modern results in the theoretical and experimental study of the localized interacting electrons is given. After theoretical prediction of the Coulomb gap and the new temperature law in the variable range hopping conduction…
We show that an electro-osmotic flow near the slippery hydrophobic surface depends strongly on the mobility of surface charges, which are balanced by counter-ions of the electrostatic diffuse layer. For a hydrophobic surface with immobile…
We theoretically study the thermoelectric response of ionic conductors to an applied temperaturegradient. As a main result we find that open and closed systems with respect to charge exchange,result in different expressions for the…
It is state-of-the-art to describe the dielectric behavior of an insulation material by its permittivity and its specific electric conductivity in order to estimate the dielectric stress of an insulation system. Thus, the electric field at…