Related papers: Computer simulations of single particles in extern…
We have studied a bulk electrolyte, and polyelectrolyte solutions with surfactants or multivalent salt with the explicit presence of counterions and solvent molecules by means of the mesoscopic dissipative particle dynamics (DPD) method in…
Molecular dynamics simulations are used to study the local dynamics of counterion-charged polymer association at charge densities above and below the counterion condensation threshold. Surprisingly, the counterions form weakly-interacting…
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…
Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…
The electrostatic, entropic and surface interactions between a macroion (nanoparticle or biomolecule), surrounding ions and water molecules play a fundamental role in the behavior and function of colloidal systems. However, the molecular…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
The advent in this century of nano and microelectronics requires, by part of physicists and engineers, the need of an explanation of electrical phenomena such as the interaction of a body with external electric fields at its atomic…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
The transport of polyelectrolytes confined by oppositely charged surfaces and driven by a constant electric field is of interest in studies of DNA separation according to size. Using molecular dynamics simulations that include surface…
To include the bound electron effects in particle-in-cell (PIC) simulation, we propose a model in which the response of the dipole components of partially ionized ions to external electromagnetic fields can be included. Instead of treating…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
We study the response of a spherical colloid under alternating electric fields (AC-fields) by mesoscopic simulation method, accounting in full for hydrodynamic and electrostatic interactions. We focus on a special case of uncharged…
We investigate the system constituted by a polarizable atom near a nanosphere under the influence of an external electrostatic field, showing that the attractive dispersive force between them can be overcome by the electrostatic…
Attractive dipole interactions can be induced between equally charged soft nanoparticles under the influence of AC electric fields. The combination of charge repulsion and dipole attraction, along with different screening responses from an…
Direct real time studies of reacting individual atoms in technologically important gold and platinum nanocatalysts in controlled reducing and oxidising gas environments and operating temperatures using novel environmental scanning…
We study a system of self-propelled disks that perform run-and-tumble motion, where particles can adopt more than one internal state. One of those internal states can be transmitted to another particle if the particle carrying this state…
We perform Monte Carlo simulations of a simplified two-dimensional model for colloidal hard spheres in an external uniaxial AC electric field. Experimentally, the external field induces dipole moments in the colloidal particles, which in…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
The electric microfield distribution at charged particles is studied for two-component electron-ion plasmas using molecular dynamics simulation and theoretical models. The particles are treated within classical statistical mechanics using…