Related papers: Complexation between oppositely charged polyelectr…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
The properties of the first-order phase transition in a set of plasma models with common feature - absence of individual correlations between charges of op-posite sign, have been studied. Predicted discontinuities in equilibrium non-uniform…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
Polyampholytes (PAs) are heteropolymers with long range Coulomb interactions. Unlike polymers with short range forces, PA energy levels have non-vanishing correlations and are thus very different from the Random Energy Model (REM).…
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when dielectric mismatch…
Mixtures of near-symmetric oppositely charged components with strong attractive short range interactions exhibit ordered lamellar phases at low temperatures. In the strong segregation limit the state of these systems can be described by the…
We investigate the wrapping conformations of a strongly adsorbed polymer chain on an oppositely charged nano-sphere by employing a reduced (dimensionless) representation of a primitive chain-sphere model. This enables us to determine the…
We utilize few-level model systems to analyze the polarization and phase properties of below-threshold harmonics generated from aligned molecules. In a two-level system, we find that the phase of emitted harmonics undergoes a distinct…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
We use numerical simulations to study the phase behavior of a system of purely repulsive soft dumbbells as a function of size ratio of the two components and their relative degree of deformability. We find a plethora of different phases…
The problem of charged polymer chains (polyelectrolytes) as they adsorb on a planar surface is addressed theoretically. We review the basic mechanisms and theory underlying polyelectrolyte adsorption on a single surface in two situations:…
The phase behavior of a cross-linked polymer blend made of two incompatible species, $A$ and $B$, of different chemical nature is analyzed. Besides a homogeneous phase, this system also exhibits two microphases and a phase of total…
Various phase transitions in models for coupled charge-density waves are investigated by means of the $\epsilon$-expansion, mean-field theory, and Monte Carlo simulations. At zero temperature the effective action for the system with…
We present simulations on a binary blend of bead-spring polymer chains. The introduction of monomer size disparity yields very different relaxation times for each component of the blend. Competition between two different arrest mechanisms,…
We consider a system of particles lined up on a finite interval with Coulomb 3-dimensional interactions between close neighbours, i.e. only a few other neighbours apart. This model was introduced by Malyshev (2015) to study the flow of…