Related papers: Complexation between oppositely charged polyelectr…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quantum Chemistry community as a powerful tool to describe the…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Using molecular dynamics simulations we study the behavior of a dilute solution of strongly charged polyelectrolytes in poor solvents, where we take counterions explicitly into account. We focus on the chain conformational properties under…
This article reviews two currently available analytic models of the dielectric function of a plasma consisting of quantum particles interacting via Coulomb forces, namely the Random Phase Approximation (RPA) and the Standard (Simple)…
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
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…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
The presence of a weak second-harmonic field in an intense-laser ionization experiment affects the momentum-resolved electron yield, depending on the relative phase between the $\omega$ and the $2\omega$ component. The proposed two-color…
Coherent multiport interferometers are a promising approach to realize matrix multiplication in integrated photonics. However, most known architectures - such as MZI and beamsplitter meshes, as well as more general interferometers - suffer…
We investigate the collapse kinetics of charged polymers (polyelectrolytes) induced by counterion condensation using coarse-grained molecular dynamics simulations. Under good solvent conditions, polyelectrolytes above the critical charge…
We studied polyelectrolyte adsorption on a repulsive charged surface by scaling analysis. At low ionic strength and low surface charge density in which a single polyelectrolyte is able to be adsorbed onto the surface, different regimes in…
We study analytically the structural properties of a system with a short-range attraction and a competing long-range screened repulsion. This model contains the essential features of the effective interaction potential among charged…
The interaction between polyelectrolyte and ionic surfactant is of great importance in different areas of chemistry and biology. In this paper we present a theory of polyelectrolyte ionic-surfactant solutions. The new theory successfully…
We compute the phase diagram of salt-free polyelectrolyte solutions using a modified Debye-Huckel Approach. We introduce the chain connectivity via the Random Phase Approximation with two important modifications. We modify the electrostatic…
We study the aggregation transition of a finite theta-polymer system in dependence on the bending stiffness $\kappa$ with the help of parallel multicanonical simulations. In order to distinguish amorphous aggregates from polymer bundles we…
Configurational fluctuations of conducting polymers in solution can bring into proximity monomers which are distant from each other along the backbone. Electrons can hop between these monomers across the "bridges" so formed. We show how…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
A limitation common to all extensions of random-phase approximation including only particle-hole configurations is that they violate to some extent the energy weighted sum rules. Considering one such extension, the improved RPA (IRPA),…
Electrostatic interactions in polymeric systems are responsible for a wide range of liquid-liquid phase transitions that are of importance for biology and materials science. Such transitions are referred to as complex coacervation, and…