Related papers: Ion-Chain Dynamics in Polymer Electrolytes
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
We present a theory for the equilibrium structure of polyelectrolyte solutions. The main element is a simple, new optimization scheme that allows theories such as the random phase approximation (RPA) to handle the harsh repulsive forces…
The electromagnetic potential is the only force relevant to understand polyelectrolytes and it should enables us to reveal all polyelectrolytes properties. We argue that dielectric spectroscopy probes the average dipole moment of the pure…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
Electrostatic interactions provide a convenient way to modulate interactions between nanoparticles, colloids, and biomolecules because they can be adjusted by the solution pH or salt concentration. While the presence of salt provides an…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
We evaluate the electrostatic interaction energy between two surfaces, one flat and the other slightly curved, in terms of the two-point autocorrelation functions for patch potentials on each one of them, and of a single function $\psi$…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
By using the Debye screened potential a generalized version of Newton's Shell Theorem is developed and analytical equations are derived to calculate i) the potential of a charged sphere surrounded by electrolyte, ii) the potential of two…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
In this paper we follow the lines of recent works to investigate systems of two coupled real scalar fields defined by potentials that describe periodic interactions between the scalar fields. We work with polymeric chains containing…
We present a generalized theory for studying static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
Electropolymerization plays a critical role in the electrochemical systems. In this chapter, we address such role within the context of interplay between kinetics and energetics. The trains of chin radical reactions leads to the formation…
This paper discusses the elastic behavior of a very long crosslinked polyelectrolyte chain (Debye-H\"uckel chain), which is weakly charged. Therefore the response of the crosslinked chain (network) on an external constant force $f$ acting…
We investigate the behavior of single polyelectrolytes in multivalent salt solutions under the action of electric fields through computer simulations. The chain is unfolded in a strong electric field and aligned parallel to the field…