相关论文: Polyelectrolyte Multilayering on a Charged Planar …
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for planar EDLC relaxation to equilibrium, after a…
We investigate electro-osmosis in aqueous solutions of polyelectrolytes using mean-field equations. A solution of positively charged polyelectrolytes is confined between two negatively charged planar surfaces, and an electric field is…
We analyze solutions of strongly charged chains bridged by linkers such as multivalent ions. The gelation induced by the strong short range electrostatic attractions is dramatically suppressed by the long range electrostatic correlations…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
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…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…
We study the equilibrium conformations of a grafted polyelectrolyte (PE) in the presence of explicit counterions (CI) using Monte Carlo simulations. The interplay between attractive Lennard-Jones interactions (parametrized by epsilon), and…
We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…
In this paper we study the electrostatic interaction of a heterogeneously charged wall with a neutral semipermeable membrane. The wall consists of periodic stripes, where the charge density varies in one direction. The membrane is in a…
Two-dimensional (2D) layered nanomaterials heterostructures, arising from the combination of 2D materials with other low-dimensional species, feature large surface area to volume ratio, which provides a high density of active sites for…
We study the effect of dielectric inhomogeneities on the interaction between two planparallel charged surfaces with oppositely charged mobile charges in between. The dielectric constant between the surfaces is assumed to be different from…
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 discuss regular particle arrays as nanostructured front layers for 3rd generation photovoltaic devices. A rigorous plane-wave method is used to investigate multi-type particle layers combining different radii and configurations. The…
We consider a mixture of one neutral and two oppositely charged types of molecules confined to a surface. Using analytical techniques and molecular dynamics simulations, we construct the phase diagram of the system and exhibit the…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
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…
In this work, a comprehensive study about the influence on shear viscosity of polyelectrolyte concentration, persistence length, salt concentration and solvent quality is reported, using numerical simulations of confined solutions under…
We use an off-lattice microscopic model for solutions of equilibrium polymers (EP) in a lamellar shear flow generated by means of a self-consistent external field between parallel hard walls. The individual conformations of the chains are…