Related papers: Polyelectrolyte Knot Delocalization Induced by Cou…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
Though often considered as one of the main driving process of the complexation of species of opposite charges, the release of counterions has never been experimentally directly measured on polyelectrolyte/proteins complexes. We present here…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
We examine computer experiments that can be performed to understand the dynamics of knots under self-repulsion. In the course of specific computer exploration we use the knot theory of rational knots and rational tangles to produce classes…
The role of the topology and its relation with the geometry of biopolymers under different physical conditions is a nontrivial and interesting problem. Aiming at understanding this issue for a related simpler system, we use Monte Carlo…
Modeling ion correlations in inhomogeneous polymers and soft matters with spatially varying ionic strength or dielectric permittivity remains a great challenge. Here, we develop a new theory which systematically incorporates electrostatic…
We study the effective electrostatic interactions between a pair of charged colloidal particles without salt ions while the system is confined in two dimensions. In particular we use a simplified model to elucidate the effects of rotational…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
By decomposing the Coulomb interaction into a long distance component appropriate for mean-field theory, and a nonmean-field short distance component, we compute the counterion density near a charged surface for all values of the counterion…
We perform extensive molecular dynamics simulations of a charged polymer in a good solvent in the regime where the chain is collapsed. We analyze the dependence of the gyration radius $R_g $ on the reduced Bjerrum length $\ell_B$ and find…
In this work we investigated the question of how the molecular nature of the dielectric media and the polymer-solvent dielectric mismatch affect the collapse of a polyelectrolyte chain in solution by means of dissipative particle dynamics…
In this work the thermodynamic properties of short polymer knots (up to 120 segments) defined on a simple cubic lattice are studied with the help of the Wang-Landau Monte Carlo algorithm. The sampling process is performed using pivot…
We characterize the role of electrostatic fluctuations on the charge selectivity of cylindrical nanopores confining electrolyte mixtures. To this end, we develop an extended one-loop theory that can account for correlation effects induced…
We report that a dielectric polymer chain, constrained at both ends, sharply collapses when exposed to a high electric field. The chain collapse is driven by nonlocal dipolar interactions and anisotropic polarization of monomers, a…
High entropy alloys gained significant scientific interest in recent years due to their enhanced mechanical properties including high yield strength combined with outstanding ductility. The strength of these materials originates from their…
We present a methodology to simulate the mechanics of knots in elastic rods using geometrically nonlinear, full three-dimensional (3D) finite element analysis. We focus on the mechanical behavior of knots in tight configurations, for which…
We investigate the magnetization relaxation of a one-dimensional helimagnetic system coupled to interacting itinerant electrons. The relaxation is assumed to result from the emission of plasmons, the elementary excitations of the…
The problem of DNA-DNA interaction mediated by divalent counterions is studied using computer simulation. Although divalent counterions cannot condense free DNA molecules in solution, we show that if DNA configurational entropy is…
The formation of drops of a complex fluid, for instance including dissolved polymers and/or solid particles, has practical implications in several industrial and biophysical processes. In this Letter, we experimentally investigate the…