相关论文: Effect of Counterion Size on Polyelectrolyte Confo…
We investigate the thermodynamic properties of a polyelectrolyte solution in a presence of {\it multivalent} salts. The polyions are modeled as rigid cylinders with the charge distributed uniformly along the major axis. The solution,…
We study the entanglement entropy(EE) of disordered one-dimensional spinless fermions with attractive interactions. With intensive numerical calculation of the EE using the density matrix renormalization group method, we find clear…
This paper considers an undirected polymer chain on $\mathbb{Z}^d$, $d \geq 2$, with i.i.d.\ random charges attached to its constituent monomers. Each self-intersection of the polymer chain contributes an energy to the interaction…
Time-dependent entanglement entropy (EE) is computed for a single interval in two-dimensional conformal theories from a quenched initial state in the presence of spatial boundaries. The EE is found to be periodic in time with periodicity…
Monte Carlo simulations are used to study the conformational behavior of a semiflexible polymer confined to cylindrical and conical channels. The channels are sufficiently narrow that the conditions for the Odijk regime are marginally…
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…
It is well known that equilibrium in a thermodynamic system results from a competition or balance between lowering the energy and increasing the entropy, or at least the product of the temperature and entropy. This is remarkably similar to…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
We address the critical and universal aspects of counterion-condensation transition at a single charged cylinder in both two and three spatial dimensions using numerical and analytical methods. By introducing a novel Monte-Carlo sampling…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
A simple model is presented for the appearance of attraction between two like charged polyions inside a polyelectrolyte solution. The polyions are modeled as rigid cylinders in a continuum dielectric solvent. The strong electrostatic…
We formulate a self-consistent field theory for polyelectrolyte brushes in the presence of counterions. We numerically solve the self-consistent field equations and study the monomer density profile, the distribution of counterions, and the…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
Conformational characteristics of polyzwitterionic molecules in aqueous solutions are investigated using the variational method. Analytical relations are derived for the radius of gyration of a single polyzwitterionic chain as a function of…
We study the complex formation between one long polyanion chain and many short oligocation chains by computer simulations. We employ a coarse-grained bead-spring model for the polyelectrolyte chains, and model explicitly the small salt…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
We study the effect of chargeable monomers on the conformation of dendrimers of low generation by computer simulations, employing bare Coulomb interactions. The presence of the latter leads to an increase in size of the dendrimer due to a…
The interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has…
Electric double layers (EDL) with counterions only, say electrons with the elementary charge $-e$, in thermal equilibrium at the inverse temperature $\beta$ are considered. In particular, we study the effect of the surface charge modulation…