相关论文: Effect of Counterion Size on Polyelectrolyte Confo…

The effect of topology on the collapse transition and instantaneous shape of an energy polydisperse polymer (a model heteropolymer) is studied by means of computer simulations. In particular, we consider three different chain topology,…

This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble…

The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…

Brownian Dynamics simulations are carried out to understand the effect of temperature and dielectric constant of the medium on microphase separation of charged-neutral diblock copolymer systems. For different dielectric media, we focus on…

Several statistical mechanical theories predict that colloidal suspensions of highly charged macroions and monovalent microions can exhibit unusual thermodynamic phase behavior when strongly deionized. Density-functional, extended…

We use a shell model to study the counterion interactions in a colloidal solution. In this shell model, the counterions are restricted to move inside a spherical region about their host colloidal particle. In particular, we apply Monte…

We analyze the influence of finite ion size effects in the response of a salt-free concentrated suspension of spherical particles to an oscillating electric field. Salt-free suspensions are just composed of charged colloidal particles and…

Recent progress has been made in the numerical modelling of neutral microgel particles with a realistic, disordered structure. In this work we extend this approach to the case of co-polymerised microgels where a thermoresponsive polymer is…

We present a theory of effective electrostatic interactions in polydisperse suspensions of charged macroions, generalizing to mixtures a theory previously developed for monodisperse suspensions. Combining linear response theory with a…

Complexation of a long flexible polyelectrolyte (PE) molecule with oppositely charged spherical particles such as colloids, micelles, or globular proteins in a salty water solution is studied. PE binds spheres winding around them, while…

We demonstrate that a highly charged polyelectrolyte confined in a spherical cavity undergoes reversible transformations between amorphous conformations to a four-fold symmetry morphology as a function of dielectric mismatch between the…

We theoretically study electrostatic properties of electric double layer using a generalized Poisson-Boltzmann approach taking into account the orientational ordering of water dipoles and the excluded volume effect of water molecules as…

The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…

Counterion distributions and effective electrostatic interactions between spherical macroions in polyelectrolyte solutions are calculated via second-order perturbation (linear response) theory. By modelling the macroions as continuous…

For single-file translocations of a charged macromolecule through a narrow pore, the crucial step of arrival of an end at the pore suffers from free energy barriers, arising from changes in intrachain electrostatic interaction, distribution…

We investigate end-effects in the ion distribution around strongly charged, flexible polyelectrolytes with a quenched charge distribution by molecular dynamics simulations of dilute polyelectrolyte solutions. We take the counterions…

We study conformational and electrophoretic properties of polyelectrolytes (PEs) in tetravalent salt solutions under the action of electric fields by means of molecular dynamics simulations. Chain conformations are found to have a sensitive…

We study the counterion condensation on a two dimensional charged disc in the limit of infinite dilution, and compare the energy-temperature relation obtained from the canonical free energy and microcanonical entropy. The microcanonical…

Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…