Related papers: Potential of mean force and transient states in po…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The low-frequency limit of the electrical conductivity (d.c. conductivity) of differently flexible polyions in aqueous solutions has been measured over an extended polyion concentration range, covering both the dilute and semidilute…
We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…
Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
The nature of electrostatic interactions involving polyanions modulate the properties of both synthetic and biological macromolecules. Although intensely studied for decades the interplay of many length scales has prevented a complete…
The functionalities and applications of complex coacervates -- liquid condensates resulting from liquid-liquid phase separation of charged polymers -- are significantly influenced by the dispersion and aggregation states of guest…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
We investigate theoretically polyelectrolyte bridging interactions on the two-body level. The model system is composed of two macroions with two oppositely charged flexible chains. The electrostatic interactions are treated on the Debye -…
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…
Polyelectrolytes in poor solvents show a necklace structure where collapsed polymer pearls are linked to stretched strings. In the present paper the elasticity of such chains is studied in detail. Different deformation regimes are…
Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched-Rosenbluth-method (PERM) Monte Carlo…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
The potential of mean force (PMF) of a colloidal dispersion under various circumstances of current interest, such as varying solvent quality, polymer coating thickness, and addition of electrostatic interaction is obtained from radial…
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…
Projectile-like fragments (PLF:15<=Z<=46) formed in peripheral and mid-peripheral collisions of 114Cd projectiles with 92Mo nuclei at E/A=50 MeV have been detected at very forward angles, 2.1 deg.<=theta_lab<=4.2 deg. Calorimetric analysis…
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,…
This paper reports the force spectroscopy analysis of a polymer that translocates from one side of a membrane to the other side through an extended pore, pulled by a cantilever that moves with constant velocity against the damping and the…
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…
Polyelectrolyte (PE) brushes are widely used in biomaterials and nanotechnology to regulate surface properties and interactions. Here, we apply the electrostatic correlation augmented self-consistent field theory to investigate the…
We study the properties of polyelectrolyte chains under different solvent conditions, using a variational technique. The free energy and the conformational properties of a polyelectrolyte chain are studied minimizing the free energy $F_N$,…