Related papers: Thermodynamic Insights into Polyelectrolyte Comple…
We have modeled the layer-by-layer assembly process of flexible polyelectrolytes on flat surfaces. The multilayer has a three-zone structure. An exponential growth is found for the first several layers, followed by a linear growth for…
The glass transition is considered within two toys models, a mean field spin glass and a directed polymer in a correlated random potential. In the spin glass model there occurs a dynamical transition, where the system condenses in a state…
We examine the interactions between polyelectrolytes (PEs) and uncharged substrates at conditions corresponding to a dielectric discontinuity between the aqueous solution and the substrate. To this end, we vary the relevant system…
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…
We study entanglement entropy (EE) in interacting quantum field theories (QFTs) at finite density. We argue that, in the limit of large subregions, the derivative of EE with respect to the size of the entangling region approaches the…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
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…
Experimental results from mechanical viscoelastic as well as dielectric relaxation times were compared to theoretical expectations utilizing polymer scaling theory. Viscoelastic relaxation of a hydrogel at 33% relative humidity fabricated…
The persistence length of a single, strongly charged, stiff polyelectrolyte chain is investigated theoretically. Path integral formulation is used to obtain the effective electrostatic interaction between the monomers. We find significant…
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…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
The problem of charged polymer chains (polyelectrolytes) as they adsorb on a planar surface is addressed theoretically. We review the basic mechanisms and theory underlying polyelectrolyte adsorption on a single surface in two situations:…
Electroactive polymers are smart materials that can be used as actuators, sensors, or energy harvesters. We focus on a pseudo trilayer based on PEDOT, a semiconductor polymer: the central part consists of two interpenetrating polymers and…
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,…
The steepest-entropy-ascent quantum thermodynamic framework is used to investigate the effectiveness of multi-chain polyethyleneimine-methylenephosphonic acid in sequestering rare-earth ions (Eu$^{+3}$) from aqueous solutions. The framework…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
We study the bending rigidity of highly charged stiff polyelectrolytes, for both a single chain and many chains forming a bundle. A theory is developed to account for the interplay between competitive binding of counterions and charge…
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,…
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…