Related papers: Flexible Polyelectrolytes with Monovalent Salt
We reformulate the theory of strong electrostatic coupling in order to describe an asymmetric electrolyte solution of monovalent salt ions and polyvalent counterions using field-theoretical techniques and Monte-Carlo simulations. The theory…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
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…
Constant temperature molecular dynamics simulations were used to study solutions of flexible polyelectrolyte chains at nonzero concentrations with explicit counterions and unscreened coulombic interactions. Counterion condensation, measured…
In this work, a comprehensive study about the influence on shear viscosity of polyelectrolyte concentration, persistence length, salt concentration and solvent quality is reported, using numerical simulations of confined solutions under…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
We present simulations on charged polymers in poor solvent. First we investigate in detail the dilute concentration range with and without imposed extension constraints. The resulting necklace polymer conformations are analyzed in detail.…
We report a neutral salt water based battery which uses p-type and n-type solution processed polymer films as the cathode and the anode of the cell. The specific capacity of the electrodes (approximately 30 mAh cm-3) is achieved via…
A living polymers transition is found in molecular dynamics simulations of a charge-symmetric size-asymmetric electrolyte with no anisotropic interactions. The fluid has strong polymeric character at low temperatures, where it consists of…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…
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…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
We provide numerical evidence that hydrodynamic interactions are screened for charged polymers in salt solution on time scales below the Zimm time. At very short times, a crossover to hydrodynamic behavior is observed. Our conclusions are…
Although the volume transition of the polyelectrolyte gel has been studied for decades, little research on the effects of size of the mobile ions has been conducted. In the present paper, Tanaka classical theory of polyelectrolyte gel is…
We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to "colloidal" systems with no covalent bonds but…
We have studied a bulk electrolyte, and polyelectrolyte solutions with surfactants or multivalent salt with the explicit presence of counterions and solvent molecules by means of the mesoscopic dissipative particle dynamics (DPD) method in…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…
Based on a collective description of electrolytes composed of charge-regulated macro-ions and simple salt ions, we analyze their equilibrium charge state in the bulk and their behavior in the vicinity of an external electrified surface. The…
We perform an exact enumeration study of polymers formed from a (quenched) random sequence of charged monomers $\pm q_0$. Such polymers, known as polyampholytes, are compact when completely neutral and expanded when highly charged. Our…
The present paper report is focused toward the preparation of the flexible and freestanding blend solid polymer electrolyte films based on PEO-PVP complexed with NaPF6 by solution cast technique. The structural/morphological features of the…