Related papers: Field-Theoretic Simulations of Polyelectrolyte Com…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Phase separation of several different overall neutral polyampholyte species (with zero net charge) is studied in solution with two oppositely charged ion species that can form ion-pairs through an association reaction. A field theory…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We perform extensive molecular dynamics simulations of a charged polymer in a good solvent in the regime where the chain is collapsed. We analyze the dependence of the gyration radius $R_g $ on the reduced Bjerrum length $\ell_B$ and find…
We study the reentrant condensation of polyelectrolytes in dilute solutions of small multivalent salts, whose phase-transition mechanism remains poorly understood. Motivated by recent full atomic simulation results reported by the Caltech…
The self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a $m:-n$ electrolyte. A perturbation series is developed in terms of $g = 4 \pi b/\ell_{\rm {\scriptscriptstyle DB}}$, where $b,…
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…
The consequences of source charge and surface modulation are studied within the framework of the Poisson-Boltzmann theory of electrolyte solutions. Through a consideration of various examples, it is found that inherent modulation can lead…
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These…
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…
Electrophoretic (EP) mobility reversal is commonly observed for strongly charged macromolecules in multivalent salt solutions. This curious effect takes place, e.g., when a charged polymer, such as DNA, adsorbs excess counterions so that…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
In this talk I describe a recently introduced field-theoretical approach that can be used as an alternative framework to study one-dimensional systems of highly correlated particles.
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
We present theoretical and numerical studies on stiff, linear polyelectrolytes within the framework of the cell model. We first review analytical results obtained on a mean-field Poisson-Boltzmann level, and then use molecular dynamics…
We present a theory that enables us to calculate the effective surface charge of colloidal particles and to efficiently obtain titration curves for different salt concentrations. The theory accounts for the shift of pH of solution due to…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
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…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…