Related papers: Solvation and Dissociation in Weakly Ionized Polye…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
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 construct a mean-field formulation of the thermodynamics of ion solvation in immiscible polar binary mixtures. Assuming an equilibrium planar interface separating two semi-infinite regions of different constant dielectric medium, we…
A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…
We present a generalized theory for studying static monomer density-density correlation function (structure factor) in concentrated solutions and melts of dipolar as well as ionic polymers. The theory captures effects of electrostatic…
We construct a mean-field model that describes the nonlinear dynamics of a spin-polarized electron gas interacting with fixed, positively-charged ions possessing a magnetic moment that evolves in time. The mobile electrons are modeled by a…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with…
We study the interaction between two charge regulating spherical macroions with dielectric interior and dissociable surface groups immersed in a monovalent electrolyte solution. The charge dissociation is modelled via the…
The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…
The interaction of particles in an electrolytic medium can be calculated by solving the Poisson equation inside the solutes and the linearized Poisson--Boltzmann equation in the solvent, with suitable boundary conditions at the interfaces.…
The presence of strong interactions in a many-body quantum system can lead to a variety of exotic effects. Here we show that even in a comparatively simple setup consisting of a charged impurity in a weakly interacting bosonic medium the…
The structural relaxations of a dense, binary mixture of charged hard spheres are studied using the Mode Coupling Theory (MCT). Qualitative differences to non--ionic systems are shown to result from the long--range Coulomb interaction and…
In this work, we develop a potential-based formalism for Maxwell's equations in isotropic media with weak spatial dispersion within the electric quadrupole-magnetic dipole approximation. We introduce an operator form of the constitutive…
Polymer electrolytes typically exhibit diminished ionic conductivity due to the presence of correlation effects between the cations and anions. Microscopically, transient ionic aggregates, e.g. {\it ion-pairs}, {\it ion-triplets} or higher…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Polymeric ionic liquids are emerging polyelectrolyte materials for modern electrochemical applications. In this paper, we propose a self-consistent field theory of the polymeric ionic liquid on a charged conductive electrode. Taking into…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
We perform a linearization of the Poisson-Boltzmann (PB) density functional for spherical Wigner-Seitz cells that yields Debye-H\"uckel-like equations agreeing asymptotically with the PB results in the weak-coupling (high-temperature)…