Related papers: Ion Solvation in Dipolar Poisson models in a dual …
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
A two-scale model is presented to simulate the dynamic ion transport and adsorption processes in porous electrodes used for capacitive deionization (CDI). At the pore scale, the Stokes equation governing water flow in porous CDI electrodes…
We develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately describe the ion transport in complex…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
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…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
We present two methods for solving the electrostatics of point charges and multipoles on the surface of a sphere, \textit{i.e.} in the space $\mathcal{S}_{2}$, with applications to numerical simulations of two-dimensional polar fluids. In…
The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable,…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…
The ion distribution around charged colloids in solution has been investigated intensely during the last decade. However, few theoretical approaches have included the influence of variation in the dielectric permittivity within the system,…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
A simple model for the dielectric function of a completely ionized plasma with an arbitrary ionic charge, that is valid for long-wavelength high-frequency perturbations is derived using an approximate solution of a linearized Fokker-Planck…
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment. The…
The purpose of this study is to provide data for the primitive model of the electrical double layer, where ions are modeled as charged hard spheres, the solvent as an implicit dielectric background (with dielectric constant $\epsilon=…