Related papers: Electrolyte solutions at curved electrodes. II. Mi…
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…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
We investigate the possibility that electrically neutral porous spheres electrophorese in electrolyte solutions with asymmetric affinity of ions to spheres on the basis of electrohydrodynamics and the Poisson-Boltzmann and…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
We study the role of the electrical double layer (EDL) in the formation of the quasistatic electrical conductivity of suspensions of nanosized particles. A suspension is viewed as a system of hard-core--penetrable-shell particles. The…
Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
We study the complete electrode model boundary condition for second order elliptic PDE. A specific case of this is the PDE describing the electrostatic potential for a conductive body into which current is injected through electrodes that…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
The behavior of polyelectrolytes between charged surfaces immersed in semi-dilute solutions is investigated theoretically. A continuum mean field approach is used for calculating numerically concentration profiles between two electrodes…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Within a dipolar Poisson-Boltzmann theory including electrostatic correlations, we consider the effect of explicit solvent structure on solvent and ion partition confined to charged nanopores. We develop a relaxation scheme for the solution…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
The rapid and efficient exchange of ions between porous electrodes and aqueous solutions is important in many applications, such as electrical energy storage by super-capacitors, water desalination and purification by capacitive…