Related papers: Concentration Fluctuations and Capacitive Response…
We consider an overall neutral system consisting of two similarly charged plates and their oppositely charged counterions and analyze the electrostatic interaction between the two surfaces beyond the mean-field Poisson-Boltzmann…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Impressive progress in the control of atomically thin crystals is now enabling the realization of gated structures in which two electrodes are separated by atomic scale distances. The electrical capacitance of these structures is determined…
Voltage-dependent ion channels determine the electric properties of axonal cell membranes. They not only allow the passage of ions through the cell membrane but also contribute to an additional charging of the cell membrane resulting in the…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
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…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
We derive a relationship for the electric field dependent ionic conductivity in terms of fluctuations of time integrated microscopic variables. We demonstrate this formalism with molecular dynamics simulations of solutions of differing…
Observing finite regions of a bigger system is a common experience, from microscopy to molecular simulations. In the latter especially, there is ongoing interest in predicting thermodynamic properties from tracking fluctuations in finite…
In order to compare theoretical calculations of thermal fluctuations of conserved quantities, such as charge susceptibilities or the specific heat, to experimentally measured correlations and fluctuations in heavy ion collisions, one must…
The decay of correlations in ionic fluids is a classical problem in soft matter physics that underpins applications ranging from controlling colloidal self-assembly to batteries and supercapacitors. The conventional wisdom, based on…
In this work, we perform a comparative study of the size dependence of diffusion of charged and neutral solutes in water. The neutral solute in water shows a nonmonotonicity in the size dependence of diffusion. This is usually connected to…
This paper reports a relation between ionic conductivity and electric current fluctuations. The relation was derived using statistical analysis and entropy approach. The relation can be used to calculate ionic conductivity.
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing…
By combining aspects of the coherent and self intermediate scattering functions, measured by dynamical light scattering on a suspension of hard sphere-like particles, we show that the arrest of particle number density fluctuations spreads…
Electrostatic interaction between ions in an ionic channel and the charge fluctuations in the channel mouth are considered. It is shown that the charge fluctuations can be enhanced in the channels with low dielectric constant and result in…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…