Related papers: Conductivity of Concentrated Electrolytes
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
The recent generalized Debye-Hueckel (GDH) theory is applied to the calculation of the charge-charge correlation function G_{ZZ}(r). The resulting expression satisfies both (i) the charge neutrality condition and (ii) the Stillinger-Lovett…
We study charge transport in an ionic solution in a confined nanoscale geometry in the presence of an externally applied electric field and immobile background charges. For a range of parameters, the ion current shows non-monotonic behavior…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
Understanding dielectric spectra can reveal important information about the dynamics of solvents and solutes from the dipolar relaxation times down to electronic ones. In the late 1970s, Hubbard and Onsager predicted that adding salt ions…
Gas-liquid criticality in ionic fluids is studied in exactly soluble spherical models that use interlaced sublattices to represent hard-core \textit{multi}component systems. Short range attractions in the uncharged fluid drive criticality…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
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…
We study the temporal response of the electric current in an electrolyte under a sudden switch on or switch off of an external electric field of arbitrary magnitude. We use Stochastic Density Functional Theory including hydrodynamic…
Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation…
Recently, underscreening in concentrated electrolytes was discovered in experiments and confirmed in simulations and theory. It was found that the correlation length of the charge-charge correlations, $\lambda_s$, satisfies the scaling…
The dielectric constant of ionic solutions is known to reduce with increasing ionic concentrations. However, the origin of this effect has not been thoroughly explored. In this paper we study two such possible sources: long-range Coulombic…
Criticality in a fluid of dielectric constant D that exhibits Ising-type behavior is studied as additional electrostatic (i.e., ionic) interactions are turned on. An exploratory perturbative calculation is performed for small ionicity as…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…
In the preceding paper, the exact solution of Stokes equation was obtained for a binary strong electrolyte solution in an external electric field. In the present paper, the solution is applied to calculate the Wien effect on deviation from…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…