Related papers: Correlations from ion-pairing and the Nernst-Einst…
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the performance of these devices, which are often operated at…
The electrostatic screening length predicted by Debye-H\"uckel theory decreases with increasing ionic strength, but recent experiments have found that the screening length can instead increase in concentrated electrolytes. This phenomenon,…
The conductivity of strong electrolytes increases under high electric fields, a nonlinear response known as the first Wien effect. Here, using molecular dynamics simulations we show that this increase is almost suppressed in moderately…
We address the problem of the vapor-liquid phase transition in the restricted primitive model (RPM) using Wertheim's statistical associating fluid theory to capture the effects of ion pairing which dominate the low-temperature vapor phase.…
Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials. Notwithstanding this, the structure of concentrated electrolytes remains enigmatic. Many theoretical approaches attempt to model…
Ion transport underlies the operation of biological ion channels and governs the performance of electrochemical energy-storage devices. A long-standing anomaly is that smaller alkali metal ions, such as Li$^+$, migrate more slowly in water…
Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular for iontronic applications. Two dimensional nanochannels -- in which a single molecular layer of electrolyte is…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…
A novel integral equations approach is applied for studying ion pairing in the restricted primitive model (RPM) electrolyte, i. e., the three point extension (TPE) to the Ornstein-Zernike integral equations. In the TPE approach, the…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
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 addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
In this paper the response of ionic systems subjected to a spatially varying electric field is studied. Following the Nernst-Planck equation, two forces driving the mass flux are present, namely, the concentration gradient and the electric…
A model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the Poisson-Nernst-Planck model for ion transport. The…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
The steady state of ions diffusion in polymer electrolytes at arbitrary applied voltage is analyzed in the framework of the Nernst-Planck-Poisson equation (NPP). The exact solution of the set of equations is found without the assumption of…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…