Related papers: Correlations from ion-pairing and the Nernst-Einst…
Electrolyte theories enable to describe the structural and dynamical properties of simple electrolytes in solution, such as sodium chloride in water. Using these theories for aqueous solutions of charged nanoparticles is a straightforward…
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and…
We evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electrolyte described by a stochastic…
Ionic fluids under conductive confinement are central to technologies such as batteries, supercapacitors, and fuel cells. Their interfacial behavior governs energy storage and electrochemical processes. Despite their importance, the…
In situations involving large potentials or surface charges, the Poisson Boltzman(PB) equation has shortcomings because it neglects ion-ion interactions and steric effects. This has been widely recognized by the electrochemistry community,…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
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…
Here we present a theory of ion aggregation and gelation of room temperature ionic liquids (RTILs). Based on it, we investigate the effect of ion aggregation on correlated ion transport - ionic conductivity and transference numbers -…
Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative relationships can be derived that connect microscopic hopping…
It is known that the ionic conductivity can be obtained by using the diffusion constant and the Einstein relation. We derive it here by extracting it from the steady electric current which we calculate in three ways, using statistics…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much…
Because micro-ions accumulate around highly charged colloidal particles in electrolyte solutions, the relevant parameter to compute their interactions is not the bare charge, but an effective (or renormalized) quantity, whose value is…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
We consider the problem of electromigration of a sample ion (analyte) within a uniform background electrolyte when the confining channel undergoes a sudden contraction. One example of such a situation arises in microfluidics in the…
We use Molecular Dynamics simulations to study attractive interactions and the underlying ionic correlations between parallel like-charged rods in the absence of additional salt. For a generic bulk system of rods we identify a reduction of…
Solid polymer electrolytes are considered a promising alternative to traditional liquid electrolytes in energy storage applications because of their good mechanical properties, and excellent thermal and chemical stability. A gap, however,…
A precise understanding of solvation is essential for rational search and design of electrolytes that can meet performance demands in Li-ion and beyond Li-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisive in…
In this research, we explore how permanent charges affect the movement of ionic currents through ion channels. We use a quasi-one-dimensional classical Poisson-Nernst-Planck (PNP) model to study two types of ions, one positively charged and…
We investigate the clustering and phase separation of a model of ultrasoft, oppositely charged macroions by a combination of Monte Carlo and Molecular Dynamics simulations. Static and dynamic diagnostics, including the dielectric…