Related papers: Electroneutrality Breakdown and Specific Ion Effec…
Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Nanoconfinement reduces the favorable hydration free energies of single ions, which is correlated with ion rejection and modified chemical reactivity in water-filled nanopores. Many factors contribute to the magnitude of the observed…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We show that finite-size violations of local electroneutrality in confined electrolytes are governed by the topology of the confining domain, yielding a universal hierarchy of deviations across spherical, cylindrical, and planar geometries.…
Ionic Current Rectification (ICR) can appear in nanopores, causing a diode-like behavior that originates from different efficiency of ion transport through the pore channel with respect to the applied voltage bias polarity. This effect is…
Bipolar nanopores have powerful rectification properties due to the asymmetry in the charge pattern on the wall of the nanopore. In particular, bipolar nanopores have positive and negative surface charges along the pore axis. Rectification…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
The charge distribution at the interface between two electrolytes is studied for the case of non-vanishing ion fluxes. The analysis is an extension of the established Verwey-Niessen theory to non-equilibrium situations. Applying matched…
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-scale electrochemistry, NMR relaxometry and Surface Force Balance measurements, all probe electrical fluctuations: of the electric current, the charge and…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
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…
We investigate electrostatic stability of charged droplets, modeled as permeable, charged spheres, and their encapsidation in thin, arbitrarily charged nano-shells, immersed in a neutralizing asymmetric electrolyte background. The latter…
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of…
Nanoporous membranes, leveraging their high-throughput characteristics, have been widely applied in fields such as molecular separation and energy conversion. Due to interpore interactions, besides the applied voltage and solution…
A model of a finite cylindrical ion channel through a phospholipid membrane of width $L$ separating two electrolyte reservoirs is studied. Analytical solution of the Poisson equation is obtained for an arbitrary distribution of ions inside…