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The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
The dielectric constant of interfacial water has been predicted to be smaller than that of bulk water (= 80) because the rotational freedom of water dipoles is expected to decrease near surfaces, yet experimental evidence is lacking. We…
A macroion with a strongly charged negative surface in 3:1 salt water solution becomes net positive due to adsorption of an excessive number of positive 3-ions. The widely accepted theory of such charge inversion is based on the idea that…
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…
Nuclear magnetic resonance relaxometry represents a powerful tool for extracting dynamic information. Yet, obtaining links to molecular motion is challenging for many ions that relax through the quadrupolar mechanism, which is mediated by…
Despite water is the most studied substance in the Earth, it is not completely understood why its structural and dynamical properties give rise to some anomalous behaviors. Interesting properties emerge when experiments at low temperatures…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…
The ability to induce regions of high and low ionic concentration adjacent to a permeselective membrane or nanochannel subject to an externally applied electric field (a phenomenon termed concentration-polarization) has been used for a…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
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…
The experimentally predicted narrowing in the bandwidth of sodium is interpreted in terms of the non-local self-energy effect on quasi-particle energies of the electron liquid. The calculated self-energy correction is a monotonically…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
The remarkably low experimental values of the capacitance data of carbon based materials in contact with water solvent needs to be explained from a microscopic theory in order to optimize the efficiency of these materials. We show that this…
Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a…
We study living neural networks by measuring the neurons' response to a global electrical stimulation. Neural connectivity is lowered by reducing the synaptic strength, chemically blocking neurotransmitter receptors. We use a…
In multispecies electrolyte solutions, even in the absence of an external electric field, differences in ion diffusivities induce an electric potential and generate additional fluxes for each species. This electro-diffusion process is…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
In this work we developed a method for simulating polar species in the dissipative particle dynamics (DPD) method. The main idea behind the method is to treat each bead as a dumb-bell, i.e. two sub-beads (the sub-beads can bear charges)…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…