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Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
A theory describing the forces governing the self-assembly of nanoparticles at the solid-liquid interface is developed. In the process, new theoretical results are derived to describe the effect that the field penetration of a point-like…
Electrostatic interactions play a central role in the assembly of single-stranded RNA viruses. Under physiological conditions of salinity and acidity, virus capsid assembly requires the presence of genomic material that is oppositely…
Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…
Light scattering and viscometric measurements on weak polyelectrolytes show two important aspects of counterion condensation, namely, non-monotonic variation in the polyelectrolyte size with the increase in the electrostatic strength, and,…
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…
The nonequilibrium behaviour of a core-shell nanoparticle has been studied by Monte- Carlo simulation. The core consists of Ising spins of $\sigma=1/2$ and the shell contains Ising spins of $S=1$. The interactions within the core and in the…
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…
In this paper, we study electrostatic properties between two similar or oppositely charged surfaces immersed in an electrolyte solution by using mean-field approach accounting for solvent polarization and non-uniform size effect. Applying a…
Measurements of the static magnetic susceptibility and of the nuclear magnetic resonance of multiwalled vanadium-oxide nanotubes are reported. In this nanoscale magnet the structural low-dimensionality and mixed valency of vanadium ions…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…
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…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
The static dielectric properties of dense ionic fluids, e.g., room temperature ionic liquids (RTILs) and inorganic fused salts, are investigated on different length scales by means of grandcanonical Monte Carlo simulations. A generally…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
Using molecular dynamics simulations we examine the effective interactions between two like-charged rods as a function of angle and separation. In particular, we determine how the competing electrostatic repulsions and…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…