Related papers: Molecular modeling of aqueous electrolytes at inte…
In many physical and biological systems, particles and microorganisms move in the proximity of an interface. Understanding the dynamics of a particle suspended close to an interface is not only important conceptually but is crucial for…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
We present a mesoscale kinetic model for multicomponent flows, augmented with a short range forcing term, aimed at describing the combined effect of surface tension and near-contact interactions operating at the fluid interface level. Such…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
Recently, underscreening in concentrated electrolytes was discovered in experiments and confirmed in simulations and theory. It was found that the correlation length of the charge-charge correlations, $\lambda_s$, satisfies the scaling…
Vapor-liquid menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid…
We develop a general formalism to investigate the effect of quenched fixed charge disorder on effective electrostatic interactions between charged surfaces in a one-component (counterion-only) Coulomb fluid. Analytical results are…
The electrostatic interaction between pairs of spherical or macroscopically long, parallel cylindrical colloids trapped at fluid interfaces is studied theoretically for the case of small inter-particle separations. Starting from the…
We present a simple description of the energy density profile created in a nucleus-nucleus collision, motivated by high-energy QCD. The energy density is modeled as the sum of contributions coming from elementary collisions between…
In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
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…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…
Hypothesis: The collective dynamics and self-assembly of colloids floating at a fluid/fluid interface is a balance between deterministic lateral interaction forces, viscous resistance to colloid motion along the surface and thermal…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
The interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…