Related papers: From the bulk electrolyte solution to the electroc…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
The work reviews on a general level various modified Poisson-Boltzmann equations and demonstrates their use on the specific system of charged particles at an interface. This system is special, first, because it exhibits the long-range…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
A non-perturbative approach to the solution of the time-dependent, two-center Dirac equation is presented with a special emphasis on the proper treatment of the potential of the nuclei. In order to account for the full multipole expansion…
We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…
We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the…
Capillarity-driven self-assembly at fluidic interfaces offers a scalable route to large, reconfigurable materials. Microscale particles with high horizontal-to-vertical aspect ratios become attractive building blocks for shape-directed…
This thesis describes two lines of work. The first line is a study of the application of transport theory to massless particles, such as the partons in an ultrarelativistic collision at RHIC. The second line of work is an application of…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
The study of the electrical double layer lies at the heart of colloidal and interfacial science. The standard mean-field Poisson-Boltzmann (PB) theory is incapable of modeling many phenomena originated from ion correlation. An important…
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…
This paper reviews recent results on the classification of partial differential operators modeling bulk and interface topological insulators in Euclidean spaces. Our main objective is the mathematical analysis of the unusual,…
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…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
The application of the Bose-Einstein and Fermi-Dirac interferometry to multi-hadron final states of particle reactions is reviewed. The underlying theoretical concepts of particle interferometry is presented where a special emphasis is…
Near-critical binary mixtures containing ionic solutes near a charged wall preferentially adsorbing one component of the solvent are studied. Within the Landau-Ginzburg approach extended to include electrostatic interactions and the…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
The morphology of interfaces is known to play fundamental role on the efficiency of energy-related applications, such light harvesting or ion intercalation. Altering the morphology on demand, however, is a very difficult task. Here, we show…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…