相关论文: Computing the Helmholtz Capacitance of Charged Ins…
Electron acoustic double layers (EADLs) have been investigated in four component unmagnetized dense quantum plasmas consisting of stationary background ions and two electron populations, cold and hot, with the superthermal kappa distributed…
Electrode surface roughness significantly impacts the structure of electric double layer on a molecular scale. We derive analytical solutions for differential capacitance (DC) of electric double layer near rough electrode surface, comparing…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We study the electrostatics of a thin, finite-length conducting cylindrical shell held at constant potential V0. Exploiting axial symmetry, we recast the problem as a one-dimensional singular integral equation for the axial surface-charge…
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described in terms of the Tolman length {\delta}. For solid-liquid…
The combined effect of finite potential barriers and dielectric mismatch between dot and matrix on excitonic properties of semiconductor quantum dots has been studied. To avoid the unphysical divergence in the self-polarization energy which…
The spatial structure of the transition region between an insulator and an electrolyte solution was studied with x-ray scattering.The electron density profile across the n-hexane/silica sol interface (solutions with 5-nm, 7-nm, and 12-nm…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This thesis presents EWCellCAD, a computational tool designed for the simulation and…
We show, using extensive Molecular Dynamics simulations, that the dynamics of the electric double layer (EDL) is very much dependent on the wettability of the charged surface on which the EDL develops. For a wetting surface, the dynamics,…
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used…
Numerical resolution of exterior Helmholtz problems requires some approach to domain truncation. As an alternative to approximate nonreflecting boundary conditions and invocation of the Dirichlet-to-Neumann map, we introduce a new, nonlocal…
Various models leading to predictions of negative capacitance, C, are briefly reviewed. Their relation to the nature of electric control is discussed. We reconfirm that the calculated double layer capacitance can be negative under S-control…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
We use Quantum Monte Carlo simulations and exact diagonalization to explore the phase diagram of the Bose-Hubbard model with an additional superlattice potential. We first analyze the properties of superfluid and insulating phases present…
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO$_3$/SrTiO$_3$ interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of…
The electrostatic interaction between colloidal particles trapped at the interface between two immiscible electrolyte solutions is studied in the limit of small inter-particle distances. Within an appropriate model exact analytic…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…