相关论文: Capacitance and Structure of Electric Double Layer…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
The Bragg-Williams free energy is used to incorporate nearest-neighbor interactions into the lattice gas model of a solvent-free ionic liquid near a planar electrode. We calculate the differential capacitance from solutions of the…
Whereas the majority of ions in the bulk of a solvent-free ionic liquid is bound into clusters, this is expected to change in the electrical double layer (EDL), in which the resulting electric field 'prefers' to interact with electrical…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
Battery models generally fall into two categories: physics-based models and ECM models. Physics-based Doyle-Fuller-Newman (DFN) models can accurately simulate the battery internal electrochemical processes, but to properly account for…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We present a theory of the hydrodynamic forces in the drainage flow of an electrolyte between a sphere and a plane with charged surfaces. Our theory considers a thin electrolyte film which is at all times in local equilibrium across its…
We report Brownian dynamics (BD) simulation and theoretical results for a system of spherical colloidal particles with permanent dipole moments in a rotating magnetic field. Performing simulations at a fixed packing fraction and dipole…
In the present work, we study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
Portable miniaturized energy storage micro-supercapacitor has engrossed significant attention due to its power source and energy storage capacity, replacing batteries in ultra-small electronic devices. Fabrication with porous and 2D…
Impressive progress in the control of atomically thin crystals is now enabling the realization of gated structures in which two electrodes are separated by atomic scale distances. The electrical capacitance of these structures is determined…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
A phenomenological theory of electric double layer polarization of blocking electrode is presented solving modified Debye-Falkenhagen (MDF) equation for potential, under the impedance boundary condition. The dynamic impedance and…
The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…
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 --…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
The electric double layer (EDL) formed around charged nanostructures at the liquid-solid interface determines their electrochemical activity and influences their electrical and optical polarizability. We experimentally demonstrate that…