相关论文: Computing the Helmholtz Capacitance of Charged Ins…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
We present a new complexification scheme based on the classical double layer potential for the solution of the Helmholtz equation with Dirichlet boundary conditions in compactly perturbed half-spaces in two and three dimensions. The kernel…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
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…
Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
The description of a conducting medium in thermal equilibrium, such as an electrolyte solution or a plasma, involves nonlinear electrostatics, a subject rarely discussed in the standard electricity and magnetism textbooks. We consider in…
We study the thermodynamics of electrode-electrolyte systems, for instance supercapacitors filled with an ionic liquid or blue-energy devices filled with river- or sea water. By a suitable mapping of thermodynamic variables, we identify a…
Understanding the loss of non-equilibrium capacitance in the electric double layer capacitor (EDLC) during continuous charging compared to equilibrium capacitance is crucial for the design of high-rate energy storage devices. Due to three…
The charge distribution at the interface between two electrolytes is studied for the case of non-vanishing ion fluxes. The analysis is an extension of the established Verwey-Niessen theory to non-equilibrium situations. Applying matched…
Electrochemical capacitors with pure electric double layer capacitance are so far largely been limited to carbon materials only. Conventional metal oxides with Faradaic pseudocapacitance substantially suffer from material instability at…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
Ionic Seebeck effect of electrolytes has shown promising applications in harvesting energy from low-grade waste-heat sources with small temperature difference from the environment, which can power sensors and Internet-of-Things devices.…
Supercapacitor electrodes fabricated from a nanocomposite consisting of multiwall carbon nanotubes and titanium oxide nanoparticles were characterized electrochemically. Conventional electrochemical characterizations cyclic voltammetry and…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…
When a three-dimensional electron gas is subjected to a very strong magnetic field, it can reach a quasi-one-dimensional state in which all electrons occupy the lowest Landau level. This state is referred to as the extreme quantum limit…
Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…
With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…