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Continuum models of the electrochemical diffuse layer in electronic-structure calculations

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Double layer (surface science)

In surface science, a double layer (DL, also called an electrical double layer, EDL) is a structure that appears on the surface of an object when it is exposed to a fluid. The object might be a solid particle, a gas bubble, a liquid droplet, or a porous body. The DL refers to two parallel layers of charge surrounding the object. The first layer, the surface charge (either positive or negative), consists of ions which are adsorbed onto the object due to chemical interactions.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Electrode

An electrode is an electrical conductor used to make contact with a nonmetallic part of a circuit (e.g. a semiconductor, an electrolyte, a vacuum or air). Electrodes are essential parts of batteries that can consist of a variety of materials depending on the type of battery. The electrophore, invented by Johan Wilcke, was an early version of an electrode used to study static electricity. Electrodes are an essential part of any battery. The first electrochemical battery made was devised by Alessandro Volta and was aptly named the Voltaic cell.

Aqueous solution

An aqueous solution is a solution in which the solvent is water. It is mostly shown in chemical equations by appending (aq) to the relevant chemical formula. For example, a solution of table salt, or sodium chloride (NaCl), in water would be represented as . The word aqueous (which comes from aqua) means pertaining to, related to, similar to, or dissolved in, water. As water is an excellent solvent and is also naturally abundant, it is a ubiquitous solvent in chemistry.

Debye length

In plasmas and electrolytes, the Debye length (Debye radius or Debye–Hückel screening length), is a measure of a charge carrier's net electrostatic effect in a solution and how far its electrostatic effect persists. With each Debye length the charges are increasingly electrically screened and the electric potential decreases in magnitude by 1/e. A Debye sphere is a volume whose radius is the Debye length. Debye length is an important parameter in plasma physics, electrolytes, and colloids (DLVO theory).

Standard electrode potential

In electrochemistry, standard electrode potential , or , is a measure of the reducing power of any element or compound. The IUPAC "Gold Book" defines it as: "the value of the standard emf (electromotive force) of a cell in which molecular hydrogen under standard pressure is oxidized to solvated protons at the left-hand electrode". The basis for an electrochemical cell, such as the galvanic cell, is always a redox reaction which can be broken down into two half-reactions: oxidation at anode (loss of electron) and reduction at cathode (gain of electron).

Fick's laws of diffusion

Fick's laws of diffusion describe diffusion and were first posited by Adolf Fick in 1855 on the basis of largely experimental results. They can be used to solve for the diffusion coefficient, D. Fick's first law can be used to derive his second law which in turn is identical to the diffusion equation. A diffusion process that obeys Fick's laws is called normal or Fickian diffusion; otherwise, it is called anomalous diffusion or non-Fickian diffusion.

Electric-field screening

In physics, screening is the damping of electric fields caused by the presence of mobile charge carriers. It is an important part of the behavior of charge-carrying fluids, such as ionized gases (classical plasmas), electrolytes, and charge carriers in electronic conductors (semiconductors, metals). In a fluid, with a given permittivity ε, composed of electrically charged constituent particles, each pair of particles (with charges q1 and q2) interact through the Coulomb force as where the vector r is the relative position between the charges.

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Electrolyte

An electrolyte is a medium containing ions that is electrically conducting through the movement of those ions, but not conducting electrons. This includes most soluble salts, acids, and bases dissolved in a polar solvent, such as water. Upon dissolving, the substance separates into cations and anions, which disperse uniformly throughout the solvent. Solid-state electrolytes also exist. In medicine and sometimes in chemistry, the term electrolyte refers to the substance that is dissolved.