Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
MineralIn geology and mineralogy, a mineral or mineral species is, broadly speaking, a solid substance with a fairly well-defined chemical composition and a specific crystal structure that occurs naturally in pure form. The geological definition of mineral normally excludes compounds that occur only in living organisms. However, some minerals are often biogenic (such as calcite) or organic compounds in the sense of chemistry (such as mellite). Moreover, living organisms often synthesize inorganic minerals (such as hydroxylapatite) that also occur in rocks.
Coarse-grained modelingCoarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels. A wide range of coarse-grained models have been proposed. They are usually dedicated to computational modeling of specific molecules: proteins, nucleic acids, lipid membranes, carbohydrates or water.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Calcium nitrateCalcium nitrate, also called Norgessalpeter or Norwegian salpeter, is an inorganic compound with the formula Ca(NO3)2(H2O)x. The anhydrous compound, which is rarely encountered, absorbs moisture from the air to give the tetrahydrate. Both anhydrous and hydrated forms are colourless salts. Calcium nitrate is mainly used as a component in fertilizers, but it has other applications. Nitrocalcite is the name for a mineral which is a hydrated calcium nitrate that forms as an efflorescence where manure contacts concrete or limestone in a dry environment as in stables or caverns.
Potassium nitratePotassium nitrate is a chemical compound with a sharp, salty, bitter taste and the chemical formula KNO3. It is an ionic salt of potassium ions K+ and nitrate ions NO3−, and is therefore an alkali metal nitrate. It occurs in nature as a mineral, niter (or nitre in the UK). It is a source of nitrogen, and nitrogen was named after niter. Potassium nitrate is one of several nitrogen-containing compounds collectively referred to as saltpeter (or saltpetre in the UK).
Nuclear structureUnderstanding the structure of the atomic nucleus is one of the central challenges in nuclear physics. Semi-empirical mass formula The liquid drop model is one of the first models of nuclear structure, proposed by Carl Friedrich von Weizsäcker in 1935. It describes the nucleus as a semiclassical fluid made up of neutrons and protons, with an internal repulsive electrostatic force proportional to the number of protons. The quantum mechanical nature of these particles appears via the Pauli exclusion principle, which states that no two nucleons of the same kind can be at the same state.
SlagSlag is a by-product of smelting (pyrometallurgical) ores and recycled metals. Slag is mainly a mixture of metal oxides and silicon dioxide. Broadly, it can be classified as ferrous (by-products of processing iron and steel), ferroalloy (by-product of ferroalloy production) or non-ferrous/base metals (by-products of recovering non-ferrous materials like copper, nickel, zinc and phosphorus). Within these general categories, slags can be further categorized by their precursor and processing conditions (e.g.
Electronic band structureIn 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.
Electric arc furnaceAn electric arc furnace (EAF) is a furnace that heats material by means of an electric arc. Industrial arc furnaces range in size from small units of approximately one-tonne capacity (used in foundries for producing cast iron products) up to about 400-tonne units used for secondary steelmaking. Arc furnaces used in research laboratories and by dentists may have a capacity of only a few dozen grams. Industrial electric arc furnace temperatures can reach , while laboratory units can exceed .
