Chemical speciesA chemical species is a chemical substance or ensemble composed of chemically identical molecular entities that can explore the same set of molecular energy levels on a characteristic or delineated time scale. These energy levels determine the way the chemical species will interact with others (engaging in chemical bonds, etc.). The species can be an atom, molecule, ion, or radical, and it has a specific chemical name and chemical formula. The term is also applied to a set of chemically identical atomic or molecular structural units in a solid array.
Crystallographic databaseA crystallographic database is a database specifically designed to store information about the structure of molecules and crystals. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules. They are characterized by symmetry, morphology, and directionally dependent physical properties. A crystal structure describes the arrangement of atoms, ions, or molecules in a crystal.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
ZeoliteZeolites are microporous, crystalline aluminosilicate materials commonly used as commercial adsorbents and catalysts. They mainly consist of silicon, aluminium, oxygen, and have the general formula M1/nn+(AlO2)-(SiO2)x・yH2O where M1/nn+ is either a metal ion or H+. These positive ions can be exchanged for others in a contacting electrolyte solution. H+ exchanged zeolites are particularly useful as solid acid catalysts.
Glucogenic amino acidA glucogenic amino acid (or glucoplastic amino acid) is an amino acid that can be converted into glucose through gluconeogenesis. This is in contrast to the ketogenic amino acids, which are converted into ketone bodies. The production of glucose from glucogenic amino acids involves these amino acids being converted to alpha keto acids and then to glucose, with both processes occurring in the liver. This mechanism predominates during catabolysis, rising as fasting and starvation increase in severity.
Salt (chemistry)In chemistry, a salt is a chemical compound consisting of an ionic assembly of positively charged cations and negatively charged anions, which results in a compound with no net electric charge. A common example is table salt, with positively charged sodium ions and negatively charged chloride ions. The component ions in a salt compound can be either inorganic, such as chloride (Cl−), or organic, such as acetate (CH3COO−). Each ion can be either monatomic, such as fluoride (F−), or polyatomic, such as sulfate (SO42−).
SurfaceA surface, as the term is most generally used, is the outermost or uppermost layer of a physical object or space. It is the portion or region of the object that can first be perceived by an observer using the senses of sight and touch, and is the portion with which other materials first interact. The surface of an object is more than "a mere geometric solid", but is "filled with, spread over by, or suffused with perceivable qualities such as color and warmth".
ApatiteApatite is a group of phosphate minerals, usually hydroxyapatite, fluorapatite and chlorapatite, with high concentrations of OH−, F− and Cl− ion, respectively, in the crystal. The formula of the admixture of the three most common endmembers is written as Ca10(PO4)6(OH,F,Cl)2, and the crystal unit cell formulae of the individual minerals are written as Ca10(PO4)6(OH)2, Ca10(PO4)6F2 and Ca10(PO4)6Cl2.
Ionic potentialIonic potential is the ratio of the electrical charge (z) to the radius (r) of an ion. As such, this ratio is a measure of the charge density at the surface of the ion; usually the denser the charge, the stronger the bond formed by the ion with ions of opposite charge. The ionic potential gives an indication of how strongly, or weakly, the ion will be electrostatically attracted by ions of opposite charge; and to what extent the ion will be repelled by ions of the same charge.
CrystallographyCrystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The word crystallography is derived from the Ancient Greek word κρύσταλλος (; "clear ice, rock-crystal"), with its meaning extending to all solids with some degree of transparency, and γράφειν (; "to write").
