Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Powder diffractionPowder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer. Powder diffraction stands in contrast to single crystal diffraction techniques, which work best with a single, well-ordered crystal. Diffraction grating The most common type of powder diffraction is with x-rays, the focus of this article although some aspects of neutron powder diffraction are mentioned.
X-ray crystallographyX-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the mean positions of the atoms in the crystal can be determined, as well as their chemical bonds, their crystallographic disorder, and various other information.
Stress (mechanics)In continuum mechanics, stress is a physical quantity that describes forces present during deformation. An object being pulled apart, such as a stretched elastic band, is subject to tensile stress and may undergo elongation. An object being pushed together, such as a crumpled sponge, is subject to compressive stress and may undergo shortening. The greater the force and the smaller the cross-sectional area of the body on which it acts, the greater the stress. Stress has units of force per area, such as newtons per square meter (N/m2) or pascal (Pa).
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.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Crystallographic point groupIn crystallography, a crystallographic point group is a set of symmetry operations, corresponding to one of the point groups in three dimensions, such that each operation (perhaps followed by a translation) would leave the structure of a crystal unchanged i.e. the same kinds of atoms would be placed in similar positions as before the transformation.
One-dimensional symmetry groupA one-dimensional symmetry group is a mathematical group that describes symmetries in one dimension (1D). A pattern in 1D can be represented as a function f(x) for, say, the color at position x. The only nontrivial point group in 1D is a simple reflection. It can be represented by the simplest Coxeter group, A1, [ ], or Coxeter-Dynkin diagram . Affine symmetry groups represent translation. Isometries which leave the function unchanged are translations x + a with a such that f(x + a) = f(x) and reflections a − x with a such that f(a − x) = f(x).
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.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
