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.
Burgers vectorIn materials science, the Burgers vector, named after Dutch physicist Jan Burgers, is a vector, often denoted as b, that represents the magnitude and direction of the lattice distortion resulting from a dislocation in a crystal lattice. The vector's magnitude and direction is best understood when the dislocation-bearing crystal structure is first visualized without the dislocation, that is, the perfect crystal structure.
Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
Atmospheric modelIn atmospheric science, an atmospheric model is a mathematical model constructed around the full set of primitive, dynamical equations which govern atmospheric motions. It can supplement these equations with parameterizations for turbulent diffusion, radiation, moist processes (clouds and precipitation), heat exchange, soil, vegetation, surface water, the kinematic effects of terrain, and convection. Most atmospheric models are numerical, i.e. they discretize equations of motion.
Template processorA template processor (also known as a template engine or template parser) is software designed to combine templates with a data model to produce result documents. The language that the templates are written in is known as a template language or templating language. For purposes of this article, a result document is any kind of formatted output, including documents, web pages, or source code (in source code generation), either in whole or in fragments.
Web template systemA web template system in web publishing allows web designers and developers work with web templates to automatically generate custom web pages, such as the results from a search. This reuses static web page elements while defining dynamic elements based on web request parameters. Web templates support static content, providing basic structure and appearance. Developers can implement templates from content management systems, web application frameworks, and HTML editors.
DiffusionDiffusion is the net movement of anything (for example, atoms, ions, molecules, energy) generally from a region of higher concentration to a region of lower concentration. Diffusion is driven by a gradient in Gibbs free energy or chemical potential. It is possible to diffuse "uphill" from a region of lower concentration to a region of higher concentration, like in spinodal decomposition. Diffusion is a stochastic process due to the inherent randomness of the diffusing entity and can be used to model many real-life stochastic scenarios.
Materials scienceMaterials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering.
SuperalloyA superalloy, or high-performance alloy, is an alloy with the ability to operate at a high fraction of its melting point. Key characteristics of a superalloy include mechanical strength, thermal creep deformation resistance, surface stability, and corrosion and oxidation resistance. The crystal structure is typically face-centered cubic (FCC) austenitic. Examples of such alloys are Hastelloy, Inconel, Waspaloy, Rene alloys, Incoloy, MP98T, TMS alloys, and CMSX single crystal alloys.
Crystallographic defectA crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.
