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.
Permeability (Earth sciences)Permeability in fluid mechanics and the Earth sciences (commonly symbolized as k) is a measure of the ability of a porous material (often, a rock or an unconsolidated material) to allow fluids to pass through it. Permeability is a property of porous materials that is an indication of the ability for fluids (gas or liquid) to flow through them. Fluids can more easily flow through a material with high permeability than one with low permeability.
PorosityPorosity or void fraction is a measure of the void (i.e. "empty") spaces in a material, and is a fraction of the volume of voids over the total volume, between 0 and 1, or as a percentage between 0% and 100%. Strictly speaking, some tests measure the "accessible void", the total amount of void space accessible from the surface (cf. closed-cell foam). There are many ways to test porosity in a substance or part, such as industrial CT scanning.
Automated machine learningAutomated machine learning (AutoML) is the process of automating the tasks of applying machine learning to real-world problems. AutoML potentially includes every stage from beginning with a raw dataset to building a machine learning model ready for deployment. AutoML was proposed as an artificial intelligence-based solution to the growing challenge of applying machine learning. The high degree of automation in AutoML aims to allow non-experts to make use of machine learning models and techniques without requiring them to become experts in machine learning.
Structural steelStructural steel is a category of steel used for making construction materials in a variety of shapes. Many structural steel shapes take the form of an elongated beam having a of a specific cross section. Structural steel shapes, sizes, chemical composition, mechanical properties such as strengths, storage practices, etc., are regulated by standards in most industrialized countries. Most structural steel shapes, such as -beams, have high second moments of area, which means they are very stiff in respect to their cross-sectional area and thus can support a high load without excessive sagging.
Dynamical systems theoryDynamical systems theory is an area of mathematics used to describe the behavior of complex dynamical systems, usually by employing differential equations or difference equations. When differential equations are employed, the theory is called continuous dynamical systems. From a physical point of view, continuous dynamical systems is a generalization of classical mechanics, a generalization where the equations of motion are postulated directly and are not constrained to be Euler–Lagrange equations of a least action principle.
Isotope separationIsotope separation is the process of concentrating specific isotopes of a chemical element by removing other isotopes. The use of the nuclides produced is varied. The largest variety is used in research (e.g. in chemistry where atoms of "marker" nuclide are used to figure out reaction mechanisms). By tonnage, separating natural uranium into enriched uranium and depleted uranium is the largest application. In the following text, mainly uranium enrichment is considered.
Crystal engineeringCrystal engineering studies the design and synthesis of solid-state structures with desired properties through deliberate control of intermolecular interactions. It is an interdisciplinary academic field, bridging solid-state and supramolecular chemistry. The main engineering strategies currently in use are hydrogen- and halogen bonding and coordination bonding. These may be understood with key concepts such as the supramolecular synthon and the secondary building unit. The term 'crystal engineering' was first used in 1955 by R.
Potential energyIn physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field.
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.
Structural bioinformaticsStructural bioinformatics is the branch of bioinformatics that is related to the analysis and prediction of the three-dimensional structure of biological macromolecules such as proteins, RNA, and DNA. It deals with generalizations about macromolecular 3D structures such as comparisons of overall folds and local motifs, principles of molecular folding, evolution, binding interactions, and structure/function relationships, working both from experimentally solved structures and from computational models.
Speciality chemicalsSpeciality chemicals (also called specialties or effect chemicals) are particular chemical products which provide a wide variety of effects on which many other industry sectors rely. Some of the categories of speciality chemicals are adhesives, agrichemicals, cleaning materials, colors, cosmetic additives, construction chemicals, elastomers, flavors, food additives, fragrances, industrial gases, lubricants, paints, polymers, surfactants, and textile auxiliaries.
