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.
SteelSteel is an alloy of iron and carbon with improved strength and fracture resistance compared to other forms of iron. Many other elements may be present or added. Stainless steels, which are resistant to corrosion and oxidation, typically need an additional 11% chromium. Because of its high tensile strength and low cost, steel is used in buildings, infrastructure, tools, ships, trains, cars, bicycles, machines, electrical appliances, furniture, and weapons. Iron is the base metal of steel.
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.
IronIron is a chemical element with the symbol Fe () and atomic number 26. It is a metal that belongs to the first transition series and group 8 of the periodic table. It is, by mass, the most common element on Earth, just ahead of oxygen (32.1% and 30.1%, respectively), forming much of Earth's outer and inner core. It is the fourth most common element in the Earth's crust, being mainly deposited by meteorites in its metallic state, with its ores also being found there.
Stainless steelStainless steel, also known as inox or corrosion-resistant steel (CRES), is an alloy of iron that is resistant to rusting and corrosion. It contains at least 10.5% chromium and usually nickel, and may also contain other elements, such as carbon, to obtain the desired properties. Stainless steel's resistance to corrosion results from the chromium, which forms a passive film that can protect the material and self-heal in the presence of oxygen. The alloy's properties, such as luster and resistance to corrosion, are useful in many applications.
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.
Allotropes of ironAt atmospheric pressure, three allotropic forms of iron exist, depending on temperature: alpha iron (α-Fe, ferrite), gamma iron (γ-Fe, austenite), and delta iron (δ-Fe). At very high pressure, a fourth form exists, epsilon iron (ε-Fe, hexaferrum). Some controversial experimental evidence suggests the existence of a fifth high-pressure form that is stable at very high pressures and temperatures. The phases of iron at atmospheric pressure are important because of the differences in solubility of carbon, forming different types of steel.
Austenitic stainless steelAustenitic stainless steel is one of the five classes of stainless steel by crystalline structure (along with ferritic, martensitic, duplex and precipitation hardened). Its primary crystalline structure is austenite (face-centered cubic) and it prevents steels from being hardenable by heat treatment and makes them essentially non-magnetic. This structure is achieved by adding enough austenite-stabilizing elements such as nickel, manganese and nitrogen. The Incoloy family of alloys belong to the category of super austenitic stainless steels.
Neutron radiationNeutron radiation is a form of ionizing radiation that presents as free neutrons. Typical phenomena are nuclear fission or nuclear fusion causing the release of free neutrons, which then react with nuclei of other atoms to form new nuclides—which, in turn, may trigger further neutron radiation. Free neutrons are unstable, decaying into a proton, an electron, plus an electron antineutrino. Free neutrons have a mean lifetime of 887 seconds (14 minutes, 47 seconds). Neutron radiation is distinct from alpha, beta and gamma radiation.
Molecular mechanicsMolecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
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
AusteniteAustenite, also known as gamma-phase iron (γ-Fe), is a metallic, non-magnetic allotrope of iron or a solid solution of iron with an alloying element. In plain-carbon steel, austenite exists above the critical eutectoid temperature of 1000 K (727 °C); other alloys of steel have different eutectoid temperatures. The austenite allotrope is named after Sir William Chandler Roberts-Austen (1843–1902); it exists at room temperature in some stainless steels due to the presence of nickel stabilizing the austenite at lower temperatures.
Interstitial defectIn materials science, an interstitial defect is a type of point crystallographic defect where an atom of the same or of a different type, occupies an interstitial site in the crystal structure. When the atom is of the same type as those already present they are known as a self-interstitial defect. Alternatively, small atoms in some crystals may occupy interstitial sites, such as hydrogen in palladium.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Neutron activationNeutron activation is the process in which neutron radiation induces radioactivity in materials, and occurs when atomic nuclei capture free neutrons, becoming heavier and entering excited states. The excited nucleus decays immediately by emitting gamma rays, or particles such as beta particles, alpha particles, fission products, and neutrons (in nuclear fission). Thus, the process of neutron capture, even after any intermediate decay, often results in the formation of an unstable activation product.
Development theoryDevelopment theory is a collection of theories about how desirable change in society is best achieved. Such theories draw on a variety of social science disciplines and approaches. In this article, multiple theories are discussed, as are recent developments with regard to these theories. Depending on which theory that is being looked at, there are different explanations to the process of development and their inequalities. Modernization theory Modernization theory is used to analyze the processes in which modernization in societies take place.
Annealing (materials science)In metallurgy and materials science, annealing is a heat treatment that alters the physical and sometimes chemical properties of a material to increase its ductility and reduce its hardness, making it more workable. It involves heating a material above its recrystallization temperature, maintaining a suitable temperature for an appropriate amount of time and then cooling. In annealing, atoms migrate in the crystal lattice and the number of dislocations decreases, leading to a change in ductility and hardness.
Development economicsDevelopment economics is a branch of economics which deals with economic aspects of the development process in low- and middle- income countries. Its focus is not only on methods of promoting economic development, economic growth and structural change but also on improving the potential for the mass of the population, for example, through health, education and workplace conditions, whether through public or private channels.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Nuclear transmutationNuclear transmutation is the conversion of one chemical element or an isotope into another chemical element. Nuclear transmutation occurs in any process where the number of protons or neutrons in the nucleus of an atom is changed. A transmutation can be achieved either by nuclear reactions (in which an outside particle reacts with a nucleus) or by radioactive decay, where no outside cause is needed.
