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.
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.
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.
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.
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.
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
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.
