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.
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.
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.
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.
Fick's laws of diffusionFick's laws of diffusion describe diffusion and were first posited by Adolf Fick in 1855 on the basis of largely experimental results. They can be used to solve for the diffusion coefficient, D. Fick's first law can be used to derive his second law which in turn is identical to the diffusion equation. A diffusion process that obeys Fick's laws is called normal or Fickian diffusion; otherwise, it is called anomalous diffusion or non-Fickian diffusion.
Electric potential energyElectric potential energy is a potential energy (measured in joules) that results from conservative Coulomb forces and is associated with the configuration of a particular set of point charges within a defined system. An object may be said to have electric potential energy by virtue of either its own electric charge or its relative position to other electrically charged objects. The term "electric potential energy" is used to describe the potential energy in systems with time-variant electric fields, while the term "electrostatic potential energy" is used to describe the potential energy in systems with time-invariant electric fields.
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.
Gravitational energyGravitational energy or gravitational potential energy is the potential energy a massive object has in relation to another massive object due to gravity. It is the potential energy associated with the gravitational field, which is released (converted into kinetic energy) when the objects fall towards each other. Gravitational potential energy increases when two objects are brought further apart. For two pairwise interacting point particles, the gravitational potential energy is given by where and are the masses of the two particles, is the distance between them, and is the gravitational constant.
Mass diffusivityDiffusivity, mass diffusivity or diffusion coefficient is usually written as the proportionality constant between the molar flux due to molecular diffusion and the negative value of the gradient in the concentration of the species. More accurately, the diffusion coefficient times the local concentration is the proportionality constant between the negative value of the mole fraction gradient and the molar flux. This distinction is especially significant in gaseous systems with strong temperature gradients.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Doping (semiconductor)In semiconductor production, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical, optical and structural properties. The doped material is referred to as an extrinsic semiconductor. Small numbers of dopant atoms can change the ability of a semiconductor to conduct electricity. When on the order of one dopant atom is added per 100 million atoms, the doping is said to be low or light.
Electric potentialThe electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work energy needed per unit of electric charge to move this charge from a reference point to the specific point in an electric field. More precisely, it is the energy per unit charge for a test charge that is so small that the disturbance of the field under consideration is negligible.
Gravitational potentialIn classical mechanics, the gravitational potential at a point in space is equal to the work (energy transferred) per unit mass that would be needed to move an object to that point from a fixed reference point. It is analogous to the electric potential with mass playing the role of charge. The reference point, where the potential is zero, is by convention infinitely far away from any mass, resulting in a negative potential at any finite distance.
Scalar potentialIn mathematical physics, scalar potential, simply stated, describes the situation where the difference in the potential energies of an object in two different positions depends only on the positions, not upon the path taken by the object in traveling from one position to the other. It is a scalar field in three-space: a directionless value (scalar) that depends only on its location. A familiar example is potential energy due to gravity.
Conservative vector fieldIn vector calculus, a conservative vector field is a vector field that is the gradient of some function. A conservative vector field has the property that its line integral is path independent; the choice of any path between two points does not change the value of the line integral. Path independence of the line integral is equivalent to the vector field under the line integral being conservative. A conservative vector field is also irrotational; in three dimensions, this means that it has vanishing curl.
SolidSolid is one of the four fundamental states of matter (the others being liquid, gas, and plasma). The molecules in a solid are closely packed together and contain the least amount of kinetic energy. A solid is characterized by structural rigidity (as in rigid bodies) and resistance to a force applied to the surface. Unlike a liquid, a solid object does not flow to take on the shape of its container, nor does it expand to fill the entire available volume like a gas.
Charge densityIn electromagnetism, charge density is the amount of electric charge per unit length, surface area, or volume. Volume charge density (symbolized by the Greek letter ρ) is the quantity of charge per unit volume, measured in the SI system in coulombs per cubic meter (C⋅m−3), at any point in a volume. Surface charge density (σ) is the quantity of charge per unit area, measured in coulombs per square meter (C⋅m−2), at any point on a surface charge distribution on a two dimensional surface.
Strong interactionIn nuclear physics and particle physics, the strong interaction, which is also often called the strong force or strong nuclear force, is a fundamental interaction that confines quarks into proton, neutron, and other hadron particles. The strong interaction also binds neutrons and protons to create atomic nuclei, where it is called the nuclear force. Most of the mass of a common proton or neutron is the result of the strong interaction energy; the individual quarks provide only about 1% of the mass of a proton.
Chemical potentialIn thermodynamics, the chemical potential of a species is the energy that can be absorbed or released due to a change of the particle number of the given species, e.g. in a chemical reaction or phase transition. The chemical potential of a species in a mixture is defined as the rate of change of free energy of a thermodynamic system with respect to the change in the number of atoms or molecules of the species that are added to the system.
Solid-state chemistrySolid-state chemistry, also sometimes referred as materials chemistry, is the study of the synthesis, structure, and properties of solid phase materials. It therefore has a strong overlap with solid-state physics, mineralogy, crystallography, ceramics, metallurgy, thermodynamics, materials science and electronics with a focus on the synthesis of novel materials and their characterization. A diverse range of synthetic techniques, such as the ceramic method and chemical vapour depostion, make solid-state materials.
