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Reactive Empirical Bond Order
The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force. In this model, the total potential energy of system is a sum of nearest-neighbour pair interactions which depend not only on the distance between atoms but also on their local atomic environment. A parametrized bond order function was used to describe chemical pair bonded interactions. The early formulation and parametrization of REBO for carbon systems was done by Tersoff in 1988, based on works of Abell. The Tersoff's model could describe single, double and triple bond energies in carbon structures such as in hydrocarbons and diamonds. A significant step was taken by Brenner in 1990. He extended Tersoff's potential function to radical and conjugated hydrocarbon bonds by introducing two additional terms into the bond order function. Compared to classical first-principle and semi-empirical approaches, the REBO model is less time-consuming, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Energy
In 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. 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. The unit for energy in the International System of Units (SI) is the joule, which has the symbol J. The term ''potential energy'' was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to Greek philosopher Aristotle's concept of potentiality. Potential energy is associated with forces that act on a body in a way that the total work done by these forces on the body depends only on the initial and final positions of the body in space. These forces, that are called ''conservative forces'', can be represented at every point in space by vec ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Covalent Bonds
A covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding. Covalent bonding also includes many kinds of interactions, including σ-bonding, π-bonding, metal-to-metal bonding, agostic interactions, bent bonds, three-center two-electron bonds and three-center four-electron bonds. The term ''covalent bond'' dates from 1939. The prefix ''co-'' means ''jointly, associated in action, partnered to a lesser degree, '' etc.; thus a "co-valent bond", in essence, means that the atoms share " valence", such a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bond Order
In chemistry, bond order, as introduced by Linus Pauling, is defined as the difference between the number of bonds and anti-bonds. The bond order itself is the number of electron pairs (covalent bonds) between two atoms. For example, in diatomic nitrogen N≡N, the bond order between the two nitrogen atoms is 3 (triple bond). In acetylene H–C≡C–H, the bond order between the two carbon atoms is also 3, and the C–H bond order is 1 ( single bond). In carbon monoxide , the bond order between carbon and oxygen is 3. In thiazyl trifluoride , the bond order between sulfur and nitrogen is 3, and between sulfur and fluorine is 1. In diatomic oxygen O=O the bond order is 2 (double bond). In ethylene the bond order between the two carbon atoms is also 2. The bond order between carbon and oxygen in carbon dioxide O=C=O is also 2. In phosgene , the bond order between carbon and oxygen is 2, and between carbon and chlorine is 1. In some molecules, bond orders can be 4 (quadr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ab Initio Quantum Chemistry Methods
''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. ''Ab initio'' means "from first principles" or "from the beginning", implying that the only inputs into an ''ab initio'' calculation are physical constants. ''Ab initio'' quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn. Accuracy and scaling ''Ab initio'' electronic structure method ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Semi-empirical Quantum Chemistry Method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with ''ab initio'' results. Type of simplifications used Semi-empirical methods follow what are often called empirical methods where the two-electron p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Carbon Nanotubes
A scanning tunneling microscopy image of a single-walled carbon nanotube Rotating single-walled zigzag carbon nanotube A carbon nanotube (CNT) is a tube made of carbon with diameters typically measured in nanometers. ''Single-wall carbon nanotubes'' (''SWCNTs'') are one of the allotropes of carbon, intermediate between fullerene cages and flat graphene, with diameters in the range of a nanometre. Although not made this way, single-wall carbon nanotubes can be idealized as cutouts from a two-dimensional Hexagonal tiling, hexagonal lattice of carbon atoms rolled up along one of the Bravais lattice vectors of the hexagonal lattice to form a hollow cylinder. In this construction, periodic boundary conditions are imposed over the length of this roll-up vector to yield a helical lattice of seamlessly bonded carbon atoms on the cylinder surface. ''Multi-wall carbon nanotubes'' (''MWCNTs'') consisting of nested single-wall carbon nanotubes weakly bound together by van der Waals i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Collisions
In physics, a collision is any event in which two or more bodies exert forces on each other in a relatively short time. Although the most common use of the word ''collision'' refers to incidents in which two or more objects collide with great force, the scientific use of the term implies nothing about the magnitude of the force. Some examples of physical interactions that scientists would consider collisions are the following: * When an insect lands on a plant's leaf, its legs are said to collide with the leaf. * When a cat strides across a lawn, each contact that its paws make with the ground is considered a collision, as well as each brush of its fur against a blade of grass. * When a boxer throws a punch, their fist is said to collide with the opponents body. * When an astronomical object merges with a black hole, they are considered to collide. Some colloquial uses of the word collision are the following: * A traffic collision involves at least one automobile. * A mid-a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Simulations
A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games. Simulation is also used with scientific modelling of natural systems or human systems to gain insight into their functioning, as in economics. Simulation can be used to show the eventual real effects of alternative conditions and courses of action. Simulation is also used when the real system cannot be engaged, because it may not be accessible, or it may be dangerous or unacceptable to engage, or it is being designed but not yet built, or it may simply not ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Physics
Chemical physics is a subdiscipline of chemistry and physics that investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics; it is the branch of physics that studies chemical processes from the point of view of physics. While at the interface of physics and chemistry, chemical physics is distinct from physical chemistry in that it focuses more on the characteristic elements and theories of physics. Meanwhile, physical chemistry studies the physical nature of chemistry. Nonetheless, the distinction between the two fields is vague, and scientists often practice in both fields during the course of their research. The United States Department of Education defines chemical physics as "A program that focuses on the scientific study of structural phenomena combining the disciplines of physical chemistry and atomic/molecular physics. Includes instruction in heterogeneous structures, alignment and surface phenomena, quantum t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
