Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Training simulationIn business, training simulation is a virtual medium through which various types of skills can be acquired. Training simulations can be used in a variety of genres; however they are most commonly used in corporate situations to improve business awareness and management skills. They are also common in academic environments as an integrated part of a business or management course. The word simulation implies an imitation of a real-life process, usually via a computer or other technological device, in order to provide a lifelike experience.
HydrogenationHydrogenation is a chemical reaction between molecular hydrogen (H2) and another compound or element, usually in the presence of a catalyst such as nickel, palladium or platinum. The process is commonly employed to reduce or saturate organic compounds. Hydrogenation typically constitutes the addition of pairs of hydrogen atoms to a molecule, often an alkene. Catalysts are required for the reaction to be usable; non-catalytic hydrogenation takes place only at very high temperatures.
Covalent bondA 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.
Radial distribution functionIn statistical mechanics, the radial distribution function, (or pair correlation function) in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle. If a given particle is taken to be at the origin O, and if is the average number density of particles, then the local time-averaged density at a distance from O is . This simplified definition holds for a homogeneous and isotropic system. A more general case will be considered below.
Fock stateIn quantum mechanics, a Fock state or number state is a quantum state that is an element of a Fock space with a well-defined number of particles (or quanta). These states are named after the Soviet physicist Vladimir Fock. Fock states play an important role in the second quantization formulation of quantum mechanics. The particle representation was first treated in detail by Paul Dirac for bosons and by Pascual Jordan and Eugene Wigner for fermions.
LiquidA liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a nearly constant volume independent of pressure. It is one of the four fundamental states of matter (the others being solid, gas, and plasma), and is the only state with a definite volume but no fixed shape. The density of a liquid is usually close to that of a solid, and much higher than that of a gas. Therefore, liquid and solid are both termed condensed matter.
DensityDensity (volumetric mass density or specific mass) is the substance's mass per unit of volume. The symbol most often used for density is ρ (the lower case Greek letter rho), although the Latin letter D can also be used. Mathematically, density is defined as mass divided by volume: where ρ is the density, m is the mass, and V is the volume. In some cases (for instance, in the United States oil and gas industry), density is loosely defined as its weight per unit volume, although this is scientifically inaccurate – this quantity is more specifically called specific weight.
Valence bond theoryIn chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed. In contrast, molecular orbital theory has orbitals that cover the whole molecule. In 1916, G. N. Lewis proposed that a chemical bond forms by the interaction of two shared bonding electrons, with the representation of molecules as Lewis structures.
Agent-based social simulationAgent-based social simulation (or ABSS) consists of social simulations that are based on agent-based modeling, and implemented using artificial agent technologies. Agent-based social simulation is a scientific discipline concerned with simulation of social phenomena, using computer-based multiagent models. In these simulations, persons or group of persons are represented by agents. MABSS is a combination of social science, multiagent simulation and computer simulation.
