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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [ 2 ] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [ 3 ]
Rate equation. In chemistry, the rate equation (also known as the rate law or empirical differential rate equation) is an empirical differential mathematical expression for the reaction rate of a given reaction in terms of concentrations of chemical species and constant parameters (normally rate coefficients and partial orders of reaction) only ...
Stoichiometry. A stoichiometric diagram of the combustion reaction of methane. Stoichiometry (/ ˌstɔɪkiˈɒmɪtri /) is the relationship between the weights of reactants and products before, during, and following chemical reactions. Stoichiometry is founded on the law of conservation of mass where the total mass of the reactants equals the ...
A chemical equation is the symbolic representation of a chemical reaction in the form of symbols and chemical formulas.The reactant entities are given on the left-hand side and the product entities are on the right-hand side with a plus sign between the entities in both the reactants and the products, and an arrow that points towards the products to show the direction of the reaction. [1]
It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1770). [1]
It was created by Joseph L. Doob and others (circa 1945), presented by Dan Gillespie in 1976, and popularized in 1977 in a paper where he uses it to simulate chemical or biochemical systems of reactions efficiently and accurately using limited computational power (see stochastic simulation). [1] As computers have become faster, the algorithm ...
Stiff equation. In mathematics, a stiff equation is a differential equation for which certain numerical methods for solving the equation are numerically unstable, unless the step size is taken to be extremely small. It has proven difficult to formulate a precise definition of stiffness, but the main idea is that the equation includes some terms ...
Damköhler numbers. The Damköhler numbers (Da) are dimensionless numbers used in chemical engineering to relate the chemical reaction timescale (reaction rate) to the transport phenomena rate occurring in a system. It is named after German chemist Gerhard Damköhler, who worked in chemical engineering, thermodynamics, and fluid dynamics. [1]