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UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using interactions for each of the functional groups present on the molecules, as well as some binary interaction coefficients, the activity of each of the solutions can be calculated.
The parameters may be derived from various experimental data such as the osmotic coefficient, mixed ion activity coefficients, and salt solubility. They can be used to calculate mixed ion activity coefficients and water activities in solutions of high ionic strength for which the Debye–Hückel theory is no longer adequate.
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...
A Fourier series (/ ˈ f ʊr i eɪ,-i ər / [1]) is an expansion of a periodic function into a sum of trigonometric functions. The Fourier series is an example of a trigonometric series. [2] By expressing a function as a sum of sines and cosines, many problems involving the function become easier to analyze because trigonometric functions are ...
In mathematics, the method of equating the coefficients is a way of solving a functional equation of two expressions such as polynomials for a number of unknown parameters. It relies on the fact that two expressions are identical precisely when corresponding coefficients are equal for each different type of term.
Hess's law states that the sum of the energy changes of all thermochemical equations included in an overall reaction is equal to the overall energy change. Since Δ H {\displaystyle \Delta H} is a state function and is not dependent on how reactants become products as a result, steps (in the form of several thermochemical equations) can be used ...
By a well-known result from linear algebra, nontrivial solutions (,, …,) to the above system of linear equations can only exist if the coefficient matrix [] is singular. Hence, E {\displaystyle E} must have a value such that the determinant of the coefficient matrix vanishes:
where A and B are reactants C is a product a, b, and c are stoichiometric coefficients,. the reaction rate is often found to have the form: = [] [] Here is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the ...