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Solving complex chemical equilibria by a method of nested iterations
Author(s) -
Storey S. H.,
Van Zeggeren F.
Publication year - 1967
Publication title -
the canadian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.404
H-Index - 67
eISSN - 1939-019X
pISSN - 0008-4034
DOI - 10.1002/cjce.5450450513
Subject(s) - variable (mathematics) , mathematics , convergence (economics) , set (abstract data type) , computation , simultaneous equations , forcing (mathematics) , computer science , algorithm , mathematical analysis , differential equation , economics , programming language , economic growth
The equilibrium composition of a mixture of molecular species can be obtained by finding the solution of a set of simultaneous non‐linear equations relating the concentrations of these species. Atom balance equations, wherein the species concentrations are related to each other through chemical equilibrium constants, form a many‐variable set of simultaneous non‐linear equations. It is shown how many‐variable problems of this type can be treated as a nested set of single‐variable equations. This treatment allows the use of recent, powerful methods for forcing convergence in single‐variable iterations. The method developed does not require explicit matrix inversion. It is fast and suitable for a small computer. The method has been found particularly useful for routine computations. Up to two non‐gaseous species can conveniently be included. An example is given of the use of the method.