Treatment and Analysis of Equilibrium Data by Computers
Although both graphical and numerical procedures may be used to analyze equilibrium data, high speed computation has given an enormous impetus to the development of numerical methods, and many computer programs which allow the solution of a great deal of equilibrium problems are now available. The main sources of errors, that may affect both the accurancy and the precision of the numerical answers, are described. Four computational steps are usually encountered during the solution of an equilibrium problem: a) calculation of the equilibrium concentrations of the complex species, b) calculation of the equilibrium concentrations of the free reactant species, c) calculation of the equilibrium constants, and d) determination of the chemical model of the system (i.e. the number and the stoichiometry of the species present at equilibrium). Three FORTRAN IV subroutines concerning the steps a) and b) are reported and briefly described.
KeywordsEquilibrium Constant Equilibrium Problem Complex Species Chemical Equilibrium Equilibrium Data
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