Treatment and Analysis of Equilibrium Data by Computers

  • A. Vacca
Part of the NATO Advance Study Institutes Series book series (ASIC, volume 55)

Abstract

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.

Keywords

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References

  1. (1).
    Ralston, A.: 1965, A First Course in Numerical Analysis,McGraw Hill.Google Scholar
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    Childs, C.W., Hallman, P.S., and Perrin, D.D.: 1969, Talanta 16, p. 629; ibid., p. 1119.Google Scholar
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    Sillén, L.G.: 1958, J. Inorg. Nucl. Chem. 8, p. 176.CrossRefGoogle Scholar

Copyright information

© D. Reidel Publishing Company 1980

Authors and Affiliations

  • A. Vacca
    • 1
  1. 1.Istituto di Chimica Generale ed Inorganica dell’Università di FirenzeFirenzeItaly

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