A Numerical Method for Computing Equilibria in Aqueous Chemical Systems

Francois M. M. Morel, James Morgan

Research output: Contribution to journalArticle

191 Scopus citations

Abstract

A general purpose computer program especially adapted to the study of acid-base and coordinative interactions and dissolution and precipitation in aqueous systems has been developed. The program uses the stability constant approach and the Newton-Raphson method for digital computation of equilibria. It is able to handle numerous species and to find the equilibrium set of solids. Gas phases are considered to be at constant partial pressures. The method is explained by use of the aqueous iron(III)-calcium-carbonate-phosphate system as an example. An application of the program to a system of 788 soluble species, 83 possible solids, and one gas-phase component is given as an illustration.

Original languageEnglish (US)
Pages (from-to)58-67
Number of pages10
JournalEnvironmental Science and Technology
Volume6
Issue number1
DOIs
StatePublished - Jan 1 1972

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Environmental Chemistry

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