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A numerical method for computing equilibriums in aqueous chemical systems

Morel, Francois and Morgan, James (1972) A numerical method for computing equilibriums in aqueous chemical systems. Environmental Science and Technology, 6 (1). pp. 58-67. ISSN 0013-936X. doi:10.1021/es60060a006. https://resolver.caltech.edu/CaltechAUTHORS:20201202-154044372

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/es60060a006DOIArticle
ORCID:
AuthorORCID
Morel, Francois0000-0002-6311-7826
Additional Information:© 1972 American Chemical Society. Received for review Nov. 25, 1970. Accepted March 14, 1971. This work was supported in part by a grant from the Gulf Oil Corp. We thank Russell E. McDuff for help in making the computations.
Funders:
Funding AgencyGrant Number
Gulf Oil CorporationUNSPECIFIED
Issue or Number:1
DOI:10.1021/es60060a006
Record Number:CaltechAUTHORS:20201202-154044372
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20201202-154044372
Official Citation:Numerical method for computing equilibriums in aqueous chemical systems Francois Morel and James Morgan Environmental Science & Technology 1972 6 (1), 58-67 DOI: 10.1021/es60060a006
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106890
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:03 Dec 2020 15:06
Last Modified:16 Nov 2021 18:57

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