A Numerical Method for Computing Equilibria in Aqueous Chemical Systems

Francois M. M. Morel; James Morgan

doi:10.1021/es60060a006

A Numerical Method for Computing Equilibria in Aqueous Chemical Systems

Francois M. M. Morel, James Morgan

Research output: Contribution to journal › Article › peer-review

218 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 language	English (US)
Pages (from-to)	58-67
Number of pages	10
Journal	Environmental Science and Technology
Volume	6
Issue number	1
DOIs	https://doi.org/10.1021/es60060a006
State	Published - Jan 1 1972

All Science Journal Classification (ASJC) codes

General Chemistry
Environmental Chemistry

Access to Document

10.1021/es60060a006

Cite this

@article{3aca5fc6c40b40b48db5ea9f5737a26e,

title = "A Numerical Method for Computing Equilibria in Aqueous Chemical Systems",

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.",

author = "Morel, {Francois M. M.} and James Morgan",

year = "1972",

month = jan,

day = "1",

doi = "10.1021/es60060a006",

language = "English (US)",

volume = "6",

pages = "58--67",

journal = "Environmental Science and Technology",

issn = "0013-936X",

publisher = "American Chemical Society",

number = "1",

}

TY - JOUR

T1 - A Numerical Method for Computing Equilibria in Aqueous Chemical Systems

AU - Morel, Francois M. M.

AU - Morgan, James

PY - 1972/1/1

Y1 - 1972/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0015282833&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0015282833&partnerID=8YFLogxK

U2 - 10.1021/es60060a006

DO - 10.1021/es60060a006

M3 - Article

AN - SCOPUS:0015282833

SN - 0013-936X

VL - 6

SP - 58

EP - 67

JO - Environmental Science and Technology

JF - Environmental Science and Technology

IS - 1

ER -

A Numerical Method for Computing Equilibria in Aqueous Chemical Systems

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this